============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. TYR 12 0.840 13.533 24.010 49.751 -99.200 -91.000 TYR 21 0.840 -1.016 19.076 44.085 -99.200 -91.000 TYR 23 0.840 -5.046 14.500 41.414 -99.200 -91.000 PHE 36 1.000 -22.720 14.714 31.156 -99.200 -91.000 TYR 45 0.840 -1.022 11.806 45.857 -99.200 -91.000 PHE 47 1.000 3.895 14.690 44.459 -99.200 -91.000 HIS 81 0.900 33.813 21.741 24.415 -99.200 -91.000 PHE 85 1.000 26.652 27.090 13.353 -99.200 -91.000 TYR 96 0.840 21.806 22.607 24.145 -99.200 -91.000 PHE 97 1.000 17.072 29.605 19.147 -99.200 -91.000 TYR 118 0.840 5.015 34.014 30.411 -99.200 -91.000 PHE 121 1.000 9.895 23.023 31.270 -99.200 -91.000 PHE 133 1.000 22.260 15.336 28.371 -99.200 -91.000 TRP 138 1.040 24.938 -0.774 22.842 -99.200 -91.000 TRP6 138 1.020 23.523 0.448 24.264 -99.200 -91.000 TYR 146 0.840 34.169 14.623 9.613 -99.200 -91.000 TYR 157 0.840 32.173 21.118 4.337 -99.200 -91.000 TYR 177 0.840 20.971 -6.754 11.122 -99.200 -91.000 TYR 178 0.840 18.326 -10.702 17.792 -99.200 -91.000 PHE 181 1.000 12.553 -9.673 15.970 -99.200 -91.000 TRP 208 1.040 21.163 -14.851 30.032 -99.200 -91.000 TRP6 208 1.020 19.324 -13.764 31.077 -99.200 -91.000 HIS 210 0.900 22.885 -12.388 21.044 -99.200 -91.000 PHE 221 1.000 28.436 6.000 29.065 -99.200 -91.000 TRP 234 1.040 15.061 1.569 19.294 -99.200 -91.000 TRP6 234 1.020 16.042 -0.575 19.110 -99.200 -91.000 TYR 241 0.840 4.168 -2.036 16.295 -99.200 -91.000 HIS 263 0.900 9.314 -18.011 21.609 -99.200 -91.000 PHE 272 1.000 20.453 -2.771 22.299 -99.200 -91.000 TYR 283 0.840 14.714 0.935 26.175 -99.200 -91.000 PHE 292 1.000 9.083 0.730 27.248 -99.200 -91.000 HIS 302 0.900 11.128 -7.903 40.895 -99.200 -91.000 PHE 306 1.000 10.821 6.746 37.352 -99.200 -91.000 PHE 326 1.000 -8.412 27.146 15.977 -99.200 -91.000 TYR 340 0.840 2.456 16.924 1.004 -99.200 -91.000 HIS 342 0.900 10.305 14.622 1.511 -99.200 -91.000 TYR 350 0.840 -6.039 19.457 9.913 -99.200 -91.000 TYR 351 0.840 -14.588 20.175 2.776 -99.200 -91.000 HIS 359 0.900 -19.046 21.886 3.622 -99.200 -91.000 HIS 365 0.900 4.430 22.664 1.976 -99.200 -91.000 PHE 387 1.000 12.277 17.796 38.268 -99.200 -91.000 TYR 393 0.840 3.608 7.964 44.293 -99.200 -91.000 PHE 406 1.000 8.780 10.555 51.216 -99.200 -91.000 PHE 409 1.000 6.765 10.927 39.197 -99.200 -91.000 TYR 410 0.840 2.848 1.926 36.259 -99.200 -91.000 PHE 415 1.000 4.433 14.381 35.360 -99.200 -91.000 TYR 418 0.840 5.394 19.191 24.387 -99.200 -91.000 TRP 419 1.040 9.133 16.395 24.962 -99.200 -91.000 TRP6 419 1.020 8.940 16.482 27.320 -99.200 -91.000 PHE 429 1.000 -5.731 4.679 34.644 -99.200 -91.000 HIS 430 0.900 -10.682 4.760 26.445 -99.200 -91.000 PHE 445 1.000 5.745 16.238 39.160 -99.200 -91.000 PHE 460 1.000 -11.550 35.407 39.635 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jkfB1 THR 10 HA 0.01 -0.11 0.22 -0.75 4.39 3.75 1jkfB1 THR 10 HB 0.01 0.02 0.09 -0.04 4.32 4.40 1jkfB1 THR 10 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.04 1jkfB1 SER 11 H 0.00 0.13 0.15 -0.55 8.46 8.19 1jkfB1 SER 11 HA -0.01 0.37 0.87 -0.75 4.49 4.97 1jkfB1 SER 11 HB2 -0.01 0.01 -0.19 -0.04 3.95 3.71 1jkfB1 SER 11 HB3 -0.01 -0.11 -0.07 -0.04 3.93 3.70 1jkfB1 VAL 12 H -0.01 0.45 0.14 -0.55 8.24 8.26 1jkfB1 VAL 12 HA -0.00 0.09 0.99 -0.75 4.13 4.46 1jkfB1 VAL 12 HB -0.02 0.23 -0.02 -0.04 2.12 2.28 1jkfB1 VAL 12 HG13 -0.01 -0.03 -0.27 -0.04 0.97 0.62 1jkfB1 VAL 12 HG23 -0.01 -0.03 -0.29 -0.04 0.95 0.58 1jkfB1 LYS 13 H 0.01 0.18 0.04 -0.55 8.42 8.09 1jkfB1 LYS 13 HA 0.05 0.22 0.94 -0.75 4.32 4.77 1jkfB1 LYS 13 HB2 0.01 0.03 -0.14 -0.04 1.87 1.73 1jkfB1 LYS 13 HB3 0.02 -0.05 0.12 -0.04 1.79 1.84 1jkfB1 LYS 13 HG2 0.03 -0.04 -0.05 -0.04 1.46 1.36 1jkfB1 LYS 13 HG3 0.04 -0.05 -0.22 -0.04 1.46 1.20 1jkfB1 LYS 13 HD2 0.10 0.04 0.06 -0.04 1.69 1.85 1jkfB1 LYS 13 HD3 0.05 0.03 0.01 -0.04 1.68 1.73 1jkfB1 LYS 13 HE2 0.10 -0.05 -0.02 -0.04 2.99 2.98 1jkfB1 LYS 13 HE3 0.10 -0.03 -0.09 -0.04 2.99 2.93 1jkfB1 VAL 14 H 0.05 0.26 0.07 -0.55 8.24 8.08 1jkfB1 VAL 14 HA 0.02 0.08 0.80 -0.75 4.13 4.27 1jkfB1 VAL 14 HB 0.01 -0.04 -0.02 -0.04 2.12 2.03 1jkfB1 VAL 14 HG13 0.03 0.07 0.12 -0.04 0.97 1.15 1jkfB1 VAL 14 HG23 0.01 -0.02 -0.25 -0.04 0.95 0.65 1jkfB1 VAL 15 H 0.02 0.14 0.14 -0.55 8.24 7.98 1jkfB1 VAL 15 HA 0.03 0.13 0.61 -0.75 4.13 4.15 1jkfB1 VAL 15 HB 0.02 0.01 0.10 -0.04 2.12 2.20 1jkfB1 VAL 15 HG13 0.02 0.01 0.03 -0.04 0.97 0.99 1jkfB1 VAL 15 HG23 0.01 -0.01 0.19 -0.04 0.95 1.10 1jkfB1 THR 16 H 0.01 0.39 0.29 -0.55 8.28 8.42 1jkfB1 THR 16 HA 0.01 0.16 0.85 -0.75 4.39 4.66 1jkfB1 THR 16 HB 0.01 0.13 -0.06 -0.04 4.32 4.37 1jkfB1 THR 16 HG23 -0.01 0.07 -0.08 -0.04 1.22 1.16 1jkfB1 ASP 17 H 0.01 0.11 0.23 -0.55 8.40 8.19 1jkfB1 ASP 17 HA -0.02 0.32 0.91 -0.75 4.63 5.09 1jkfB1 ASP 17 HB2 0.00 0.01 0.17 -0.04 2.71 2.85 1jkfB1 ASP 17 HB3 0.00 0.06 -0.02 -0.04 2.70 2.70 1jkfB1 LYS 18 H 0.00 0.07 0.18 -0.55 8.42 8.12 1jkfB1 LYS 18 HA 0.03 0.12 0.65 -0.75 4.32 4.36 1jkfB1 LYS 18 HB2 0.05 0.07 0.11 -0.04 1.87 2.05 1jkfB1 LYS 18 HB3 0.08 0.19 0.31 -0.04 1.79 2.33 1jkfB1 LYS 18 HG2 0.04 -0.04 0.03 -0.04 1.46 1.44 1jkfB1 LYS 18 HG3 0.04 -0.06 0.15 -0.04 1.46 1.54 1jkfB1 LYS 18 HD2 0.10 0.07 0.09 -0.04 1.69 1.91 1jkfB1 LYS 18 HD3 0.08 0.00 0.06 -0.04 1.68 1.77 1jkfB1 LYS 18 HE2 0.06 -0.03 0.00 -0.04 2.99 2.99 1jkfB1 LYS 18 HE3 0.04 -0.06 0.02 -0.04 2.99 2.95 1jkfB1 CYS 19 H -0.05 -0.02 -0.32 -0.55 8.50 7.56 1jkfB1 CYS 19 HA -0.10 0.41 1.16 -0.75 4.58 5.29 1jkfB1 CYS 19 HB2 -0.16 -0.05 0.02 -0.04 2.97 2.74 1jkfB1 CYS 19 HB3 -0.43 0.04 -0.07 -0.04 2.97 2.47 1jkfB1 THR 20 H -0.14 0.71 0.35 -0.55 8.28 8.66 1jkfB1 THR 20 HA -0.14 0.17 0.95 -0.75 4.39 4.61 1jkfB1 THR 20 HB -0.02 -0.06 0.09 -0.04 4.32 4.29 1jkfB1 THR 20 HG23 0.00 0.00 -0.08 -0.04 1.22 1.10 1jkfB1 TYR 21 H -0.00 0.21 0.13 -0.55 8.29 8.07 1jkfB1 TYR 21 HA 0.00 0.17 1.10 -0.75 4.56 5.08 1jkfB1 TYR 21 HB2 0.00 -0.01 0.21 -0.04 3.06 3.22 1jkfB1 TYR 21 HB3 -0.00 0.01 -0.01 -0.04 2.98 2.94 1jkfB1 TYR 21 HD2 0.00 -0.02 -0.02 -0.04 7.15 7.07 1jkfB1 TYR 21 HE2 -0.00 0.02 -0.03 -0.04 6.85 6.80 1jkfB1 LYS 22 H 0.09 0.39 0.13 -0.55 8.42 8.48 1jkfB1 LYS 22 HA 0.04 0.03 0.46 -0.75 4.32 4.10 1jkfB1 LYS 22 HB2 0.02 -0.02 0.09 -0.04 1.87 1.91 1jkfB1 LYS 22 HB3 0.03 0.17 0.17 -0.04 1.79 2.11 1jkfB1 LYS 22 HG2 -0.01 0.04 0.03 -0.04 1.46 1.48 1jkfB1 LYS 22 HG3 0.01 -0.50 0.12 -0.04 1.46 1.05 1jkfB1 LYS 22 HD2 0.01 0.06 -0.11 -0.04 1.69 1.62 1jkfB1 LYS 22 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 1jkfB1 LYS 22 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1jkfB1 LYS 22 HE3 -0.01 0.23 0.10 -0.04 2.99 3.27 1jkfB1 ASP 23 H 0.01 0.24 -0.02 -0.55 8.40 8.09 1jkfB1 ASP 23 HA 0.01 0.14 0.63 -0.75 4.63 4.65 1jkfB1 ASP 23 HB2 0.01 0.01 -0.21 -0.04 2.71 2.47 1jkfB1 ASP 23 HB3 -0.01 -0.01 0.06 -0.04 2.70 2.71 1jkfB1 ASN 24 H -0.03 0.21 0.03 -0.55 8.53 8.19 1jkfB1 ASN 24 HA -0.04 0.07 0.29 -0.75 4.76 4.33 1jkfB1 ASN 24 HB2 -0.03 0.20 0.05 -0.04 2.88 3.07 1jkfB1 ASN 24 HB3 -0.03 -0.02 0.15 -0.04 2.79 2.84 1jkfB1 ASN 24 HD21 -0.03 0.01 -0.05 -0.04 7.03 6.91 1jkfB1 ASN 24 HD22 -0.03 0.01 -0.05 -0.04 7.74 7.64 1jkfB1 GLU 25 H 0.03 0.14 -0.34 -0.55 8.60 7.87 1jkfB1 GLU 25 HA -0.03 0.08 0.44 -0.75 4.29 4.02 1jkfB1 GLU 25 HB2 -0.03 0.18 -0.31 -0.04 2.09 1.88 1jkfB1 GLU 25 HB3 -0.01 -0.14 0.01 -0.04 1.99 1.81 1jkfB1 GLU 25 HG2 -0.09 -0.03 -0.03 -0.04 2.34 2.15 1jkfB1 GLU 25 HG3 -0.10 -0.00 -0.12 -0.04 2.34 2.08 1jkfB1 LEU 26 H 0.02 0.49 0.11 -0.55 8.37 8.45 1jkfB1 LEU 26 HA 0.14 0.19 1.13 -0.75 4.35 5.06 1jkfB1 LEU 26 HB2 0.39 -0.04 0.04 -0.04 1.64 1.98 1jkfB1 LEU 26 HB3 0.10 0.18 0.23 -0.04 1.64 2.11 1jkfB1 LEU 26 HG 0.06 -0.02 -0.30 -0.04 1.64 1.34 1jkfB1 LEU 26 HD13 -0.20 0.02 -0.08 -0.04 0.93 0.63 1jkfB1 LEU 26 HD23 0.18 0.04 -0.04 -0.04 0.89 1.03 1jkfB1 LEU 27 H 0.00 0.67 0.41 -0.55 8.37 8.91 1jkfB1 LEU 27 HA 0.14 0.26 0.98 -0.75 4.35 4.98 1jkfB1 LEU 27 HB2 0.05 0.00 0.16 -0.04 1.64 1.81 1jkfB1 LEU 27 HB3 0.11 -0.01 -0.02 -0.04 1.64 1.68 1jkfB1 LEU 27 HG 0.05 -0.04 -0.24 -0.04 1.64 1.37 1jkfB1 LEU 27 HD13 0.14 -0.01 -0.07 -0.04 0.93 0.95 1jkfB1 LEU 27 HD23 0.34 0.03 -0.13 -0.04 0.89 1.09 1jkfB1 THR 28 H 0.19 0.35 0.33 -0.55 8.28 8.61 1jkfB1 THR 28 HA 0.06 0.42 1.18 -0.75 4.39 5.30 1jkfB1 THR 28 HB 0.22 -0.12 0.11 -0.04 4.32 4.49 1jkfB1 THR 28 HG23 0.12 0.01 -0.15 -0.04 1.22 1.16 1jkfB1 LYS 29 H 0.10 0.61 0.37 -0.55 8.42 8.95 1jkfB1 LYS 29 HA 0.14 0.23 1.04 -0.75 4.32 4.98 1jkfB1 LYS 29 HB2 0.06 0.10 0.24 -0.04 1.87 2.24 1jkfB1 LYS 29 HB3 0.08 -0.07 0.11 -0.04 1.79 1.87 1jkfB1 LYS 29 HG2 0.05 -0.03 0.03 -0.04 1.46 1.47 1jkfB1 LYS 29 HG3 0.05 0.00 0.03 -0.04 1.46 1.50 1jkfB1 LYS 29 HD2 0.03 0.03 -0.01 -0.04 1.69 1.69 1jkfB1 LYS 29 HD3 0.03 -0.01 0.01 -0.04 1.68 1.66 1jkfB1 LYS 29 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1jkfB1 LYS 29 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1jkfB1 TYR 30 H 0.27 0.63 0.36 -0.55 8.29 9.00 1jkfB1 TYR 30 HA 0.16 0.15 0.89 -0.75 4.56 5.00 1jkfB1 TYR 30 HB2 0.30 0.10 -0.24 -0.04 3.06 3.18 1jkfB1 TYR 30 HB3 0.45 -0.04 -0.03 -0.04 2.98 3.32 1jkfB1 TYR 30 HD2 0.27 -0.00 -0.10 -0.04 7.15 7.28 1jkfB1 TYR 30 HE2 0.25 0.02 -0.09 -0.04 6.85 6.99 1jkfB1 SER 31 H -0.46 0.23 0.11 -0.55 8.46 7.79 1jkfB1 SER 31 HA -0.10 0.10 0.87 -0.75 4.49 4.61 1jkfB1 SER 31 HB2 -0.08 -0.00 0.00 -0.04 3.95 3.83 1jkfB1 SER 31 HB3 -0.17 0.03 0.18 -0.04 3.93 3.93 1jkfB1 TYR 32 H 0.15 0.45 0.20 -0.55 8.29 8.54 1jkfB1 TYR 32 HA 0.00 0.11 0.62 -0.75 4.56 4.54 1jkfB1 TYR 32 HB2 0.44 -0.02 0.06 -0.04 3.06 3.50 1jkfB1 TYR 32 HB3 0.33 0.15 0.28 -0.04 2.98 3.69 1jkfB1 TYR 32 HD2 0.30 -0.01 -0.04 -0.04 7.15 7.36 1jkfB1 TYR 32 HE2 0.10 -0.02 -0.07 -0.04 6.85 6.81 1jkfB1 GLU 33 H -0.08 0.26 0.27 -0.55 8.60 8.50 1jkfB1 GLU 33 HA -0.15 0.23 0.79 -0.75 4.29 4.41 1jkfB1 GLU 33 HB2 -0.06 -0.00 0.17 -0.04 2.09 2.16 1jkfB1 GLU 33 HB3 -0.08 0.01 0.05 -0.04 1.99 1.93 1jkfB1 GLU 33 HG2 -0.06 -0.03 -0.05 -0.04 2.34 2.15 1jkfB1 GLU 33 HG3 -0.07 0.09 0.01 -0.04 2.34 2.33 1jkfB1 ASN 34 H -0.18 0.65 0.42 -0.55 8.53 8.88 1jkfB1 ASN 34 HA -0.16 0.12 0.58 -0.75 4.76 4.55 1jkfB1 ASN 34 HB2 -0.73 0.08 -0.34 -0.04 2.88 1.85 1jkfB1 ASN 34 HB3 -0.19 -0.02 -0.03 -0.04 2.79 2.51 1jkfB1 ASN 34 HD21 0.07 0.02 0.04 -0.04 7.03 7.12 1jkfB1 ASN 34 HD22 0.06 -0.00 -0.02 -0.04 7.74 7.74 1jkfB1 ALA 35 H -0.05 0.28 0.17 -0.55 8.40 8.26 1jkfB1 ALA 35 HA -0.03 0.14 0.64 -0.75 4.34 4.34 1jkfB1 ALA 35 HB3 -0.02 0.02 -0.19 -0.04 1.41 1.18 1jkfB1 VAL 36 H -0.01 0.52 0.23 -0.55 8.24 8.44 1jkfB1 VAL 36 HA -0.00 0.15 0.88 -0.75 4.13 4.40 1jkfB1 VAL 36 HB 0.00 0.02 0.14 -0.04 2.12 2.25 1jkfB1 VAL 36 HG13 0.00 0.00 -0.08 -0.04 0.97 0.85 1jkfB1 VAL 36 HG23 0.01 -0.00 -0.06 -0.04 0.95 0.85 1jkfB1 VAL 37 H 0.01 0.27 0.22 -0.55 8.24 8.18 1jkfB1 VAL 37 HA 0.04 0.54 1.03 -0.75 4.13 4.97 1jkfB1 VAL 37 HB 0.06 -0.02 -0.26 -0.04 2.12 1.86 1jkfB1 VAL 37 HG13 -0.02 0.01 -0.31 -0.04 0.97 0.62 1jkfB1 VAL 37 HG23 0.08 -0.03 -0.21 -0.04 0.95 0.75 1jkfB1 THR 38 H 0.07 0.29 0.12 -0.55 8.28 8.21 1jkfB1 THR 38 HA 0.05 0.16 0.82 -0.75 4.39 4.66 1jkfB1 THR 38 HB 0.02 0.01 -0.20 -0.04 4.32 4.11 1jkfB1 THR 38 HG23 0.01 0.00 0.10 -0.04 1.22 1.29 1jkfB1 LYS 39 H 0.15 0.11 0.06 -0.55 8.42 8.19 1jkfB1 LYS 39 HA -0.12 0.31 0.66 -0.75 4.32 4.41 1jkfB1 LYS 39 HB2 0.01 -0.07 0.02 -0.04 1.87 1.79 1jkfB1 LYS 39 HB3 0.08 -0.03 0.07 -0.04 1.79 1.87 1jkfB1 LYS 39 HG2 -0.18 0.06 -0.21 -0.04 1.46 1.09 1jkfB1 LYS 39 HG3 -0.56 -0.07 -0.02 -0.04 1.46 0.77 1jkfB1 LYS 39 HD2 -0.32 0.08 0.03 -0.04 1.69 1.43 1jkfB1 LYS 39 HD3 -0.70 -0.06 -0.06 -0.04 1.68 0.82 1jkfB1 LYS 39 HE2 -0.02 -0.01 -0.09 -0.04 2.99 2.83 1jkfB1 LYS 39 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.90 1jkfB1 THR 40 H -0.13 0.43 0.28 -0.55 8.28 8.31 1jkfB1 THR 40 HA -0.04 0.07 0.56 -0.75 4.39 4.23 1jkfB1 THR 40 HB -0.03 -0.08 0.07 -0.04 4.32 4.24 1jkfB1 THR 40 HG23 -0.02 0.02 -0.06 -0.04 1.22 1.12 1jkfB1 ALA 41 H -0.04 0.08 0.11 -0.55 8.40 8.01 1jkfB1 ALA 41 HA -0.04 -0.06 0.42 -0.75 4.34 3.90 1jkfB1 ALA 41 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 1jkfB1 SER 42 H -0.05 0.02 0.11 -0.55 8.46 7.99 1jkfB1 SER 42 HA -0.06 -0.01 0.32 -0.75 4.49 3.99 1jkfB1 SER 42 HB2 -0.05 -0.06 -0.08 -0.04 3.95 3.72 1jkfB1 SER 42 HB3 -0.07 0.44 0.42 -0.04 3.93 4.68 1jkfB1 GLY 43 H -0.09 0.12 0.11 -0.55 8.43 8.02 1jkfB1 GLY 43 HA2 -0.29 0.18 0.83 -0.51 4.01 4.22 1jkfB1 GLY 43 HA3 -0.14 -0.01 0.37 -0.51 4.01 3.72 1jkfB1 ARG 44 H -0.36 0.37 -0.09 -0.55 8.46 7.83 1jkfB1 ARG 44 HA -0.16 0.11 0.81 -0.75 4.34 4.35 1jkfB1 ARG 44 HB2 -0.09 0.01 -0.15 -0.04 1.90 1.63 1jkfB1 ARG 44 HB3 -0.11 0.07 0.05 -0.04 1.80 1.77 1jkfB1 ARG 44 HG2 -0.03 -0.01 -0.38 -0.04 1.67 1.21 1jkfB1 ARG 44 HG3 -0.02 0.01 -0.02 -0.04 1.67 1.59 1jkfB1 ARG 44 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.10 1jkfB1 ARG 44 HD3 -0.04 0.00 -0.05 -0.04 3.22 3.09 1jkfB1 PHE 45 H 0.07 0.20 0.08 -0.55 8.34 8.14 1jkfB1 PHE 45 HA -0.01 0.13 0.78 -0.75 4.62 4.76 1jkfB1 PHE 45 HB2 -0.01 0.02 0.08 -0.04 3.15 3.21 1jkfB1 PHE 45 HB3 -0.01 0.00 -0.10 -0.04 3.06 2.91 1jkfB1 PHE 45 HD2 -0.01 -0.02 -0.05 -0.04 7.28 7.17 1jkfB1 PHE 45 HE2 -0.01 0.03 -0.06 -0.04 7.38 7.30 1jkfB1 PHE 45 HZ -0.01 0.02 -0.05 -0.04 7.32 7.24 1jkfB1 ASP 46 H 0.09 0.24 -0.02 -0.55 8.40 8.16 1jkfB1 ASP 46 HA 0.05 0.16 0.83 -0.75 4.63 4.91 1jkfB1 ASP 46 HB2 0.02 0.06 0.18 -0.04 2.71 2.94 1jkfB1 ASP 46 HB3 0.02 0.03 -0.04 -0.04 2.70 2.67 1jkfB1 VAL 47 H 0.04 0.23 0.14 -0.55 8.24 8.09 1jkfB1 VAL 47 HA 0.02 0.33 1.14 -0.75 4.13 4.87 1jkfB1 VAL 47 HB 0.02 -0.04 -0.13 -0.04 2.12 1.92 1jkfB1 VAL 47 HG13 0.02 0.01 0.06 -0.04 0.97 1.02 1jkfB1 VAL 47 HG23 -0.00 -0.00 -0.29 -0.04 0.95 0.61 1jkfB1 THR 48 H 0.01 0.78 0.31 -0.55 8.28 8.83 1jkfB1 THR 48 HA 0.00 0.20 0.98 -0.75 4.39 4.81 1jkfB1 THR 48 HB 0.00 -0.06 0.19 -0.04 4.32 4.41 1jkfB1 THR 48 HG23 -0.00 0.03 -0.02 -0.04 1.22 1.18 1jkfB1 PRO 49 HA -0.03 0.18 0.70 -0.51 4.44 4.79 1jkfB1 PRO 49 HB2 -0.02 -0.03 0.05 -0.04 2.28 2.24 1jkfB1 PRO 49 HB3 -0.03 0.07 0.10 -0.04 2.02 2.12 1jkfB1 PRO 49 HG2 -0.01 0.01 0.06 -0.04 2.03 2.05 1jkfB1 PRO 49 HG3 -0.01 0.02 0.01 -0.04 2.03 2.01 1jkfB1 PRO 49 HD2 -0.01 0.07 0.22 -0.04 3.68 3.92 1jkfB1 PRO 49 HD3 -0.00 0.33 0.01 -0.04 3.65 3.95 1jkfB1 THR 50 H -0.05 0.63 0.23 -0.55 8.28 8.54 1jkfB1 THR 50 HA -0.02 0.18 0.99 -0.75 4.39 4.79 1jkfB1 THR 50 HB -0.00 0.04 0.00 -0.04 4.32 4.32 1jkfB1 THR 50 HG23 -0.00 0.02 -0.15 -0.04 1.22 1.05 1jkfB1 VAL 51 H -0.01 0.23 0.20 -0.55 8.24 8.11 1jkfB1 VAL 51 HA -0.04 0.38 0.85 -0.75 4.13 4.56 1jkfB1 VAL 51 HB -0.02 -0.03 -0.04 -0.04 2.12 1.99 1jkfB1 VAL 51 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 1jkfB1 VAL 51 HG23 -0.03 0.01 -0.24 -0.04 0.95 0.65 1jkfB1 GLN 52 H 0.08 0.30 0.04 -0.55 8.47 8.34 1jkfB1 GLN 52 HA -0.03 0.06 0.63 -0.75 4.36 4.26 1jkfB1 GLN 52 HB2 0.08 0.08 -0.06 -0.04 2.15 2.20 1jkfB1 GLN 52 HB3 0.32 0.02 0.01 -0.04 2.02 2.33 1jkfB1 GLN 52 HG2 0.02 -0.03 -0.05 -0.04 2.40 2.30 1jkfB1 GLN 52 HG3 -0.38 -0.02 -0.18 -0.04 2.39 1.76 1jkfB1 GLN 52 HE21 -0.13 -0.02 -0.09 -0.04 6.97 6.68 1jkfB1 GLN 52 HE22 -0.07 -0.03 -0.03 -0.04 7.69 7.53 1jkfB1 ASP 53 H -0.09 0.22 0.24 -0.55 8.40 8.22 1jkfB1 ASP 53 HA 0.07 0.17 1.01 -0.75 4.63 5.13 1jkfB1 ASP 53 HB2 -0.07 0.07 0.17 -0.04 2.71 2.85 1jkfB1 ASP 53 HB3 -0.01 0.05 0.06 -0.04 2.70 2.76 1jkfB1 TYR 54 H 0.24 0.60 0.49 -0.55 8.29 9.06 1jkfB1 TYR 54 HA -0.09 0.26 1.20 -0.75 4.56 5.18 1jkfB1 TYR 54 HB2 -0.16 -0.01 0.03 -0.04 3.06 2.88 1jkfB1 TYR 54 HB3 -0.52 -0.05 0.05 -0.04 2.98 2.42 1jkfB1 TYR 54 HD2 0.14 -0.01 -0.18 -0.04 7.15 7.06 1jkfB1 TYR 54 HE2 0.17 0.02 -0.08 -0.04 6.85 6.91 1jkfB1 VAL 55 H -0.10 0.53 0.44 -0.55 8.24 8.56 1jkfB1 VAL 55 HA 0.08 0.45 1.12 -0.75 4.13 5.03 1jkfB1 VAL 55 HB -0.18 -0.09 0.15 -0.04 2.12 1.96 1jkfB1 VAL 55 HG13 0.14 0.01 -0.10 -0.04 0.97 0.97 1jkfB1 VAL 55 HG23 -0.04 -0.01 -0.14 -0.04 0.95 0.73 1jkfB1 PHE 56 H 0.29 0.73 0.37 -0.55 8.34 9.18 1jkfB1 PHE 56 HA 0.29 0.16 1.20 -0.75 4.62 5.52 1jkfB1 PHE 56 HB2 0.12 0.00 0.12 -0.04 3.15 3.36 1jkfB1 PHE 56 HB3 0.14 0.10 -0.08 -0.04 3.06 3.18 1jkfB1 PHE 56 HD2 0.26 0.09 -0.15 -0.04 7.28 7.44 1jkfB1 PHE 56 HE2 0.23 -0.01 -0.12 -0.04 7.38 7.44 1jkfB1 PHE 56 HZ -0.19 -0.01 -0.10 -0.04 7.32 6.99 1jkfB1 LYS 57 H 0.44 0.61 0.35 -0.55 8.42 9.27 1jkfB1 LYS 57 HA 0.11 0.43 1.04 -0.75 4.32 5.14 1jkfB1 LYS 57 HB2 -0.40 -0.08 0.02 -0.04 1.87 1.37 1jkfB1 LYS 57 HB3 -0.10 -0.04 0.20 -0.04 1.79 1.81 1jkfB1 LYS 57 HG2 -0.16 -0.02 -0.27 -0.04 1.46 0.97 1jkfB1 LYS 57 HG3 -0.17 0.01 -0.12 -0.04 1.46 1.14 1jkfB1 LYS 57 HD2 -0.31 0.01 -0.06 -0.04 1.69 1.29 1jkfB1 LYS 57 HD3 -0.73 -0.04 -0.06 -0.04 1.68 0.81 1jkfB1 LYS 57 HE2 -1.21 -0.05 -0.02 -0.04 2.99 1.67 1jkfB1 LYS 57 HE3 -0.30 0.03 -0.04 -0.04 2.99 2.64 1jkfB1 LEU 58 H 0.03 0.66 0.35 -0.55 8.37 8.86 1jkfB1 LEU 58 HA -0.09 0.42 1.22 -0.75 4.35 5.15 1jkfB1 LEU 58 HB2 -0.06 -0.02 -0.06 -0.04 1.64 1.45 1jkfB1 LEU 58 HB3 -0.01 -0.09 0.18 -0.04 1.64 1.67 1jkfB1 LEU 58 HG -0.24 -0.05 -0.07 -0.04 1.64 1.25 1jkfB1 LEU 58 HD13 -0.07 -0.04 -0.17 -0.04 0.93 0.61 1jkfB1 LEU 58 HD23 -0.42 0.04 -0.15 -0.04 0.89 0.32 1jkfB1 ASP 59 H -0.10 0.48 0.15 -0.55 8.40 8.39 1jkfB1 ASP 59 HA -0.07 -0.06 0.49 -0.75 4.63 4.24 1jkfB1 ASP 59 HB2 -0.08 -0.05 0.16 -0.04 2.71 2.70 1jkfB1 ASP 59 HB3 -0.09 0.08 0.30 -0.04 2.70 2.96 1jkfB1 LEU 60 H -0.04 0.05 -0.09 -0.55 8.37 7.73 1jkfB1 LEU 60 HA -0.06 0.18 0.35 -0.75 4.35 4.07 1jkfB1 LEU 60 HB2 -0.03 -0.26 -0.05 -0.04 1.64 1.26 1jkfB1 LEU 60 HB3 -0.05 -0.01 -0.01 -0.04 1.64 1.53 1jkfB1 LEU 60 HG -0.07 0.07 0.05 -0.04 1.64 1.64 1jkfB1 LEU 60 HD13 0.01 0.03 -0.03 -0.04 0.93 0.90 1jkfB1 LEU 60 HD23 -0.14 -0.05 -0.03 -0.04 0.89 0.63 1jkfB1 LYS 61 H -0.05 0.07 -0.38 -0.55 8.42 7.51 1jkfB1 LYS 61 HA -0.03 0.07 0.70 -0.75 4.32 4.30 1jkfB1 LYS 61 HB2 -0.03 -0.03 0.04 -0.04 1.87 1.81 1jkfB1 LYS 61 HB3 -0.04 -0.02 0.12 -0.04 1.79 1.82 1jkfB1 LYS 61 HG2 -0.03 0.02 -0.05 -0.04 1.46 1.36 1jkfB1 LYS 61 HG3 -0.02 0.03 -0.26 -0.04 1.46 1.17 1jkfB1 LYS 61 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 1jkfB1 LYS 61 HD3 -0.03 -0.00 0.02 -0.04 1.68 1.63 1jkfB1 LYS 61 HE2 -0.02 -0.02 -0.06 -0.04 2.99 2.85 1jkfB1 LYS 61 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.88 1jkfB1 LYS 62 H -0.02 0.17 0.12 -0.55 8.42 8.14 1jkfB1 LYS 62 HA -0.01 0.22 0.79 -0.75 4.32 4.56 1jkfB1 LYS 62 HB2 0.02 -0.03 -0.11 -0.04 1.87 1.71 1jkfB1 LYS 62 HB3 0.00 0.07 -0.14 -0.04 1.79 1.68 1jkfB1 LYS 62 HG2 0.00 -0.10 -0.05 -0.04 1.46 1.27 1jkfB1 LYS 62 HG3 0.02 0.16 -0.38 -0.04 1.46 1.22 1jkfB1 LYS 62 HD2 0.04 -0.07 -0.60 -0.04 1.69 1.02 1jkfB1 LYS 62 HD3 0.02 -0.02 -0.18 -0.04 1.68 1.46 1jkfB1 LYS 62 HE2 0.01 -0.06 -0.07 -0.04 2.99 2.83 1jkfB1 LYS 62 HE3 0.03 -0.05 -0.08 -0.04 2.99 2.84 1jkfB1 PRO 63 HA -0.01 -0.05 0.40 -0.51 4.44 4.27 1jkfB1 PRO 63 HB2 -0.01 0.15 -0.12 -0.04 2.28 2.26 1jkfB1 PRO 63 HB3 -0.01 -0.02 0.14 -0.04 2.02 2.08 1jkfB1 PRO 63 HG2 0.01 -0.01 -0.04 -0.04 2.03 1.95 1jkfB1 PRO 63 HG3 -0.01 0.04 0.03 -0.04 2.03 2.05 1jkfB1 PRO 63 HD2 0.01 0.09 0.16 -0.04 3.68 3.90 1jkfB1 PRO 63 HD3 -0.01 0.19 0.16 -0.04 3.65 3.95 1jkfB1 GLU 64 H -0.01 0.07 0.20 -0.55 8.60 8.32 1jkfB1 GLU 64 HA 0.01 0.12 0.51 -0.75 4.29 4.18 1jkfB1 GLU 64 HB2 -0.01 -0.05 0.13 -0.04 2.09 2.12 1jkfB1 GLU 64 HB3 0.00 0.01 0.06 -0.04 1.99 2.02 1jkfB1 GLU 64 HG2 -0.00 0.10 0.05 -0.04 2.34 2.44 1jkfB1 GLU 64 HG3 -0.01 -0.03 0.08 -0.04 2.34 2.33 1jkfB1 LYS 65 H -0.01 0.09 -0.05 -0.55 8.42 7.89 1jkfB1 LYS 65 HA 0.03 0.41 0.75 -0.75 4.32 4.75 1jkfB1 LYS 65 HB2 -0.03 -0.13 0.09 -0.04 1.87 1.77 1jkfB1 LYS 65 HB3 -0.01 0.06 -0.02 -0.04 1.79 1.77 1jkfB1 LYS 65 HG2 -0.00 -0.13 -0.35 -0.04 1.46 0.94 1jkfB1 LYS 65 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.36 1jkfB1 LYS 65 HD2 0.03 0.03 -0.02 -0.04 1.69 1.69 1jkfB1 LYS 65 HD3 0.03 0.23 0.19 -0.04 1.68 2.10 1jkfB1 LYS 65 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.88 1jkfB1 LYS 65 HE3 0.01 -0.06 -0.01 -0.04 2.99 2.89 1jkfB1 LEU 66 H 0.02 0.47 0.12 -0.55 8.37 8.42 1jkfB1 LEU 66 HA -0.06 0.18 0.96 -0.75 4.35 4.68 1jkfB1 LEU 66 HB2 -0.07 0.02 -0.13 -0.04 1.64 1.42 1jkfB1 LEU 66 HB3 -0.23 -0.02 -0.03 -0.04 1.64 1.32 1jkfB1 LEU 66 HG -0.36 -0.04 -0.46 -0.04 1.64 0.74 1jkfB1 LEU 66 HD13 -0.07 0.01 -0.11 -0.04 0.93 0.72 1jkfB1 LEU 66 HD23 -0.26 -0.01 -0.16 -0.04 0.89 0.41 1jkfB1 GLY 67 H -0.03 0.57 0.28 -0.55 8.43 8.70 1jkfB1 GLY 67 HA2 0.16 0.23 0.75 -0.51 4.01 4.63 1jkfB1 GLY 67 HA3 0.20 0.03 0.33 -0.51 4.01 4.06 1jkfB1 ILE 68 H 0.12 0.66 0.36 -0.55 8.25 8.84 1jkfB1 ILE 68 HA -0.06 0.30 1.05 -0.75 4.18 4.71 1jkfB1 ILE 68 HB -0.01 -0.05 0.09 -0.04 1.89 1.88 1jkfB1 ILE 68 HG12 -0.56 0.08 -0.28 -0.04 1.49 0.69 1jkfB1 ILE 68 HG13 -0.56 -0.06 -0.12 -0.04 1.21 0.42 1jkfB1 ILE 68 HG23 -0.01 -0.02 -0.19 -0.04 0.93 0.67 1jkfB1 ILE 68 HD13 -0.34 0.06 -0.19 -0.04 0.88 0.38 1jkfB1 MET 69 H -0.03 0.68 0.13 -0.55 8.47 8.70 1jkfB1 MET 69 HA -0.40 0.16 0.82 -0.75 4.52 4.35 1jkfB1 MET 69 HB2 -0.00 0.03 -0.05 -0.04 2.15 2.09 1jkfB1 MET 69 HB3 -0.48 -0.09 -0.12 -0.04 2.03 1.30 1jkfB1 MET 69 HG2 -1.10 -0.05 -0.23 -0.04 2.63 1.22 1jkfB1 MET 69 HG3 -0.47 0.02 -0.39 -0.04 2.56 1.68 1jkfB1 MET 69 HE3 -0.21 -0.03 -0.19 -0.04 2.10 1.64 1jkfB1 LEU 70 H -0.16 0.54 0.25 -0.55 8.37 8.45 1jkfB1 LEU 70 HA 0.03 0.26 0.93 -0.75 4.35 4.82 1jkfB1 LEU 70 HB2 -0.07 0.14 0.16 -0.04 1.64 1.83 1jkfB1 LEU 70 HB3 -0.05 -0.09 -0.23 -0.04 1.64 1.22 1jkfB1 LEU 70 HG -0.03 0.00 -0.14 -0.04 1.64 1.43 1jkfB1 LEU 70 HD13 -0.00 0.02 -0.19 -0.04 0.93 0.72 1jkfB1 LEU 70 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.77 1jkfB1 ILE 71 H 0.00 0.63 0.27 -0.55 8.25 8.60 1jkfB1 ILE 71 HA 0.15 0.01 0.72 -0.75 4.18 4.31 1jkfB1 ILE 71 HB -0.66 -0.17 0.23 -0.04 1.89 1.25 1jkfB1 ILE 71 HG12 -0.11 0.04 -0.13 -0.04 1.49 1.24 1jkfB1 ILE 71 HG13 0.16 0.15 -0.16 -0.04 1.21 1.31 1jkfB1 ILE 71 HG23 -1.27 -0.01 -0.05 -0.04 0.93 -0.44 1jkfB1 ILE 71 HD13 0.03 -0.00 -0.12 -0.04 0.88 0.74 1jkfB1 GLY 72 H -0.13 0.69 0.29 -0.55 8.43 8.73 1jkfB1 GLY 72 HA2 -0.22 -0.13 0.37 -0.51 4.01 3.52 1jkfB1 GLY 72 HA3 -0.29 0.26 0.65 -0.51 4.01 4.11 1jkfB1 LEU 73 H -0.07 0.41 0.08 -0.55 8.37 8.25 1jkfB1 LEU 73 HA -0.07 0.02 0.24 -0.75 4.35 3.79 1jkfB1 LEU 73 HB2 -0.07 0.14 0.06 -0.04 1.64 1.73 1jkfB1 LEU 73 HB3 -0.07 0.00 -0.22 -0.04 1.64 1.31 1jkfB1 LEU 73 HG -0.11 0.15 -0.06 -0.04 1.64 1.58 1jkfB1 LEU 73 HD13 -0.12 -0.00 -0.40 -0.04 0.93 0.37 1jkfB1 LEU 73 HD23 -0.05 -0.02 -0.13 -0.04 0.89 0.65 1jkfB1 GLY 74 H -0.07 -0.04 -0.38 -0.55 8.43 7.40 1jkfB1 GLY 74 HA2 -0.05 0.15 0.45 -0.51 4.01 4.05 1jkfB1 GLY 74 HA3 -0.05 0.03 0.23 -0.51 4.01 3.71 1jkfB1 GLY 75 H -0.07 0.62 -0.29 -0.55 8.43 8.14 1jkfB1 GLY 75 HA2 -0.05 0.03 0.47 -0.51 4.01 3.94 1jkfB1 GLY 75 HA3 -0.06 0.04 0.36 -0.51 4.01 3.83 1jkfB1 ASN 76 H -0.04 0.07 0.12 -0.55 8.53 8.14 1jkfB1 ASN 76 HA -0.03 0.10 0.40 -0.75 4.76 4.47 1jkfB1 ASN 76 HB2 -0.02 -0.02 0.18 -0.04 2.88 2.98 1jkfB1 ASN 76 HB3 -0.02 -0.05 -0.00 -0.04 2.79 2.68 1jkfB1 ASN 76 HD21 -0.02 0.05 -0.02 -0.04 7.03 7.00 1jkfB1 ASN 76 HD22 -0.02 -0.06 -0.03 -0.04 7.74 7.59 1jkfB1 ASN 77 H -0.02 0.12 0.03 -0.55 8.53 8.11 1jkfB1 ASN 77 HA -0.01 0.00 0.51 -0.75 4.76 4.51 1jkfB1 ASN 77 HB2 -0.02 0.13 0.04 -0.04 2.88 2.98 1jkfB1 ASN 77 HB3 -0.00 0.04 -0.02 -0.04 2.79 2.76 1jkfB1 ASN 77 HD21 0.02 -0.01 0.02 -0.04 7.03 7.01 1jkfB1 ASN 77 HD22 0.00 0.12 0.04 -0.04 7.74 7.86 1jkfB1 GLY 78 H -0.01 -0.07 -0.02 -0.55 8.43 7.77 1jkfB1 GLY 78 HA2 -0.02 0.00 0.28 -0.51 4.01 3.76 1jkfB1 GLY 78 HA3 -0.04 0.39 0.75 -0.51 4.01 4.60 1jkfB1 SER 79 H -0.04 0.62 -0.23 -0.55 8.46 8.27 1jkfB1 SER 79 HA -0.03 0.09 0.46 -0.75 4.49 4.27 1jkfB1 SER 79 HB2 -0.05 -0.04 -0.02 -0.04 3.95 3.80 1jkfB1 SER 79 HB3 -0.04 0.02 -0.00 -0.04 3.93 3.86 1jkfB1 THR 80 H -0.03 0.41 -0.00 -0.55 8.28 8.11 1jkfB1 THR 80 HA -0.03 0.12 0.51 -0.75 4.39 4.24 1jkfB1 THR 80 HB -0.04 0.03 0.04 -0.04 4.32 4.32 1jkfB1 THR 80 HG23 -0.02 0.13 0.06 -0.04 1.22 1.35 1jkfB1 LEU 81 H -0.01 -0.05 -0.53 -0.55 8.37 7.23 1jkfB1 LEU 81 HA 0.02 0.08 0.43 -0.75 4.35 4.13 1jkfB1 LEU 81 HB2 0.02 -0.11 0.04 -0.04 1.64 1.55 1jkfB1 LEU 81 HB3 0.01 0.20 0.15 -0.04 1.64 1.96 1jkfB1 LEU 81 HG 0.07 0.08 -0.32 -0.04 1.64 1.43 1jkfB1 LEU 81 HD13 0.06 -0.00 -0.05 -0.04 0.93 0.89 1jkfB1 LEU 81 HD23 0.07 0.01 -0.11 -0.04 0.89 0.82 1jkfB1 VAL 82 H 0.00 0.75 0.04 -0.55 8.24 8.49 1jkfB1 VAL 82 HA 0.03 0.05 0.39 -0.75 4.13 3.84 1jkfB1 VAL 82 HB -0.00 0.07 0.13 -0.04 2.12 2.27 1jkfB1 VAL 82 HG13 0.02 -0.01 -0.04 -0.04 0.97 0.91 1jkfB1 VAL 82 HG23 -0.00 0.10 0.03 -0.04 0.95 1.04 1jkfB1 ALA 83 H -0.01 0.49 -0.30 -0.55 8.40 8.04 1jkfB1 ALA 83 HA -0.01 0.03 0.36 -0.75 4.34 3.96 1jkfB1 ALA 83 HB3 -0.04 0.00 0.08 -0.04 1.41 1.42 1jkfB1 SER 84 H -0.02 0.52 -0.23 -0.55 8.46 8.18 1jkfB1 SER 84 HA -0.11 -0.01 0.41 -0.75 4.49 4.03 1jkfB1 SER 84 HB2 -0.17 -0.00 0.09 -0.04 3.95 3.83 1jkfB1 SER 84 HB3 -0.05 -0.01 0.12 -0.04 3.93 3.95 1jkfB1 VAL 85 H 0.00 0.41 -0.37 -0.55 8.24 7.74 1jkfB1 VAL 85 HA 0.04 0.01 0.37 -0.75 4.13 3.81 1jkfB1 VAL 85 HB 0.03 0.07 0.18 -0.04 2.12 2.36 1jkfB1 VAL 85 HG13 0.03 0.03 -0.13 -0.04 0.97 0.86 1jkfB1 VAL 85 HG23 0.01 0.07 -0.02 -0.04 0.95 0.98 1jkfB1 LEU 86 H 0.01 0.46 0.01 -0.55 8.37 8.31 1jkfB1 LEU 86 HA -0.01 0.07 0.39 -0.75 4.35 4.04 1jkfB1 LEU 86 HB2 0.05 0.06 0.14 -0.04 1.64 1.85 1jkfB1 LEU 86 HB3 0.16 -0.05 0.03 -0.04 1.64 1.74 1jkfB1 LEU 86 HG 0.05 0.01 0.09 -0.04 1.64 1.75 1jkfB1 LEU 86 HD13 0.04 -0.00 -0.07 -0.04 0.93 0.85 1jkfB1 LEU 86 HD23 0.13 -0.00 0.01 -0.04 0.89 0.99 1jkfB1 ALA 87 H -0.02 0.61 -0.16 -0.55 8.40 8.28 1jkfB1 ALA 87 HA 0.03 -0.01 0.35 -0.75 4.34 3.96 1jkfB1 ALA 87 HB3 -0.02 0.00 0.06 -0.04 1.41 1.41 1jkfB1 ASN 88 H -0.15 0.53 -0.19 -0.55 8.53 8.16 1jkfB1 ASN 88 HA -0.15 0.01 0.44 -0.75 4.76 4.31 1jkfB1 ASN 88 HB2 -0.23 0.23 0.19 -0.04 2.88 3.03 1jkfB1 ASN 88 HB3 -0.06 -0.07 -0.07 -0.04 2.79 2.55 1jkfB1 ASN 88 HD21 -1.13 0.30 0.03 -0.04 7.03 6.19 1jkfB1 ASN 88 HD22 -0.94 0.40 0.08 -0.04 7.74 7.24 1jkfB1 LYS 89 H -0.12 0.68 -0.00 -0.55 8.42 8.43 1jkfB1 LYS 89 HA -0.12 -0.02 0.44 -0.75 4.32 3.87 1jkfB1 LYS 89 HB2 -0.16 0.03 0.20 -0.04 1.87 1.90 1jkfB1 LYS 89 HB3 -0.41 0.04 0.16 -0.04 1.79 1.54 1jkfB1 LYS 89 HG2 -0.90 -0.06 -0.18 -0.04 1.46 0.28 1jkfB1 LYS 89 HG3 -0.21 -0.03 0.11 -0.04 1.46 1.29 1jkfB1 LYS 89 HD2 -0.11 0.10 0.05 -0.04 1.69 1.69 1jkfB1 LYS 89 HD3 -0.24 -0.11 -0.01 -0.04 1.68 1.28 1jkfB1 LYS 89 HE2 0.03 -0.11 0.02 -0.04 2.99 2.89 1jkfB1 LYS 89 HE3 -0.04 -0.00 0.07 -0.04 2.99 2.98 1jkfB1 HIS 90 H -0.11 0.40 -0.31 -0.55 8.41 7.84 1jkfB1 HIS 90 HA -0.01 0.19 0.90 -0.75 4.63 4.96 1jkfB1 HIS 90 HB2 -0.01 0.03 0.09 -0.04 3.26 3.33 1jkfB1 HIS 90 HB3 -0.01 -0.08 0.16 -0.04 3.20 3.24 1jkfB1 HIS 90 HD2 -0.00 -0.04 0.04 -0.04 6.97 6.92 1jkfB1 HIS 90 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 1jkfB1 ASN 91 H -0.02 0.37 -0.38 -0.55 8.53 7.95 1jkfB1 ASN 91 HA -0.03 0.07 0.33 -0.75 4.76 4.37 1jkfB1 ASN 91 HB2 0.01 0.06 -0.10 -0.04 2.88 2.80 1jkfB1 ASN 91 HB3 -0.02 -0.11 0.19 -0.04 2.79 2.82 1jkfB1 ASN 91 HD21 -0.01 0.00 -0.02 -0.04 7.03 6.97 1jkfB1 ASN 91 HD22 -0.00 -0.07 -0.03 -0.04 7.74 7.60 1jkfB1 VAL 92 H 0.04 0.22 -0.35 -0.55 8.24 7.59 1jkfB1 VAL 92 HA 0.02 0.02 0.52 -0.75 4.13 3.94 1jkfB1 VAL 92 HB 0.04 0.01 0.04 -0.04 2.12 2.18 1jkfB1 VAL 92 HG13 0.07 -0.03 0.04 -0.04 0.97 1.01 1jkfB1 VAL 92 HG23 0.07 -0.01 -0.11 -0.04 0.95 0.86 1jkfB1 GLU 93 H -0.03 0.15 0.31 -0.55 8.60 8.48 1jkfB1 GLU 93 HA -0.22 0.21 0.56 -0.75 4.29 4.08 1jkfB1 GLU 93 HB2 -0.16 -0.11 -0.06 -0.04 2.09 1.72 1jkfB1 GLU 93 HB3 -0.14 0.02 0.01 -0.04 1.99 1.84 1jkfB1 GLU 93 HG2 -0.05 0.16 0.18 -0.04 2.34 2.60 1jkfB1 GLU 93 HG3 -0.04 -0.07 0.04 -0.04 2.34 2.24 1jkfB1 PHE 94 H -0.64 0.47 0.30 -0.55 8.34 7.92 1jkfB1 PHE 94 HA -0.03 0.13 0.76 -0.75 4.62 4.73 1jkfB1 PHE 94 HB2 -0.03 -0.15 -0.02 -0.04 3.15 2.91 1jkfB1 PHE 94 HB3 -0.04 0.14 -0.16 -0.04 3.06 2.96 1jkfB1 PHE 94 HD2 -0.04 0.12 -0.23 -0.04 7.28 7.08 1jkfB1 PHE 94 HE2 -0.07 -0.03 -0.09 -0.04 7.38 7.15 1jkfB1 PHE 94 HZ -0.08 -0.02 -0.11 -0.04 7.32 7.07 1jkfB1 GLN 95 H 0.15 0.11 0.11 -0.55 8.47 8.29 1jkfB1 GLN 95 HA 0.05 0.15 0.71 -0.75 4.36 4.51 1jkfB1 GLN 95 HB2 0.07 -0.05 0.09 -0.04 2.15 2.23 1jkfB1 GLN 95 HB3 0.06 0.05 -0.05 -0.04 2.02 2.04 1jkfB1 GLN 95 HG2 0.02 -0.01 -0.10 -0.04 2.40 2.27 1jkfB1 GLN 95 HG3 0.03 0.03 -0.02 -0.04 2.39 2.39 1jkfB1 GLN 95 HE21 -0.00 -0.00 -0.02 -0.04 6.97 6.91 1jkfB1 GLN 95 HE22 0.00 0.03 -0.04 -0.04 7.69 7.64 1jkfB1 THR 96 H 0.06 0.39 0.13 -0.55 8.28 8.31 1jkfB1 THR 96 HA 0.09 0.08 0.66 -0.75 4.39 4.47 1jkfB1 THR 96 HB 0.09 -0.09 0.16 -0.04 4.32 4.45 1jkfB1 THR 96 HG23 0.27 0.05 -0.27 -0.04 1.22 1.23 1jkfB1 LYS 97 H 0.05 0.17 0.17 -0.55 8.42 8.25 1jkfB1 LYS 97 HA 0.03 0.10 0.46 -0.75 4.32 4.16 1jkfB1 LYS 97 HB2 0.02 0.05 0.11 -0.04 1.87 2.01 1jkfB1 LYS 97 HB3 0.02 0.00 0.14 -0.04 1.79 1.92 1jkfB1 LYS 97 HG2 0.03 -0.13 0.15 -0.04 1.46 1.48 1jkfB1 LYS 97 HG3 0.02 0.06 -0.07 -0.04 1.46 1.43 1jkfB1 LYS 97 HD2 0.02 0.00 0.05 -0.04 1.69 1.72 1jkfB1 LYS 97 HD3 0.02 0.01 0.05 -0.04 1.68 1.72 1jkfB1 LYS 97 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1jkfB1 LYS 97 HE3 0.01 0.01 0.01 -0.04 2.99 2.99 1jkfB1 GLU 98 H 0.04 0.02 -0.29 -0.55 8.60 7.82 1jkfB1 GLU 98 HA 0.01 0.19 0.66 -0.75 4.29 4.40 1jkfB1 GLU 98 HB2 0.02 0.03 -0.01 -0.04 2.09 2.09 1jkfB1 GLU 98 HB3 0.01 0.04 0.14 -0.04 1.99 2.14 1jkfB1 GLU 98 HG2 0.02 0.04 -0.00 -0.04 2.34 2.36 1jkfB1 GLU 98 HG3 0.02 -0.03 -0.14 -0.04 2.34 2.16 1jkfB1 GLY 99 H 0.02 0.38 -0.52 -0.55 8.43 7.76 1jkfB1 GLY 99 HA2 -0.00 0.00 0.29 -0.51 4.01 3.79 1jkfB1 GLY 99 HA3 -0.01 0.24 0.84 -0.51 4.01 4.57 1jkfB1 VAL 100 H -0.03 0.11 0.16 -0.55 8.24 7.92 1jkfB1 VAL 100 HA -0.07 0.08 0.57 -0.75 4.13 3.96 1jkfB1 VAL 100 HB -0.07 0.01 0.05 -0.04 2.12 2.07 1jkfB1 VAL 100 HG13 -0.10 0.00 -0.16 -0.04 0.97 0.66 1jkfB1 VAL 100 HG23 -0.03 -0.01 0.04 -0.04 0.95 0.90 1jkfB1 LYS 101 H -0.40 0.69 0.34 -0.55 8.42 8.50 1jkfB1 LYS 101 HA -0.27 0.15 1.03 -0.75 4.32 4.48 1jkfB1 LYS 101 HB2 -0.71 -0.03 0.02 -0.04 1.87 1.11 1jkfB1 LYS 101 HB3 -0.39 0.06 -0.11 -0.04 1.79 1.31 1jkfB1 LYS 101 HG2 -0.11 0.10 -0.22 -0.04 1.46 1.18 1jkfB1 LYS 101 HG3 -0.07 0.11 -0.56 -0.04 1.46 0.90 1jkfB1 LYS 101 HD2 0.10 -0.10 -0.13 -0.04 1.69 1.52 1jkfB1 LYS 101 HD3 0.03 0.01 -0.09 -0.04 1.68 1.58 1jkfB1 LYS 101 HE2 0.01 -0.00 -0.16 -0.04 2.99 2.79 1jkfB1 LYS 101 HE3 0.03 -0.06 -0.07 -0.04 2.99 2.86 1jkfB1 GLN 102 H -0.25 0.13 0.12 -0.55 8.47 7.92 1jkfB1 GLN 102 HA -0.26 0.12 0.51 -0.75 4.36 3.98 1jkfB1 GLN 102 HB2 -0.16 -0.06 0.13 -0.04 2.15 2.02 1jkfB1 GLN 102 HB3 -0.13 0.16 0.04 -0.04 2.02 2.05 1jkfB1 GLN 102 HG2 -0.13 -0.07 0.04 -0.04 2.40 2.20 1jkfB1 GLN 102 HG3 -0.09 0.01 0.03 -0.04 2.39 2.31 1jkfB1 GLN 102 HE21 -0.10 0.01 -0.05 -0.04 6.97 6.79 1jkfB1 GLN 102 HE22 -0.11 -0.04 -0.10 -0.04 7.69 7.39 1jkfB1 PRO 103 HA -0.03 -0.01 0.44 -0.51 4.44 4.33 1jkfB1 PRO 103 HB2 -0.12 0.01 -0.13 -0.04 2.28 1.99 1jkfB1 PRO 103 HB3 0.08 0.02 0.01 -0.04 2.02 2.09 1jkfB1 PRO 103 HG2 -0.10 -0.00 -0.07 -0.04 2.03 1.82 1jkfB1 PRO 103 HG3 -0.04 0.22 -0.18 -0.04 2.03 1.99 1jkfB1 PRO 103 HD2 -0.13 0.04 0.02 -0.04 3.68 3.57 1jkfB1 PRO 103 HD3 -0.14 0.27 -0.07 -0.04 3.65 3.67 1jkfB1 ASN 104 H -0.21 0.21 0.19 -0.55 8.53 8.17 1jkfB1 ASN 104 HA -0.18 0.21 0.51 -0.75 4.76 4.55 1jkfB1 ASN 104 HB2 -0.15 -0.23 0.20 -0.04 2.88 2.65 1jkfB1 ASN 104 HB3 -0.32 0.23 -0.08 -0.04 2.79 2.58 1jkfB1 ASN 104 HD21 -0.87 -0.04 -0.05 -0.04 7.03 6.03 1jkfB1 ASN 104 HD22 -0.74 0.13 -0.11 -0.04 7.74 6.97 1jkfB1 TYR 105 H 0.17 0.17 0.08 -0.55 8.29 8.16 1jkfB1 TYR 105 HA 0.01 0.26 0.86 -0.75 4.56 4.94 1jkfB1 TYR 105 HB2 0.03 0.05 -0.00 -0.04 3.06 3.10 1jkfB1 TYR 105 HB3 0.01 -0.10 0.14 -0.04 2.98 2.98 1jkfB1 TYR 105 HD2 -0.04 -0.01 -0.05 -0.04 7.15 7.00 1jkfB1 TYR 105 HE2 -0.11 0.01 -0.13 -0.04 6.85 6.58 1jkfB1 PHE 106 H 0.27 0.07 -0.06 -0.55 8.34 8.06 1jkfB1 PHE 106 HA 0.04 0.00 0.38 -0.75 4.62 4.29 1jkfB1 PHE 106 HB2 0.02 0.02 0.05 -0.04 3.15 3.20 1jkfB1 PHE 106 HB3 0.03 0.03 -0.04 -0.04 3.06 3.04 1jkfB1 PHE 106 HD2 0.02 -0.08 0.01 -0.04 7.28 7.20 1jkfB1 PHE 106 HE2 0.01 0.03 0.00 -0.04 7.38 7.38 1jkfB1 PHE 106 HZ -0.00 0.03 0.00 -0.04 7.32 7.31 1jkfB1 GLY 107 H 0.05 0.11 0.15 -0.55 8.43 8.20 1jkfB1 GLY 107 HA2 0.07 -0.02 0.29 -0.51 4.01 3.84 1jkfB1 GLY 107 HA3 0.10 0.23 0.72 -0.51 4.01 4.56 1jkfB1 SER 108 H 0.08 0.20 0.00 -0.55 8.46 8.19 1jkfB1 SER 108 HA 0.02 0.22 0.88 -0.75 4.49 4.85 1jkfB1 SER 108 HB2 0.04 0.14 0.03 -0.04 3.95 4.12 1jkfB1 SER 108 HB3 0.04 0.06 0.16 -0.04 3.93 4.15 1jkfB1 MET 109 H 0.02 0.26 0.10 -0.55 8.47 8.31 1jkfB1 MET 109 HA -0.16 0.08 0.46 -0.75 4.52 4.14 1jkfB1 MET 109 HB2 -0.08 0.04 0.03 -0.04 2.15 2.09 1jkfB1 MET 109 HB3 0.04 -0.02 0.08 -0.04 2.03 2.09 1jkfB1 MET 109 HG2 -1.36 0.06 -0.41 -0.04 2.63 0.87 1jkfB1 MET 109 HG3 -0.55 0.00 -0.04 -0.04 2.56 1.93 1jkfB1 MET 109 HE3 -1.35 -0.01 -0.05 -0.04 2.10 0.66 1jkfB1 THR 110 H -0.19 0.04 -0.06 -0.55 8.28 7.53 1jkfB1 THR 110 HA -0.01 0.17 0.34 -0.75 4.39 4.14 1jkfB1 THR 110 HB 0.07 0.12 -0.07 -0.04 4.32 4.41 1jkfB1 THR 110 HG23 -0.05 0.00 -0.02 -0.04 1.22 1.12 1jkfB1 GLN 111 H -0.08 -0.12 -0.39 -0.55 8.47 7.33 1jkfB1 GLN 111 HA -0.02 0.25 0.67 -0.75 4.36 4.51 1jkfB1 GLN 111 HB2 -0.13 -0.12 0.05 -0.04 2.15 1.91 1jkfB1 GLN 111 HB3 0.02 0.04 -0.08 -0.04 2.02 1.96 1jkfB1 GLN 111 HG2 -0.66 -0.01 -0.01 -0.04 2.40 1.67 1jkfB1 GLN 111 HG3 -0.13 0.04 0.02 -0.04 2.39 2.28 1jkfB1 GLN 111 HE21 -0.12 0.08 -0.08 -0.04 6.97 6.81 1jkfB1 GLN 111 HE22 -0.17 0.00 -0.01 -0.04 7.69 7.48 1jkfB1 CYS 112 H -0.02 0.47 -0.02 -0.55 8.50 8.38 1jkfB1 CYS 112 HA 0.03 0.29 1.05 -0.75 4.58 5.20 1jkfB1 CYS 112 HB2 -0.01 -0.06 0.01 -0.04 2.97 2.87 1jkfB1 CYS 112 HB3 -0.05 -0.02 0.09 -0.04 2.97 2.95 1jkfB1 SER 113 H -0.06 0.22 0.07 -0.55 8.46 8.15 1jkfB1 SER 113 HA -0.05 0.14 0.86 -0.75 4.49 4.69 1jkfB1 SER 113 HB2 -0.05 0.00 0.13 -0.04 3.95 3.99 1jkfB1 SER 113 HB3 -0.09 -0.09 0.05 -0.04 3.93 3.76 1jkfB1 THR 114 H 0.01 0.09 0.10 -0.55 8.28 7.94 1jkfB1 THR 114 HA 0.14 0.14 0.89 -0.75 4.39 4.80 1jkfB1 THR 114 HB 0.16 -0.03 -0.09 -0.04 4.32 4.32 1jkfB1 THR 114 HG23 0.03 0.00 -0.34 -0.04 1.22 0.88 1jkfB1 LEU 115 H 0.19 0.45 0.24 -0.55 8.37 8.70 1jkfB1 LEU 115 HA 0.22 0.11 0.71 -0.75 4.35 4.64 1jkfB1 LEU 115 HB2 0.02 0.06 -0.10 -0.04 1.64 1.59 1jkfB1 LEU 115 HB3 0.02 0.06 -0.01 -0.04 1.64 1.66 1jkfB1 LEU 115 HG 0.22 -0.07 -0.49 -0.04 1.64 1.26 1jkfB1 LEU 115 HD13 -0.19 0.02 -0.07 -0.04 0.93 0.65 1jkfB1 LEU 115 HD23 0.22 0.06 0.05 -0.04 0.89 1.18 1jkfB1 LYS 116 H -0.04 0.18 0.12 -0.55 8.42 8.12 1jkfB1 LYS 116 HA -0.59 0.23 0.84 -0.75 4.32 4.05 1jkfB1 LYS 116 HB2 -0.68 -0.04 0.01 -0.04 1.87 1.12 1jkfB1 LYS 116 HB3 -0.20 0.01 0.09 -0.04 1.79 1.65 1jkfB1 LYS 116 HG2 -0.25 0.03 -0.20 -0.04 1.46 1.00 1jkfB1 LYS 116 HG3 -0.55 -0.03 -0.02 -0.04 1.46 0.82 1jkfB1 LYS 116 HD2 -0.17 -0.02 -0.05 -0.04 1.69 1.41 1jkfB1 LYS 116 HD3 -0.13 0.02 -0.08 -0.04 1.68 1.46 1jkfB1 LYS 116 HE2 -0.11 -0.01 -0.15 -0.04 2.99 2.67 1jkfB1 LYS 116 HE3 -0.13 -0.09 -0.02 -0.04 2.99 2.70 1jkfB1 LEU 117 H -0.16 0.38 0.29 -0.55 8.37 8.34 1jkfB1 LEU 117 HA -0.07 0.16 0.76 -0.75 4.35 4.44 1jkfB1 LEU 117 HB2 -0.06 -0.03 0.10 -0.04 1.64 1.61 1jkfB1 LEU 117 HB3 -0.05 0.00 -0.02 -0.04 1.64 1.54 1jkfB1 LEU 117 HG -0.05 -0.01 -0.16 -0.04 1.64 1.37 1jkfB1 LEU 117 HD13 -0.02 0.00 -0.12 -0.04 0.93 0.75 1jkfB1 LEU 117 HD23 -0.05 0.02 -0.14 -0.04 0.89 0.68 1jkfB1 GLY 118 H -0.10 0.25 0.28 -0.55 8.43 8.30 1jkfB1 GLY 118 HA2 -0.07 0.08 0.44 -0.51 4.01 3.96 1jkfB1 GLY 118 HA3 -0.05 0.07 0.37 -0.51 4.01 3.90 1jkfB1 ILE 119 H -0.03 0.12 0.11 -0.55 8.25 7.90 1jkfB1 ILE 119 HA -0.04 0.16 0.75 -0.75 4.18 4.30 1jkfB1 ILE 119 HB -0.01 -0.14 -0.07 -0.04 1.89 1.63 1jkfB1 ILE 119 HG12 -0.02 -0.09 0.06 -0.04 1.49 1.40 1jkfB1 ILE 119 HG13 -0.01 0.06 -0.17 -0.04 1.21 1.05 1jkfB1 ILE 119 HG23 -0.03 -0.02 -0.16 -0.04 0.93 0.68 1jkfB1 ILE 119 HD13 -0.01 -0.00 -0.02 -0.04 0.88 0.81 1jkfB1 ASP 120 H -0.01 0.12 -0.04 -0.55 8.40 7.93 1jkfB1 ASP 120 HA -0.00 0.26 0.77 -0.75 4.63 4.90 1jkfB1 ASP 120 HB2 0.00 -0.12 0.19 -0.04 2.71 2.74 1jkfB1 ASP 120 HB3 0.00 0.13 -0.13 -0.04 2.70 2.66 1jkfB1 ALA 121 H 0.00 0.19 0.13 -0.55 8.40 8.19 1jkfB1 ALA 121 HA 0.01 0.10 0.31 -0.75 4.34 4.00 1jkfB1 ALA 121 HB3 0.01 0.02 0.11 -0.04 1.41 1.50 1jkfB1 GLU 122 H 0.01 0.00 -0.29 -0.55 8.60 7.77 1jkfB1 GLU 122 HA 0.01 0.34 1.10 -0.75 4.29 4.99 1jkfB1 GLU 122 HB2 0.01 -0.06 0.05 -0.04 2.09 2.06 1jkfB1 GLU 122 HB3 0.01 0.04 0.20 -0.04 1.99 2.20 1jkfB1 GLU 122 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 1jkfB1 GLU 122 HG3 0.01 0.12 -0.15 -0.04 2.34 2.28 1jkfB1 GLY 123 H 0.01 0.50 -0.08 -0.55 8.43 8.31 1jkfB1 GLY 123 HA2 0.00 0.01 0.31 -0.51 4.01 3.82 1jkfB1 GLY 123 HA3 0.01 0.22 0.66 -0.51 4.01 4.38 1jkfB1 ASN 124 H 0.01 0.05 -0.40 -0.55 8.53 7.65 1jkfB1 ASN 124 HA 0.02 0.03 0.45 -0.75 4.76 4.51 1jkfB1 ASN 124 HB2 0.02 -0.01 0.04 -0.04 2.88 2.89 1jkfB1 ASN 124 HB3 0.03 0.05 0.04 -0.04 2.79 2.87 1jkfB1 ASN 124 HD21 0.01 0.05 -0.02 -0.04 7.03 7.03 1jkfB1 ASN 124 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.69 1jkfB1 ASP 125 H 0.02 0.07 0.18 -0.55 8.40 8.12 1jkfB1 ASP 125 HA -0.06 0.07 0.33 -0.75 4.63 4.21 1jkfB1 ASP 125 HB2 -0.14 -0.01 -0.15 -0.04 2.71 2.37 1jkfB1 ASP 125 HB3 -0.19 0.03 0.05 -0.04 2.70 2.55 1jkfB1 VAL 126 H -0.13 0.66 0.39 -0.55 8.24 8.61 1jkfB1 VAL 126 HA 0.03 0.13 0.89 -0.75 4.13 4.43 1jkfB1 VAL 126 HB -0.05 -0.01 0.06 -0.04 2.12 2.08 1jkfB1 VAL 126 HG13 0.00 0.00 -0.15 -0.04 0.97 0.78 1jkfB1 VAL 126 HG23 -0.00 -0.01 -0.21 -0.04 0.95 0.69 1jkfB1 TYR 127 H 0.19 0.15 0.11 -0.55 8.29 8.20 1jkfB1 TYR 127 HA 0.00 0.35 1.10 -0.75 4.56 5.26 1jkfB1 TYR 127 HB2 0.00 -0.03 0.02 -0.04 3.06 3.01 1jkfB1 TYR 127 HB3 0.01 -0.03 -0.07 -0.04 2.98 2.84 1jkfB1 TYR 127 HD2 0.01 -0.01 -0.37 -0.04 7.15 6.74 1jkfB1 TYR 127 HE2 0.00 -0.00 -0.16 -0.04 6.85 6.64 1jkfB1 ALA 128 H 0.12 0.58 0.35 -0.55 8.40 8.90 1jkfB1 ALA 128 HA 0.06 0.17 0.71 -0.75 4.34 4.52 1jkfB1 ALA 128 HB3 0.01 0.02 -0.10 -0.04 1.41 1.30 1jkfB1 PRO 129 HA 0.08 0.07 0.38 -0.51 4.44 4.46 1jkfB1 PRO 129 HB2 0.03 0.02 0.00 -0.04 2.28 2.29 1jkfB1 PRO 129 HB3 0.05 0.09 0.02 -0.04 2.02 2.13 1jkfB1 PRO 129 HG2 0.03 0.11 0.03 -0.04 2.03 2.16 1jkfB1 PRO 129 HG3 0.04 0.04 0.02 -0.04 2.03 2.08 1jkfB1 PRO 129 HD2 0.03 0.14 0.14 -0.04 3.68 3.95 1jkfB1 PRO 129 HD3 0.05 0.13 0.13 -0.04 3.65 3.92 1jkfB1 PHE 130 H 0.20 0.52 0.27 -0.55 8.34 8.77 1jkfB1 PHE 130 HA -0.03 0.02 0.33 -0.75 4.62 4.18 1jkfB1 PHE 130 HB2 -0.02 0.07 -0.05 -0.04 3.15 3.11 1jkfB1 PHE 130 HB3 -0.03 0.09 0.10 -0.04 3.06 3.19 1jkfB1 PHE 130 HD2 -0.05 0.04 -0.19 -0.04 7.28 7.04 1jkfB1 PHE 130 HE2 -0.08 -0.03 -0.15 -0.04 7.38 7.08 1jkfB1 PHE 130 HZ -0.03 -0.03 -0.13 -0.04 7.32 7.08 1jkfB1 ASN 131 H 0.12 0.12 -0.23 -0.55 8.53 7.98 1jkfB1 ASN 131 HA -0.06 0.13 0.58 -0.75 4.76 4.66 1jkfB1 ASN 131 HB2 0.02 -0.02 0.04 -0.04 2.88 2.89 1jkfB1 ASN 131 HB3 0.09 0.06 -0.01 -0.04 2.79 2.89 1jkfB1 ASN 131 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.97 1jkfB1 ASN 131 HD22 0.00 -0.08 -0.08 -0.04 7.74 7.54 1jkfB1 SER 132 H -0.02 0.33 -0.67 -0.55 8.46 7.55 1jkfB1 SER 132 HA -0.01 0.22 0.55 -0.75 4.49 4.50 1jkfB1 SER 132 HB2 -0.01 -0.03 -0.29 -0.04 3.95 3.58 1jkfB1 SER 132 HB3 0.01 -0.12 -0.07 -0.04 3.93 3.70 1jkfB1 LEU 133 H -0.09 0.12 -0.16 -0.55 8.37 7.69 1jkfB1 LEU 133 HA -0.05 -0.08 0.24 -0.75 4.35 3.70 1jkfB1 LEU 133 HB2 -0.20 0.03 0.06 -0.04 1.64 1.49 1jkfB1 LEU 133 HB3 -0.11 0.06 0.04 -0.04 1.64 1.59 1jkfB1 LEU 133 HG -0.09 -0.03 -0.06 -0.04 1.64 1.42 1jkfB1 LEU 133 HD13 -0.09 -0.00 -0.08 -0.04 0.93 0.71 1jkfB1 LEU 133 HD23 -0.23 0.04 -0.10 -0.04 0.89 0.55 1jkfB1 LEU 134 H -0.08 -0.01 -0.10 -0.55 8.37 7.64 1jkfB1 LEU 134 HA 0.04 0.11 0.54 -0.75 4.35 4.28 1jkfB1 LEU 134 HB2 0.26 -0.06 0.01 -0.04 1.64 1.80 1jkfB1 LEU 134 HB3 0.25 0.09 0.13 -0.04 1.64 2.07 1jkfB1 LEU 134 HG -0.00 -0.02 -0.03 -0.04 1.64 1.55 1jkfB1 LEU 134 HD13 0.24 -0.01 -0.08 -0.04 0.93 1.03 1jkfB1 LEU 134 HD23 0.04 0.01 -0.17 -0.04 0.89 0.73 1jkfB1 PRO 135 HA 0.05 0.24 0.88 -0.51 4.44 5.09 1jkfB1 PRO 135 HB2 0.01 0.00 -0.00 -0.04 2.28 2.26 1jkfB1 PRO 135 HB3 0.00 0.03 -0.04 -0.04 2.02 1.97 1jkfB1 PRO 135 HG2 -0.01 0.04 0.09 -0.04 2.03 2.11 1jkfB1 PRO 135 HG3 -0.02 0.01 0.05 -0.04 2.03 2.03 1jkfB1 PRO 135 HD2 0.11 0.07 0.13 -0.04 3.68 3.95 1jkfB1 PRO 135 HD3 0.05 0.07 0.09 -0.04 3.65 3.81 1jkfB1 MET 136 H 0.06 0.28 0.07 -0.55 8.47 8.34 1jkfB1 MET 136 HA 0.17 0.24 0.99 -0.75 4.52 5.16 1jkfB1 MET 136 HB2 0.06 -0.01 -0.21 -0.04 2.15 1.94 1jkfB1 MET 136 HB3 0.12 -0.04 -0.05 -0.04 2.03 2.02 1jkfB1 MET 136 HG2 0.11 0.04 -0.53 -0.04 2.63 2.21 1jkfB1 MET 136 HG3 0.01 0.17 -0.24 -0.04 2.56 2.47 1jkfB1 MET 136 HE3 -0.34 -0.01 -0.15 -0.04 2.10 1.56 1jkfB1 VAL 137 H 0.11 0.14 0.08 -0.55 8.24 8.01 1jkfB1 VAL 137 HA 0.07 0.13 0.48 -0.75 4.13 4.06 1jkfB1 VAL 137 HB 0.13 -0.08 0.06 -0.04 2.12 2.18 1jkfB1 VAL 137 HG13 0.15 0.06 -0.22 -0.04 0.97 0.91 1jkfB1 VAL 137 HG23 0.05 0.03 -0.03 -0.04 0.95 0.96 1jkfB1 SER 138 H 0.05 0.19 0.15 -0.55 8.46 8.31 1jkfB1 SER 138 HA -0.06 0.12 0.48 -0.75 4.49 4.28 1jkfB1 SER 138 HB2 -0.05 0.05 0.08 -0.04 3.95 3.99 1jkfB1 SER 138 HB3 -0.00 0.11 0.14 -0.04 3.93 4.13 1jkfB1 PRO 139 HA -2.04 0.12 0.40 -0.51 4.44 2.42 1jkfB1 PRO 139 HB2 -0.66 0.04 -0.04 -0.04 2.28 1.59 1jkfB1 PRO 139 HB3 -0.82 -0.02 0.04 -0.04 2.02 1.17 1jkfB1 PRO 139 HG2 -0.96 0.04 0.03 -0.04 2.03 1.09 1jkfB1 PRO 139 HG3 -1.33 -0.01 0.02 -0.04 2.03 0.67 1jkfB1 PRO 139 HD2 -0.33 0.12 0.18 -0.04 3.68 3.61 1jkfB1 PRO 139 HD3 -0.36 0.15 0.11 -0.04 3.65 3.50 1jkfB1 ASN 140 H -0.17 0.10 -0.22 -0.55 8.53 7.69 1jkfB1 ASN 140 HA -0.02 0.10 0.43 -0.75 4.76 4.52 1jkfB1 ASN 140 HB2 -0.01 -0.03 -0.00 -0.04 2.88 2.80 1jkfB1 ASN 140 HB3 -0.02 0.08 0.03 -0.04 2.79 2.85 1jkfB1 ASN 140 HD21 0.13 0.00 -0.14 -0.04 7.03 6.98 1jkfB1 ASN 140 HD22 0.04 0.03 -0.05 -0.04 7.74 7.72 1jkfB1 ASP 141 H 0.04 0.27 -0.63 -0.55 8.40 7.53 1jkfB1 ASP 141 HA 0.06 0.23 0.90 -0.75 4.63 5.07 1jkfB1 ASP 141 HB2 0.10 0.01 0.04 -0.04 2.71 2.82 1jkfB1 ASP 141 HB3 0.07 0.19 0.28 -0.04 2.70 3.19 1jkfB1 PHE 142 H 0.21 0.34 -0.31 -0.55 8.34 8.02 1jkfB1 PHE 142 HA 0.02 0.14 0.61 -0.75 4.62 4.64 1jkfB1 PHE 142 HB2 0.02 0.09 0.08 -0.04 3.15 3.30 1jkfB1 PHE 142 HB3 0.03 -0.09 -0.06 -0.04 3.06 2.90 1jkfB1 PHE 142 HD2 -0.00 -0.04 -0.18 -0.04 7.28 7.02 1jkfB1 PHE 142 HE2 -0.03 0.02 -0.29 -0.04 7.38 7.03 1jkfB1 PHE 142 HZ -0.06 -0.05 -0.18 -0.04 7.32 6.99 1jkfB1 VAL 143 H 0.11 0.50 0.22 -0.55 8.24 8.53 1jkfB1 VAL 143 HA 0.12 0.11 0.68 -0.75 4.13 4.29 1jkfB1 VAL 143 HB 0.06 0.01 0.03 -0.04 2.12 2.18 1jkfB1 VAL 143 HG13 0.02 0.04 -0.24 -0.04 0.97 0.76 1jkfB1 VAL 143 HG23 0.06 -0.00 -0.10 -0.04 0.95 0.86 1jkfB1 VAL 144 H 0.11 0.20 0.10 -0.55 8.24 8.10 1jkfB1 VAL 144 HA 0.05 0.28 1.36 -0.75 4.13 5.07 1jkfB1 VAL 144 HB 0.07 -0.02 -0.00 -0.04 2.12 2.13 1jkfB1 VAL 144 HG13 0.09 -0.02 -0.03 -0.04 0.97 0.97 1jkfB1 VAL 144 HG23 -0.04 0.01 -0.08 -0.04 0.95 0.79 1jkfB1 SER 145 H -0.36 0.44 0.28 -0.55 8.46 8.28 1jkfB1 SER 145 HA -0.19 0.15 0.66 -0.75 4.49 4.36 1jkfB1 SER 145 HB2 -0.19 0.09 -0.10 -0.04 3.95 3.72 1jkfB1 SER 145 HB3 -1.16 0.02 -0.00 -0.04 3.93 2.75 1jkfB1 GLY 146 H -0.55 0.25 0.20 -0.55 8.43 7.78 1jkfB1 GLY 146 HA2 -0.98 -0.02 0.29 -0.51 4.01 2.78 1jkfB1 GLY 146 HA3 -0.31 0.29 0.99 -0.51 4.01 4.47 1jkfB1 TRP 147 H 0.32 0.31 0.29 -0.55 7.97 8.34 1jkfB1 TRP 147 HA -0.04 0.27 1.01 -0.75 4.62 5.10 1jkfB1 TRP 147 HB2 -0.04 -0.18 -0.01 -0.04 3.23 2.96 1jkfB1 TRP 147 HB3 0.05 0.06 -0.12 -0.04 3.23 3.18 1jkfB1 TRP 147 HD1 0.06 0.34 -0.14 -0.04 7.22 7.44 1jkfB1 TRP 147 HE1 -0.00 0.05 -0.09 -0.04 10.20 10.12 1jkfB1 TRP 147 HE3 -0.05 -0.07 -0.19 -0.04 7.59 7.24 1jkfB1 TRP 147 HZ2 0.04 0.16 -0.10 -0.04 7.44 7.50 1jkfB1 TRP 147 HZ3 0.08 0.07 -0.34 -0.04 7.13 6.89 1jkfB1 TRP 147 HH2 0.13 0.10 -0.14 -0.04 7.19 7.25 1jkfB1 ASP 148 H 0.15 0.62 0.08 -0.55 8.40 8.70 1jkfB1 ASP 148 HA -0.08 -0.10 0.47 -0.75 4.63 4.17 1jkfB1 ASP 148 HB2 -0.04 0.04 -0.09 -0.04 2.71 2.57 1jkfB1 ASP 148 HB3 -0.03 0.33 -0.04 -0.04 2.70 2.92 1jkfB1 ILE 149 H -0.07 0.11 0.10 -0.55 8.25 7.85 1jkfB1 ILE 149 HA -0.02 0.25 0.49 -0.75 4.18 4.14 1jkfB1 ILE 149 HB -0.16 -0.05 0.07 -0.04 1.89 1.70 1jkfB1 ILE 149 HG12 -0.06 -0.10 0.07 -0.04 1.49 1.36 1jkfB1 ILE 149 HG13 -0.08 0.14 -0.22 -0.04 1.21 1.00 1jkfB1 ILE 149 HG23 0.08 -0.01 -0.11 -0.04 0.93 0.85 1jkfB1 ILE 149 HD13 0.03 0.00 -0.05 -0.04 0.88 0.82 1jkfB1 ASN 150 H -0.04 0.08 -0.67 -0.55 8.53 7.35 1jkfB1 ASN 150 HA -0.05 0.02 0.95 -0.75 4.76 4.92 1jkfB1 ASN 150 HB2 -0.06 0.14 -0.15 -0.04 2.88 2.77 1jkfB1 ASN 150 HB3 -0.05 -0.02 -0.00 -0.04 2.79 2.67 1jkfB1 ASN 150 HD21 -0.04 -0.02 -0.01 -0.04 7.03 6.92 1jkfB1 ASN 150 HD22 -0.05 0.36 0.06 -0.04 7.74 8.07 1jkfB1 ASN 151 H -0.03 0.10 -0.01 -0.55 8.53 8.04 1jkfB1 ASN 151 HA -0.02 0.24 0.28 -0.75 4.76 4.51 1jkfB1 ASN 151 HB2 -0.01 0.06 0.05 -0.04 2.88 2.94 1jkfB1 ASN 151 HB3 -0.01 0.02 -0.02 -0.04 2.79 2.74 1jkfB1 ASN 151 HD21 -0.01 -0.03 -0.02 -0.04 7.03 6.93 1jkfB1 ASN 151 HD22 -0.01 0.14 -0.01 -0.04 7.74 7.82 1jkfB1 ALA 152 H -0.03 -0.08 -0.36 -0.55 8.40 7.39 1jkfB1 ALA 152 HA -0.01 -0.04 0.35 -0.75 4.34 3.88 1jkfB1 ALA 152 HB3 -0.03 -0.02 0.03 -0.04 1.41 1.36 1jkfB1 ASP 153 H 0.01 -0.03 0.24 -0.55 8.40 8.06 1jkfB1 ASP 153 HA -0.01 0.26 0.78 -0.75 4.63 4.91 1jkfB1 ASP 153 HB2 0.02 0.37 0.26 -0.04 2.71 3.32 1jkfB1 ASP 153 HB3 0.01 0.02 0.16 -0.04 2.70 2.85 1jkfB1 LEU 154 H 0.01 0.74 0.33 -0.55 8.37 8.90 1jkfB1 LEU 154 HA -0.02 0.02 0.55 -0.75 4.35 4.15 1jkfB1 LEU 154 HB2 0.00 0.23 0.20 -0.04 1.64 2.03 1jkfB1 LEU 154 HB3 0.00 -0.06 0.08 -0.04 1.64 1.61 1jkfB1 LEU 154 HG -0.03 -0.08 0.00 -0.04 1.64 1.50 1jkfB1 LEU 154 HD13 -0.03 0.03 -0.28 -0.04 0.93 0.61 1jkfB1 LEU 154 HD23 -0.02 0.00 -0.08 -0.04 0.89 0.75 1jkfB1 TYR 155 H 0.11 0.20 -0.32 -0.55 8.29 7.73 1jkfB1 TYR 155 HA -0.04 0.14 0.45 -0.75 4.56 4.35 1jkfB1 TYR 155 HB2 -0.03 0.07 -0.02 -0.04 3.06 3.04 1jkfB1 TYR 155 HB3 -0.02 -0.06 0.04 -0.04 2.98 2.89 1jkfB1 TYR 155 HD2 -0.04 0.00 -0.05 -0.04 7.15 7.02 1jkfB1 TYR 155 HE2 -0.06 0.11 -0.08 -0.04 6.85 6.78 1jkfB1 GLU 156 H 0.02 0.12 -0.18 -0.55 8.60 8.00 1jkfB1 GLU 156 HA -0.26 0.09 0.30 -0.75 4.29 3.66 1jkfB1 GLU 156 HB2 -0.04 0.10 0.01 -0.04 2.09 2.11 1jkfB1 GLU 156 HB3 -0.05 -0.00 0.01 -0.04 1.99 1.91 1jkfB1 GLU 156 HG2 0.07 0.02 0.01 -0.04 2.34 2.41 1jkfB1 GLU 156 HG3 0.05 -0.03 0.07 -0.04 2.34 2.38 1jkfB1 ALA 157 H -0.06 0.53 -0.11 -0.55 8.40 8.21 1jkfB1 ALA 157 HA -0.06 -0.04 0.39 -0.75 4.34 3.88 1jkfB1 ALA 157 HB3 -0.05 0.09 0.05 -0.04 1.41 1.46 1jkfB1 MET 158 H -0.09 0.47 -0.34 -0.55 8.47 7.96 1jkfB1 MET 158 HA -0.08 -0.07 0.28 -0.75 4.52 3.90 1jkfB1 MET 158 HB2 -0.06 -0.01 0.10 -0.04 2.15 2.14 1jkfB1 MET 158 HB3 -0.13 0.18 0.12 -0.04 2.03 2.15 1jkfB1 MET 158 HG2 -0.12 0.03 -0.19 -0.04 2.63 2.31 1jkfB1 MET 158 HG3 -0.08 -0.12 0.01 -0.04 2.56 2.33 1jkfB1 MET 158 HE3 0.02 0.03 -0.03 -0.04 2.10 2.09 1jkfB1 GLN 159 H -0.24 0.14 -0.81 -0.55 8.47 7.02 1jkfB1 GLN 159 HA -0.17 -0.02 0.31 -0.75 4.36 3.73 1jkfB1 GLN 159 HB2 -0.32 -0.01 0.24 -0.04 2.15 2.03 1jkfB1 GLN 159 HB3 -0.16 -0.09 -0.06 -0.04 2.02 1.67 1jkfB1 GLN 159 HG2 -0.21 -0.03 -0.03 -0.04 2.40 2.09 1jkfB1 GLN 159 HG3 -0.84 0.07 -0.08 -0.04 2.39 1.49 1jkfB1 GLN 159 HE21 0.11 -0.04 -0.06 -0.04 6.97 6.94 1jkfB1 GLN 159 HE22 0.04 0.00 -0.07 -0.04 7.69 7.63 1jkfB1 ARG 160 H -0.10 0.59 0.04 -0.55 8.46 8.43 1jkfB1 ARG 160 HA -0.05 -0.04 0.37 -0.75 4.34 3.87 1jkfB1 ARG 160 HB2 -0.06 0.01 0.23 -0.04 1.90 2.04 1jkfB1 ARG 160 HB3 -0.04 -0.10 0.02 -0.04 1.80 1.64 1jkfB1 ARG 160 HG2 -0.05 -0.05 0.01 -0.04 1.67 1.54 1jkfB1 ARG 160 HG3 -0.07 0.21 -0.01 -0.04 1.67 1.76 1jkfB1 ARG 160 HD2 -0.04 -0.05 -0.03 -0.04 3.22 3.06 1jkfB1 ARG 160 HD3 -0.04 -0.06 -0.05 -0.04 3.22 3.02 1jkfB1 SER 161 H -0.05 0.36 -0.01 -0.55 8.46 8.21 1jkfB1 SER 161 HA -0.03 -0.10 0.33 -0.75 4.49 3.93 1jkfB1 SER 161 HB2 -0.05 0.08 0.15 -0.04 3.95 4.09 1jkfB1 SER 161 HB3 -0.04 -0.16 0.09 -0.04 3.93 3.78 1jkfB1 GLN 162 H -0.03 0.11 0.42 -0.55 8.47 8.43 1jkfB1 GLN 162 HA -0.03 0.20 0.39 -0.75 4.36 4.17 1jkfB1 GLN 162 HB2 -0.01 -0.12 0.24 -0.04 2.15 2.22 1jkfB1 GLN 162 HB3 -0.01 -0.07 0.20 -0.04 2.02 2.10 1jkfB1 GLN 162 HG2 -0.02 0.10 0.19 -0.04 2.40 2.63 1jkfB1 GLN 162 HG3 -0.02 0.57 0.40 -0.04 2.39 3.30 1jkfB1 GLN 162 HE21 -0.01 -0.10 0.05 -0.04 6.97 6.87 1jkfB1 GLN 162 HE22 -0.02 0.06 0.10 -0.04 7.69 7.78 1jkfB1 VAL 163 H -0.04 0.81 -0.27 -0.55 8.24 8.19 1jkfB1 VAL 163 HA -0.02 0.15 0.80 -0.75 4.13 4.31 1jkfB1 VAL 163 HB -0.02 -0.15 0.01 -0.04 2.12 1.93 1jkfB1 VAL 163 HG13 -0.02 0.05 -0.17 -0.04 0.97 0.79 1jkfB1 VAL 163 HG23 -0.04 -0.01 -0.14 -0.04 0.95 0.72 1jkfB1 LEU 164 H -0.06 0.24 0.10 -0.55 8.37 8.10 1jkfB1 LEU 164 HA -0.11 0.07 0.61 -0.75 4.35 4.16 1jkfB1 LEU 164 HB2 -0.10 0.10 0.05 -0.04 1.64 1.65 1jkfB1 LEU 164 HB3 -0.17 0.01 -0.05 -0.04 1.64 1.39 1jkfB1 LEU 164 HG -0.12 0.04 -0.05 -0.04 1.64 1.46 1jkfB1 LEU 164 HD13 -0.13 -0.01 -0.06 -0.04 0.93 0.69 1jkfB1 LEU 164 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.74 1jkfB1 GLU 165 H -0.22 0.08 0.14 -0.55 8.60 8.06 1jkfB1 GLU 165 HA -0.04 0.10 0.41 -0.75 4.29 4.00 1jkfB1 GLU 165 HB2 -0.38 0.02 0.14 -0.04 2.09 1.83 1jkfB1 GLU 165 HB3 -0.10 -0.11 0.05 -0.04 1.99 1.78 1jkfB1 GLU 165 HG2 -0.06 0.07 0.09 -0.04 2.34 2.41 1jkfB1 GLU 165 HG3 -0.05 0.06 0.06 -0.04 2.34 2.36 1jkfB1 TYR 166 H 0.11 0.13 0.19 -0.55 8.29 8.16 1jkfB1 TYR 166 HA -0.04 0.21 0.33 -0.75 4.56 4.31 1jkfB1 TYR 166 HB2 -0.02 0.07 0.13 -0.04 3.06 3.21 1jkfB1 TYR 166 HB3 -0.01 -0.07 0.13 -0.04 2.98 2.99 1jkfB1 TYR 166 HD2 -0.00 0.02 -0.08 -0.04 7.15 7.04 1jkfB1 TYR 166 HE2 0.02 0.02 -0.05 -0.04 6.85 6.80 1jkfB1 ASP 167 H 0.07 0.12 -0.02 -0.55 8.40 8.02 1jkfB1 ASP 167 HA -0.09 0.10 0.43 -0.75 4.63 4.32 1jkfB1 ASP 167 HB2 0.09 0.01 0.12 -0.04 2.71 2.89 1jkfB1 ASP 167 HB3 0.07 0.15 0.16 -0.04 2.70 3.03 1jkfB1 LEU 168 H -0.17 0.07 -0.34 -0.55 8.37 7.39 1jkfB1 LEU 168 HA -0.06 0.10 0.35 -0.75 4.35 3.98 1jkfB1 LEU 168 HB2 -0.80 -0.06 0.04 -0.04 1.64 0.78 1jkfB1 LEU 168 HB3 -0.39 0.08 -0.03 -0.04 1.64 1.25 1jkfB1 LEU 168 HG -0.85 0.01 -0.03 -0.04 1.64 0.73 1jkfB1 LEU 168 HD13 -0.16 -0.01 -0.16 -0.04 0.93 0.56 1jkfB1 LEU 168 HD23 0.16 0.01 -0.02 -0.04 0.89 0.99 1jkfB1 GLN 169 H -0.19 0.43 -0.36 -0.55 8.47 7.80 1jkfB1 GLN 169 HA -0.06 0.04 0.37 -0.75 4.36 3.96 1jkfB1 GLN 169 HB2 -0.23 0.12 0.04 -0.04 2.15 2.05 1jkfB1 GLN 169 HB3 -0.09 -0.04 -0.05 -0.04 2.02 1.80 1jkfB1 GLN 169 HG2 -0.11 -0.07 -0.10 -0.04 2.40 2.09 1jkfB1 GLN 169 HG3 -0.12 0.09 -0.17 -0.04 2.39 2.14 1jkfB1 GLN 169 HE21 -0.02 -0.02 -0.06 -0.04 6.97 6.83 1jkfB1 GLN 169 HE22 -0.05 0.35 -0.26 -0.04 7.69 7.69 1jkfB1 GLN 170 H -0.20 0.38 -0.38 -0.55 8.47 7.72 1jkfB1 GLN 170 HA -0.07 0.08 0.66 -0.75 4.36 4.27 1jkfB1 GLN 170 HB2 -0.16 0.11 0.17 -0.04 2.15 2.23 1jkfB1 GLN 170 HB3 -0.11 -0.05 0.07 -0.04 2.02 1.89 1jkfB1 GLN 170 HG2 -0.94 0.25 0.01 -0.04 2.40 1.68 1jkfB1 GLN 170 HG3 -0.28 -0.06 -0.01 -0.04 2.39 1.99 1jkfB1 GLN 170 HE21 0.14 -0.01 -0.11 -0.04 6.97 6.96 1jkfB1 GLN 170 HE22 -0.87 0.06 -0.09 -0.04 7.69 6.75 1jkfB1 ARG 171 H -0.06 0.40 -0.06 -0.55 8.46 8.19 1jkfB1 ARG 171 HA -0.03 0.08 0.60 -0.75 4.34 4.23 1jkfB1 ARG 171 HB2 0.01 0.09 0.07 -0.04 1.90 2.03 1jkfB1 ARG 171 HB3 0.01 0.01 0.11 -0.04 1.80 1.89 1jkfB1 ARG 171 HG2 -0.00 -0.05 0.01 -0.04 1.67 1.58 1jkfB1 ARG 171 HG3 0.01 0.09 0.03 -0.04 1.67 1.76 1jkfB1 ARG 171 HD2 0.08 0.19 0.06 -0.04 3.22 3.51 1jkfB1 ARG 171 HD3 0.02 -0.00 0.05 -0.04 3.22 3.25 1jkfB1 LEU 172 H -0.02 0.19 -0.55 -0.55 8.37 7.44 1jkfB1 LEU 172 HA -0.01 0.16 0.77 -0.75 4.35 4.53 1jkfB1 LEU 172 HB2 0.00 0.11 0.05 -0.04 1.64 1.76 1jkfB1 LEU 172 HB3 0.02 -0.09 0.11 -0.04 1.64 1.63 1jkfB1 LEU 172 HG -0.01 0.10 -0.07 -0.04 1.64 1.62 1jkfB1 LEU 172 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.82 1jkfB1 LEU 172 HD23 0.03 0.01 -0.10 -0.04 0.89 0.79 1jkfB1 LYS 173 H -0.07 0.24 -0.37 -0.55 8.42 7.67 1jkfB1 LYS 173 HA -0.06 0.03 0.40 -0.75 4.32 3.94 1jkfB1 LYS 173 HB2 -0.38 0.16 0.19 -0.04 1.87 1.80 1jkfB1 LYS 173 HB3 -0.28 0.08 0.12 -0.04 1.79 1.67 1jkfB1 LYS 173 HG2 -0.57 -0.01 -0.26 -0.04 1.46 0.58 1jkfB1 LYS 173 HG3 -2.17 -0.07 0.02 -0.04 1.46 -0.80 1jkfB1 LYS 173 HD2 -0.66 0.02 -0.01 -0.04 1.69 1.01 1jkfB1 LYS 173 HD3 -0.35 0.02 -0.01 -0.04 1.68 1.31 1jkfB1 LYS 173 HE2 -0.38 -0.01 -0.05 -0.04 2.99 2.51 1jkfB1 LYS 173 HE3 -0.52 -0.03 -0.04 -0.04 2.99 2.36 1jkfB1 ALA 174 H -0.11 0.20 -0.18 -0.55 8.40 7.75 1jkfB1 ALA 174 HA -0.11 0.06 0.42 -0.75 4.34 3.95 1jkfB1 ALA 174 HB3 -0.07 0.02 0.05 -0.04 1.41 1.37 1jkfB1 LYS 175 H -0.04 0.13 -0.22 -0.55 8.42 7.73 1jkfB1 LYS 175 HA -0.02 0.12 0.52 -0.75 4.32 4.18 1jkfB1 LYS 175 HB2 0.00 0.04 0.08 -0.04 1.87 1.96 1jkfB1 LYS 175 HB3 0.01 0.04 0.01 -0.04 1.79 1.81 1jkfB1 LYS 175 HG2 -0.05 -0.00 -0.01 -0.04 1.46 1.35 1jkfB1 LYS 175 HG3 -0.05 -0.02 0.03 -0.04 1.46 1.38 1jkfB1 LYS 175 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1jkfB1 LYS 175 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 1jkfB1 LYS 175 HE2 -0.63 0.05 0.01 -0.04 2.99 2.38 1jkfB1 LYS 175 HE3 -0.20 -0.03 0.00 -0.04 2.99 2.71 1jkfB1 MET 176 H 0.01 0.61 -0.04 -0.55 8.47 8.51 1jkfB1 MET 176 HA 0.03 0.09 0.41 -0.75 4.52 4.29 1jkfB1 MET 176 HB2 0.12 0.04 -0.03 -0.04 2.15 2.23 1jkfB1 MET 176 HB3 0.06 -0.09 -0.22 -0.04 2.03 1.74 1jkfB1 MET 176 HG2 0.03 -0.07 -0.04 -0.04 2.63 2.50 1jkfB1 MET 176 HG3 0.04 0.12 0.03 -0.04 2.56 2.72 1jkfB1 MET 176 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.01 1jkfB1 SER 177 H -0.00 0.50 -0.29 -0.55 8.46 8.12 1jkfB1 SER 177 HA 0.07 -0.20 0.49 -0.75 4.49 4.10 1jkfB1 SER 177 HB2 -0.05 0.16 0.10 -0.04 3.95 4.12 1jkfB1 SER 177 HB3 -0.02 -0.07 0.03 -0.04 3.93 3.83 1jkfB1 LEU 178 H -0.01 0.30 -0.32 -0.55 8.37 7.79 1jkfB1 LEU 178 HA -0.01 -0.01 0.35 -0.75 4.35 3.93 1jkfB1 LEU 178 HB2 -0.00 0.13 0.06 -0.04 1.64 1.78 1jkfB1 LEU 178 HB3 -0.01 -0.06 0.12 -0.04 1.64 1.66 1jkfB1 LEU 178 HG -0.02 0.23 0.22 -0.04 1.64 2.03 1jkfB1 LEU 178 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.91 1jkfB1 LEU 178 HD23 -0.02 -0.04 0.03 -0.04 0.89 0.81 1jkfB1 VAL 179 H 0.01 0.24 -0.54 -0.55 8.24 7.40 1jkfB1 VAL 179 HA -0.01 0.16 0.89 -0.75 4.13 4.42 1jkfB1 VAL 179 HB -0.00 -0.08 0.15 -0.04 2.12 2.15 1jkfB1 VAL 179 HG13 -0.03 0.00 -0.13 -0.04 0.97 0.77 1jkfB1 VAL 179 HG23 0.01 0.03 -0.02 -0.04 0.95 0.93 1jkfB1 LYS 180 H -0.03 0.27 0.19 -0.55 8.42 8.30 1jkfB1 LYS 180 HA -0.02 0.14 0.93 -0.75 4.32 4.62 1jkfB1 LYS 180 HB2 -0.02 -0.03 0.09 -0.04 1.87 1.87 1jkfB1 LYS 180 HB3 -0.02 0.11 0.01 -0.04 1.79 1.85 1jkfB1 LYS 180 HG2 -0.00 -0.03 -0.01 -0.04 1.46 1.37 1jkfB1 LYS 180 HG3 -0.00 0.04 -0.45 -0.04 1.46 1.01 1jkfB1 LYS 180 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.61 1jkfB1 LYS 180 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 1jkfB1 LYS 180 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.89 1jkfB1 LYS 180 HE3 -0.00 -0.06 -0.01 -0.04 2.99 2.88 1jkfB1 PRO 181 HA -0.10 0.07 0.31 -0.51 4.44 4.21 1jkfB1 PRO 181 HB2 -0.02 0.11 -0.14 -0.04 2.28 2.19 1jkfB1 PRO 181 HB3 -0.03 -0.19 -0.29 -0.04 2.02 1.47 1jkfB1 PRO 181 HG2 -0.04 0.06 -0.06 -0.04 2.03 1.95 1jkfB1 PRO 181 HG3 -0.05 -0.05 -0.21 -0.04 2.03 1.68 1jkfB1 PRO 181 HD2 -0.03 0.22 0.02 -0.04 3.68 3.86 1jkfB1 PRO 181 HD3 -0.03 0.11 0.16 -0.04 3.65 3.84 1jkfB1 LEU 182 H -0.14 0.64 0.50 -0.55 8.37 8.82 1jkfB1 LEU 182 HA -0.03 0.15 0.62 -0.75 4.35 4.34 1jkfB1 LEU 182 HB2 -0.18 -0.14 0.01 -0.04 1.64 1.28 1jkfB1 LEU 182 HB3 0.02 0.04 0.10 -0.04 1.64 1.76 1jkfB1 LEU 182 HG -0.37 0.07 0.14 -0.04 1.64 1.44 1jkfB1 LEU 182 HD13 -0.48 -0.02 -0.05 -0.04 0.93 0.34 1jkfB1 LEU 182 HD23 -0.09 0.02 0.01 -0.04 0.89 0.78 1jkfB1 PRO 183 HA 0.07 0.11 0.39 -0.51 4.44 4.50 1jkfB1 PRO 183 HB2 0.06 -0.06 -0.34 -0.04 2.28 1.90 1jkfB1 PRO 183 HB3 0.04 0.02 -0.11 -0.04 2.02 1.92 1jkfB1 PRO 183 HG2 0.10 -0.01 0.02 -0.04 2.03 2.10 1jkfB1 PRO 183 HG3 0.05 0.06 -0.01 -0.04 2.03 2.09 1jkfB1 PRO 183 HD2 0.05 0.09 0.20 -0.04 3.68 3.98 1jkfB1 PRO 183 HD3 0.03 0.18 0.13 -0.04 3.65 3.94 1jkfB1 SER 184 H 0.08 0.52 0.18 -0.55 8.46 8.69 1jkfB1 SER 184 HA 0.21 0.26 0.79 -0.75 4.49 5.00 1jkfB1 SER 184 HB2 0.14 -0.11 -0.14 -0.04 3.95 3.79 1jkfB1 SER 184 HB3 0.04 0.02 -0.16 -0.04 3.93 3.79 1jkfB1 ILE 185 H 0.12 0.17 0.11 -0.55 8.25 8.10 1jkfB1 ILE 185 HA -0.15 0.05 0.87 -0.75 4.18 4.19 1jkfB1 ILE 185 HB 0.01 -0.06 0.12 -0.04 1.89 1.92 1jkfB1 ILE 185 HG12 -0.24 0.06 -0.13 -0.04 1.49 1.14 1jkfB1 ILE 185 HG13 -0.25 -0.03 -0.12 -0.04 1.21 0.76 1jkfB1 ILE 185 HG23 -0.65 0.01 -0.15 -0.04 0.93 0.10 1jkfB1 ILE 185 HD13 -0.46 0.04 -0.12 -0.04 0.88 0.29 1jkfB1 TYR 186 H -0.04 0.19 0.10 -0.55 8.29 7.99 1jkfB1 TYR 186 HA -0.09 0.14 1.06 -0.75 4.56 4.90 1jkfB1 TYR 186 HB2 -0.03 -0.02 -0.16 -0.04 3.06 2.81 1jkfB1 TYR 186 HB3 0.00 0.03 0.10 -0.04 2.98 3.07 1jkfB1 TYR 186 HD2 0.03 -0.00 -0.06 -0.04 7.15 7.07 1jkfB1 TYR 186 HE2 0.05 0.02 -0.03 -0.04 6.85 6.84 1jkfB1 TYR 187 H -0.28 0.18 0.01 -0.55 8.29 7.66 1jkfB1 TYR 187 HA -0.09 0.28 0.80 -0.75 4.56 4.80 1jkfB1 TYR 187 HB2 0.03 -0.10 0.23 -0.04 3.06 3.18 1jkfB1 TYR 187 HB3 0.26 0.01 0.10 -0.04 2.98 3.30 1jkfB1 TYR 187 HD2 -0.23 0.10 -0.07 -0.04 7.15 6.90 1jkfB1 TYR 187 HE2 -0.06 0.09 -0.14 -0.04 6.85 6.69 1jkfB1 PRO 188 HA -0.42 0.04 0.36 -0.51 4.44 3.91 1jkfB1 PRO 188 HB2 0.04 0.09 -0.04 -0.04 2.28 2.33 1jkfB1 PRO 188 HB3 0.19 0.05 0.07 -0.04 2.02 2.29 1jkfB1 PRO 188 HG2 0.02 -0.02 0.03 -0.04 2.03 2.02 1jkfB1 PRO 188 HG3 0.11 0.12 0.02 -0.04 2.03 2.23 1jkfB1 PRO 188 HD2 0.02 0.20 0.15 -0.04 3.68 4.01 1jkfB1 PRO 188 HD3 -0.27 0.16 -0.13 -0.04 3.65 3.37 1jkfB1 ASP 189 H 0.00 0.10 -0.21 -0.55 8.40 7.74 1jkfB1 ASP 189 HA -0.04 0.16 0.42 -0.75 4.63 4.42 1jkfB1 ASP 189 HB2 -0.17 -0.03 -0.01 -0.04 2.71 2.46 1jkfB1 ASP 189 HB3 -0.16 0.04 0.05 -0.04 2.70 2.59 1jkfB1 PHE 190 H 0.21 0.44 -0.19 -0.55 8.34 8.25 1jkfB1 PHE 190 HA 0.03 0.13 0.55 -0.75 4.62 4.57 1jkfB1 PHE 190 HB2 0.05 0.18 0.17 -0.04 3.15 3.51 1jkfB1 PHE 190 HB3 0.05 -0.13 0.07 -0.04 3.06 3.01 1jkfB1 PHE 190 HD2 0.07 0.05 0.03 -0.04 7.28 7.39 1jkfB1 PHE 190 HE2 -0.02 0.03 -0.13 -0.04 7.38 7.22 1jkfB1 PHE 190 HZ 0.01 -0.15 -0.34 -0.04 7.32 6.79 1jkfB1 ILE 191 H 0.08 0.29 -0.27 -0.55 8.25 7.80 1jkfB1 ILE 191 HA 0.15 -0.04 0.42 -0.75 4.18 3.95 1jkfB1 ILE 191 HB 0.10 0.17 0.14 -0.04 1.89 2.26 1jkfB1 ILE 191 HG12 0.15 -0.07 -0.10 -0.04 1.49 1.43 1jkfB1 ILE 191 HG13 0.03 -0.01 -0.06 -0.04 1.21 1.12 1jkfB1 ILE 191 HG23 0.11 0.02 -0.25 -0.04 0.93 0.78 1jkfB1 ILE 191 HD13 0.28 -0.01 -0.07 -0.04 0.88 1.04 1jkfB1 ALA 192 H 0.11 0.15 0.39 -0.55 8.40 8.50 1jkfB1 ALA 192 HA 0.04 0.06 0.43 -0.75 4.34 4.11 1jkfB1 ALA 192 HB3 0.07 -0.00 0.02 -0.04 1.41 1.45 1jkfB1 ALA 193 H 0.08 0.46 0.22 -0.55 8.40 8.61 1jkfB1 ALA 193 HA 0.05 0.17 0.55 -0.75 4.34 4.36 1jkfB1 ALA 193 HB3 0.03 0.01 -0.00 -0.04 1.41 1.40 1jkfB1 ASN 194 H 0.03 0.20 0.12 -0.55 8.53 8.33 1jkfB1 ASN 194 HA 0.02 0.06 0.29 -0.75 4.76 4.38 1jkfB1 ASN 194 HB2 0.08 0.17 0.13 -0.04 2.88 3.23 1jkfB1 ASN 194 HB3 0.05 -0.03 0.29 -0.04 2.79 3.06 1jkfB1 ASN 194 HD21 0.03 0.02 -0.00 -0.04 7.03 7.03 1jkfB1 ASN 194 HD22 0.02 -0.04 0.05 -0.04 7.74 7.73 1jkfB1 GLN 195 H 0.04 0.17 -0.16 -0.55 8.47 7.98 1jkfB1 GLN 195 HA 0.01 0.12 0.89 -0.75 4.36 4.62 1jkfB1 GLN 195 HB2 0.08 -0.03 -0.07 -0.04 2.15 2.09 1jkfB1 GLN 195 HB3 0.06 0.05 0.08 -0.04 2.02 2.17 1jkfB1 GLN 195 HG2 0.07 -0.04 -0.04 -0.04 2.40 2.35 1jkfB1 GLN 195 HG3 0.02 0.04 -0.21 -0.04 2.39 2.20 1jkfB1 GLN 195 HE21 -0.04 -0.11 -0.04 -0.04 6.97 6.74 1jkfB1 GLN 195 HE22 0.03 -0.06 -0.04 -0.04 7.69 7.58 1jkfB1 ASP 196 H -0.01 0.19 0.02 -0.55 8.40 8.06 1jkfB1 ASP 196 HA -0.01 0.17 0.64 -0.75 4.63 4.68 1jkfB1 ASP 196 HB2 -0.02 0.00 0.02 -0.04 2.71 2.67 1jkfB1 ASP 196 HB3 -0.02 0.05 0.08 -0.04 2.70 2.77 1jkfB1 GLU 197 H -0.02 -0.01 -0.15 -0.55 8.60 7.88 1jkfB1 GLU 197 HA -0.03 0.21 0.87 -0.75 4.29 4.59 1jkfB1 GLU 197 HB2 -0.04 -0.05 -0.06 -0.04 2.09 1.90 1jkfB1 GLU 197 HB3 -0.04 0.05 -0.00 -0.04 1.99 1.96 1jkfB1 GLU 197 HG2 -0.03 -0.23 -0.25 -0.04 2.34 1.79 1jkfB1 GLU 197 HG3 -0.04 0.05 -0.09 -0.04 2.34 2.22 1jkfB1 ARG 198 H -0.04 0.13 0.09 -0.55 8.46 8.09 1jkfB1 ARG 198 HA -0.07 0.10 0.40 -0.75 4.34 4.02 1jkfB1 ARG 198 HB2 -0.04 -0.01 0.09 -0.04 1.90 1.90 1jkfB1 ARG 198 HB3 -0.06 0.04 -0.12 -0.04 1.80 1.61 1jkfB1 ARG 198 HG2 -0.02 0.03 0.00 -0.04 1.67 1.63 1jkfB1 ARG 198 HG3 -0.03 0.03 -0.00 -0.04 1.67 1.63 1jkfB1 ARG 198 HD2 -0.04 0.01 0.00 -0.04 3.22 3.15 1jkfB1 ARG 198 HD3 -0.01 0.04 -0.02 -0.04 3.22 3.18 1jkfB1 ALA 199 H -0.19 0.15 0.12 -0.55 8.40 7.93 1jkfB1 ALA 199 HA -0.18 0.32 0.78 -0.75 4.34 4.50 1jkfB1 ALA 199 HB3 -0.64 -0.01 0.07 -0.04 1.41 0.79 1jkfB1 ASN 200 H -0.09 0.39 0.34 -0.55 8.53 8.63 1jkfB1 ASN 200 HA -0.06 0.20 0.88 -0.75 4.76 5.03 1jkfB1 ASN 200 HB2 -0.03 0.04 0.17 -0.04 2.88 3.02 1jkfB1 ASN 200 HB3 -0.05 -0.01 -0.13 -0.04 2.79 2.57 1jkfB1 ASN 200 HD21 -0.03 -0.07 -0.00 -0.04 7.03 6.89 1jkfB1 ASN 200 HD22 -0.02 0.06 -0.00 -0.04 7.74 7.73 1jkfB1 ASN 201 H -0.07 0.26 -0.05 -0.55 8.53 8.12 1jkfB1 ASN 201 HA -0.01 0.21 0.67 -0.75 4.76 4.88 1jkfB1 ASN 201 HB2 -0.02 -0.20 -0.40 -0.04 2.88 2.21 1jkfB1 ASN 201 HB3 -0.00 -0.03 0.05 -0.04 2.79 2.77 1jkfB1 ASN 201 HD21 0.01 0.24 -0.38 -0.04 7.03 6.86 1jkfB1 ASN 201 HD22 0.01 0.12 -0.44 -0.04 7.74 7.38 1jkfB1 CYS 202 H 0.00 0.28 -0.01 -0.55 8.50 8.23 1jkfB1 CYS 202 HA 0.02 0.29 1.02 -0.75 4.58 5.16 1jkfB1 CYS 202 HB2 0.03 0.03 -0.10 -0.04 2.97 2.90 1jkfB1 CYS 202 HB3 0.05 -0.15 0.01 -0.04 2.97 2.84 1jkfB1 ILE 203 H -0.01 0.71 0.23 -0.55 8.25 8.63 1jkfB1 ILE 203 HA 0.03 0.16 0.51 -0.75 4.18 4.12 1jkfB1 ILE 203 HB 0.04 0.01 0.02 -0.04 1.89 1.91 1jkfB1 ILE 203 HG12 -0.08 0.15 -0.08 -0.04 1.49 1.44 1jkfB1 ILE 203 HG13 -0.15 -0.03 -0.21 -0.04 1.21 0.78 1jkfB1 ILE 203 HG23 0.06 0.02 -0.18 -0.04 0.93 0.79 1jkfB1 ILE 203 HD13 -0.06 -0.00 -0.10 -0.04 0.88 0.68 1jkfB1 ASN 204 H -0.11 -0.02 -0.04 -0.55 8.53 7.82 1jkfB1 ASN 204 HA -0.02 0.23 0.49 -0.75 4.76 4.70 1jkfB1 ASN 204 HB2 -0.11 0.15 0.14 -0.04 2.88 3.02 1jkfB1 ASN 204 HB3 -0.99 -0.05 0.06 -0.04 2.79 1.77 1jkfB1 ASN 204 HD21 0.18 0.37 0.25 -0.04 7.03 7.80 1jkfB1 ASN 204 HD22 0.19 0.98 0.39 -0.04 7.74 9.27 1jkfB1 LEU 205 H 0.06 0.57 -0.43 -0.55 8.37 8.02 1jkfB1 LEU 205 HA 0.07 0.03 0.24 -0.75 4.35 3.93 1jkfB1 LEU 205 HB2 0.05 0.08 0.01 -0.04 1.64 1.74 1jkfB1 LEU 205 HB3 0.05 -0.19 -0.26 -0.04 1.64 1.19 1jkfB1 LEU 205 HG 0.03 0.20 -0.11 -0.04 1.64 1.72 1jkfB1 LEU 205 HD13 0.03 0.05 0.00 -0.04 0.93 0.97 1jkfB1 LEU 205 HD23 0.04 -0.05 -0.32 -0.04 0.89 0.52 1jkfB1 ASP 206 H 0.07 0.43 0.08 -0.55 8.40 8.42 1jkfB1 ASP 206 HA 0.08 0.19 0.43 -0.75 4.63 4.57 1jkfB1 ASP 206 HB2 0.05 -0.10 0.16 -0.04 2.71 2.78 1jkfB1 ASP 206 HB3 0.07 0.05 0.11 -0.04 2.70 2.89 1jkfB1 GLU 207 H 0.04 0.16 0.10 -0.55 8.60 8.36 1jkfB1 GLU 207 HA 0.04 0.15 0.43 -0.75 4.29 4.16 1jkfB1 GLU 207 HB2 0.03 0.05 0.23 -0.04 2.09 2.35 1jkfB1 GLU 207 HB3 0.03 0.03 0.14 -0.04 1.99 2.15 1jkfB1 GLU 207 HG2 0.03 -0.01 -0.05 -0.04 2.34 2.27 1jkfB1 GLU 207 HG3 0.02 0.04 0.05 -0.04 2.34 2.41 1jkfB1 LYS 208 H 0.04 0.06 -1.19 -0.55 8.42 6.77 1jkfB1 LYS 208 HA 0.02 0.18 0.49 -0.75 4.32 4.27 1jkfB1 LYS 208 HB2 0.03 -0.08 -0.28 -0.04 1.87 1.49 1jkfB1 LYS 208 HB3 0.03 -0.03 -0.04 -0.04 1.79 1.70 1jkfB1 LYS 208 HG2 0.02 -0.03 0.01 -0.04 1.46 1.42 1jkfB1 LYS 208 HG3 0.02 -0.00 0.10 -0.04 1.46 1.54 1jkfB1 LYS 208 HD2 0.02 -0.00 0.21 -0.04 1.69 1.88 1jkfB1 LYS 208 HD3 0.02 0.24 0.15 -0.04 1.68 2.05 1jkfB1 LYS 208 HE2 0.02 -0.05 0.03 -0.04 2.99 2.94 1jkfB1 LYS 208 HE3 0.02 -0.03 0.04 -0.04 2.99 2.98 1jkfB1 GLY 209 H 0.04 0.45 0.04 -0.55 8.43 8.42 1jkfB1 GLY 209 HA2 0.03 0.07 0.28 -0.51 4.01 3.88 1jkfB1 GLY 209 HA3 0.03 0.16 0.47 -0.51 4.01 4.16 1jkfB1 ASN 210 H 0.04 -0.01 -0.19 -0.55 8.53 7.83 1jkfB1 ASN 210 HA 0.04 0.22 1.06 -0.75 4.76 5.33 1jkfB1 ASN 210 HB2 0.04 0.01 -0.03 -0.04 2.88 2.86 1jkfB1 ASN 210 HB3 0.04 0.04 0.04 -0.04 2.79 2.86 1jkfB1 ASN 210 HD21 0.02 0.07 -0.08 -0.04 7.03 7.00 1jkfB1 ASN 210 HD22 0.03 0.00 -0.09 -0.04 7.74 7.64 1jkfB1 VAL 211 H 0.07 0.15 0.13 -0.55 8.24 8.04 1jkfB1 VAL 211 HA 0.10 0.11 0.33 -0.75 4.13 3.92 1jkfB1 VAL 211 HB 0.21 0.09 0.04 -0.04 2.12 2.42 1jkfB1 VAL 211 HG13 0.11 -0.01 0.06 -0.04 0.97 1.10 1jkfB1 VAL 211 HG23 0.12 -0.02 0.09 -0.04 0.95 1.10 1jkfB1 THR 212 H 0.12 0.86 0.47 -0.55 8.28 9.17 1jkfB1 THR 212 HA 0.09 0.17 1.07 -0.75 4.39 4.96 1jkfB1 THR 212 HB 0.12 -0.33 0.11 -0.04 4.32 4.18 1jkfB1 THR 212 HG23 0.07 0.01 0.07 -0.04 1.22 1.33 1jkfB1 THR 213 H 0.06 0.11 0.22 -0.55 8.28 8.12 1jkfB1 THR 213 HA -0.05 0.20 0.86 -0.75 4.39 4.64 1jkfB1 THR 213 HB -0.05 -0.03 0.02 -0.04 4.32 4.22 1jkfB1 THR 213 HG23 -0.04 0.00 -0.07 -0.04 1.22 1.08 1jkfB1 ARG 214 H 0.09 -0.05 0.07 -0.55 8.46 8.02 1jkfB1 ARG 214 HA 0.03 0.17 0.75 -0.75 4.34 4.53 1jkfB1 ARG 214 HB2 0.03 0.03 0.10 -0.04 1.90 2.01 1jkfB1 ARG 214 HB3 0.06 -0.02 0.10 -0.04 1.80 1.90 1jkfB1 ARG 214 HG2 0.03 0.03 -0.21 -0.04 1.67 1.47 1jkfB1 ARG 214 HG3 0.02 0.02 0.07 -0.04 1.67 1.74 1jkfB1 ARG 214 HD2 0.02 0.04 0.01 -0.04 3.22 3.25 1jkfB1 ARG 214 HD3 0.03 -0.02 0.01 -0.04 3.22 3.20 1jkfB1 GLY 215 H -0.00 0.17 0.18 -0.55 8.43 8.23 1jkfB1 GLY 215 HA2 -0.05 0.03 0.35 -0.51 4.01 3.83 1jkfB1 GLY 215 HA3 -0.11 0.17 0.52 -0.51 4.01 4.09 1jkfB1 LYS 216 H -0.03 0.21 0.11 -0.55 8.42 8.15 1jkfB1 LYS 216 HA -0.01 0.09 0.35 -0.75 4.32 4.00 1jkfB1 LYS 216 HB2 0.09 0.24 0.19 -0.04 1.87 2.36 1jkfB1 LYS 216 HB3 0.16 -0.06 0.01 -0.04 1.79 1.86 1jkfB1 LYS 216 HG2 0.17 -0.02 -0.08 -0.04 1.46 1.50 1jkfB1 LYS 216 HG3 0.01 0.07 0.15 -0.04 1.46 1.65 1jkfB1 LYS 216 HD2 0.07 -0.06 0.01 -0.04 1.69 1.67 1jkfB1 LYS 216 HD3 0.14 -0.11 -0.03 -0.04 1.68 1.64 1jkfB1 LYS 216 HE2 -0.47 -0.08 0.08 -0.04 2.99 2.48 1jkfB1 LYS 216 HE3 -0.08 0.27 0.00 -0.04 2.99 3.14 1jkfB1 TRP 217 H 0.16 0.19 -0.10 -0.55 7.97 7.67 1jkfB1 TRP 217 HA -0.05 0.08 0.34 -0.75 4.62 4.23 1jkfB1 TRP 217 HB2 -0.04 0.03 -0.02 -0.04 3.23 3.16 1jkfB1 TRP 217 HB3 -0.06 0.01 0.03 -0.04 3.23 3.17 1jkfB1 TRP 217 HD1 -0.03 0.00 -0.17 -0.04 7.22 6.98 1jkfB1 TRP 217 HE1 -0.02 0.04 -0.04 -0.04 10.20 10.14 1jkfB1 TRP 217 HE3 -0.03 -0.08 -0.06 -0.04 7.59 7.39 1jkfB1 TRP 217 HZ2 -0.02 0.05 -0.02 -0.04 7.44 7.41 1jkfB1 TRP 217 HZ3 -0.03 -0.05 0.02 -0.04 7.13 7.03 1jkfB1 TRP 217 HH2 -0.03 0.03 -0.01 -0.04 7.19 7.14 1jkfB1 THR 218 H -0.06 0.14 -0.40 -0.55 8.28 7.40 1jkfB1 THR 218 HA -0.06 0.08 0.42 -0.75 4.39 4.08 1jkfB1 THR 218 HB 0.01 0.02 0.07 -0.04 4.32 4.38 1jkfB1 THR 218 HG23 0.03 -0.03 0.01 -0.04 1.22 1.20 1jkfB1 HIS 219 H -0.33 0.29 -0.38 -0.55 8.41 7.45 1jkfB1 HIS 219 HA -0.07 0.06 0.37 -0.75 4.63 4.23 1jkfB1 HIS 219 HB2 -0.05 0.12 0.07 -0.04 3.26 3.37 1jkfB1 HIS 219 HB3 -0.10 -0.11 -0.02 -0.04 3.20 2.92 1jkfB1 HIS 219 HD2 0.02 -0.02 -0.21 -0.04 6.97 6.71 1jkfB1 HIS 219 HE1 0.17 0.04 -0.57 -0.04 7.75 7.34 1jkfB1 LEU 220 H -0.19 0.48 -0.18 -0.55 8.37 7.94 1jkfB1 LEU 220 HA -0.31 0.00 0.33 -0.75 4.35 3.62 1jkfB1 LEU 220 HB2 -0.31 -0.05 0.06 -0.04 1.64 1.30 1jkfB1 LEU 220 HB3 -0.79 0.22 0.14 -0.04 1.64 1.16 1jkfB1 LEU 220 HG -0.59 -0.05 -0.06 -0.04 1.64 0.89 1jkfB1 LEU 220 HD13 -0.77 0.01 -0.29 -0.04 0.93 -0.16 1jkfB1 LEU 220 HD23 -0.27 -0.03 -0.03 -0.04 0.89 0.51 1jkfB1 GLN 221 H -0.36 0.35 -0.30 -0.55 8.47 7.61 1jkfB1 GLN 221 HA -0.26 0.09 0.47 -0.75 4.36 3.89 1jkfB1 GLN 221 HB2 -0.14 0.08 0.14 -0.04 2.15 2.18 1jkfB1 GLN 221 HB3 -0.10 -0.02 0.03 -0.04 2.02 1.89 1jkfB1 GLN 221 HG2 -0.30 0.00 0.00 -0.04 2.40 2.07 1jkfB1 GLN 221 HG3 -0.78 0.17 0.05 -0.04 2.39 1.79 1jkfB1 GLN 221 HE21 0.28 -0.02 -0.03 -0.04 6.97 7.16 1jkfB1 GLN 221 HE22 0.18 0.03 -0.02 -0.04 7.69 7.83 1jkfB1 ARG 222 H -0.09 0.48 -0.18 -0.55 8.46 8.12 1jkfB1 ARG 222 HA -0.00 0.02 0.37 -0.75 4.34 3.98 1jkfB1 ARG 222 HB2 0.01 0.15 0.16 -0.04 1.90 2.17 1jkfB1 ARG 222 HB3 0.00 0.02 -0.04 -0.04 1.80 1.74 1jkfB1 ARG 222 HG2 0.03 -0.02 0.05 -0.04 1.67 1.68 1jkfB1 ARG 222 HG3 0.04 0.01 0.01 -0.04 1.67 1.70 1jkfB1 ARG 222 HD2 0.08 0.02 -0.09 -0.04 3.22 3.19 1jkfB1 ARG 222 HD3 0.06 -0.04 0.00 -0.04 3.22 3.20 1jkfB1 ILE 223 H -0.14 0.39 -0.41 -0.55 8.25 7.53 1jkfB1 ILE 223 HA 0.12 0.02 0.31 -0.75 4.18 3.87 1jkfB1 ILE 223 HB -0.27 0.19 -0.00 -0.04 1.89 1.76 1jkfB1 ILE 223 HG12 -0.35 0.52 0.08 -0.04 1.49 1.70 1jkfB1 ILE 223 HG13 -0.84 -0.13 -0.14 -0.04 1.21 0.05 1jkfB1 ILE 223 HG23 -0.36 -0.02 -0.10 -0.04 0.93 0.42 1jkfB1 ILE 223 HD13 -0.76 -0.05 -0.11 -0.04 0.88 -0.07 1jkfB1 ARG 224 H -0.08 0.31 -0.37 -0.55 8.46 7.77 1jkfB1 ARG 224 HA 0.03 0.12 0.45 -0.75 4.34 4.18 1jkfB1 ARG 224 HB2 -0.06 0.06 0.17 -0.04 1.90 2.02 1jkfB1 ARG 224 HB3 -0.03 0.02 0.01 -0.04 1.80 1.76 1jkfB1 ARG 224 HG2 -0.09 0.09 0.00 -0.04 1.67 1.63 1jkfB1 ARG 224 HG3 -0.17 0.28 0.13 -0.04 1.67 1.86 1jkfB1 ARG 224 HD2 -0.24 -0.07 -0.08 -0.04 3.22 2.78 1jkfB1 ARG 224 HD3 -0.17 -0.08 0.00 -0.04 3.22 2.94 1jkfB1 ARG 225 H -0.01 0.67 0.07 -0.55 8.46 8.64 1jkfB1 ARG 225 HA 0.02 0.00 0.38 -0.75 4.34 3.99 1jkfB1 ARG 225 HB2 0.00 0.03 0.12 -0.04 1.90 2.01 1jkfB1 ARG 225 HB3 0.03 0.10 0.15 -0.04 1.80 2.04 1jkfB1 ARG 225 HG2 0.02 -0.02 0.05 -0.04 1.67 1.68 1jkfB1 ARG 225 HG3 0.02 -0.03 0.00 -0.04 1.67 1.62 1jkfB1 ARG 225 HD2 0.03 0.01 -0.10 -0.04 3.22 3.12 1jkfB1 ARG 225 HD3 0.03 -0.01 -0.33 -0.04 3.22 2.87 1jkfB1 ASP 226 H 0.08 0.74 -0.32 -0.55 8.40 8.35 1jkfB1 ASP 226 HA 0.06 -0.04 0.32 -0.75 4.63 4.21 1jkfB1 ASP 226 HB2 0.32 0.14 0.11 -0.04 2.71 3.24 1jkfB1 ASP 226 HB3 0.13 -0.09 -0.08 -0.04 2.70 2.62 1jkfB1 ILE 227 H 0.14 0.42 -0.21 -0.55 8.25 8.05 1jkfB1 ILE 227 HA 0.14 -0.05 0.37 -0.75 4.18 3.89 1jkfB1 ILE 227 HB 0.11 0.05 0.15 -0.04 1.89 2.16 1jkfB1 ILE 227 HG12 0.32 -0.13 -0.06 -0.04 1.49 1.58 1jkfB1 ILE 227 HG13 0.28 0.44 0.10 -0.04 1.21 1.99 1jkfB1 ILE 227 HG23 0.14 -0.00 -0.15 -0.04 0.93 0.87 1jkfB1 ILE 227 HD13 0.18 -0.01 -0.19 -0.04 0.88 0.81 1jkfB1 GLN 228 H 0.07 0.78 -0.04 -0.55 8.47 8.73 1jkfB1 GLN 228 HA 0.04 0.06 0.40 -0.75 4.36 4.10 1jkfB1 GLN 228 HB2 0.03 0.05 0.18 -0.04 2.15 2.37 1jkfB1 GLN 228 HB3 0.02 -0.06 0.04 -0.04 2.02 1.97 1jkfB1 GLN 228 HG2 0.02 0.01 0.02 -0.04 2.40 2.41 1jkfB1 GLN 228 HG3 0.04 0.15 0.04 -0.04 2.39 2.58 1jkfB1 GLN 228 HE21 0.00 -0.08 -0.09 -0.04 6.97 6.77 1jkfB1 GLN 228 HE22 0.01 0.06 -0.09 -0.04 7.69 7.63 1jkfB1 ASN 229 H 0.05 0.78 -0.02 -0.55 8.53 8.79 1jkfB1 ASN 229 HA 0.02 -0.06 0.34 -0.75 4.76 4.31 1jkfB1 ASN 229 HB2 0.04 0.08 0.10 -0.04 2.88 3.05 1jkfB1 ASN 229 HB3 0.05 0.07 0.08 -0.04 2.79 2.95 1jkfB1 ASN 229 HD21 0.02 -0.03 -0.07 -0.04 7.03 6.91 1jkfB1 ASN 229 HD22 0.05 0.06 -0.25 -0.04 7.74 7.55 1jkfB1 PHE 230 H 0.16 0.47 -0.26 -0.55 8.34 8.16 1jkfB1 PHE 230 HA -0.06 -0.04 0.27 -0.75 4.62 4.04 1jkfB1 PHE 230 HB2 -0.11 -0.04 0.05 -0.04 3.15 3.01 1jkfB1 PHE 230 HB3 -0.06 0.20 0.06 -0.04 3.06 3.22 1jkfB1 PHE 230 HD2 -0.07 0.03 -0.14 -0.04 7.28 7.05 1jkfB1 PHE 230 HE2 -0.07 -0.06 -0.26 -0.04 7.38 6.96 1jkfB1 PHE 230 HZ -0.06 0.25 -0.13 -0.04 7.32 7.34 1jkfB1 LYS 231 H 0.03 0.43 -0.23 -0.55 8.42 8.11 1jkfB1 LYS 231 HA -0.30 -0.02 0.27 -0.75 4.32 3.51 1jkfB1 LYS 231 HB2 -0.01 0.03 0.16 -0.04 1.87 2.00 1jkfB1 LYS 231 HB3 -0.06 0.18 0.01 -0.04 1.79 1.89 1jkfB1 LYS 231 HG2 -0.05 -0.06 -0.26 -0.04 1.46 1.04 1jkfB1 LYS 231 HG3 0.06 -0.03 -0.08 -0.04 1.46 1.37 1jkfB1 LYS 231 HD2 -0.00 0.06 0.00 -0.04 1.69 1.71 1jkfB1 LYS 231 HD3 0.03 -0.03 -0.15 -0.04 1.68 1.49 1jkfB1 LYS 231 HE2 0.06 -0.03 -0.15 -0.04 2.99 2.83 1jkfB1 LYS 231 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 1jkfB1 GLU 232 H -0.04 0.53 -0.05 -0.55 8.60 8.50 1jkfB1 GLU 232 HA -0.05 0.05 0.46 -0.75 4.29 4.01 1jkfB1 GLU 232 HB2 -0.02 -0.00 0.19 -0.04 2.09 2.22 1jkfB1 GLU 232 HB3 -0.02 -0.10 0.04 -0.04 1.99 1.87 1jkfB1 GLU 232 HG2 -0.02 -0.00 0.05 -0.04 2.34 2.33 1jkfB1 GLU 232 HG3 -0.00 0.35 -0.10 -0.04 2.34 2.54 1jkfB1 GLU 233 H -0.04 0.70 0.06 -0.55 8.60 8.78 1jkfB1 GLU 233 HA -0.04 -0.05 0.34 -0.75 4.29 3.79 1jkfB1 GLU 233 HB2 -0.01 -0.12 0.09 -0.04 2.09 2.00 1jkfB1 GLU 233 HB3 -0.01 0.25 0.06 -0.04 1.99 2.24 1jkfB1 GLU 233 HG2 -0.04 0.08 -0.35 -0.04 2.34 2.00 1jkfB1 GLU 233 HG3 -0.01 -0.09 0.01 -0.04 2.34 2.22 1jkfB1 ASN 234 H -0.16 0.30 -1.03 -0.55 8.53 7.10 1jkfB1 ASN 234 HA -0.10 0.15 0.99 -0.75 4.76 5.04 1jkfB1 ASN 234 HB2 -0.48 0.31 -0.04 -0.04 2.88 2.63 1jkfB1 ASN 234 HB3 -0.25 -0.13 0.08 -0.04 2.79 2.45 1jkfB1 ASN 234 HD21 -0.02 -0.07 -0.05 -0.04 7.03 6.85 1jkfB1 ASN 234 HD22 -0.08 -0.03 0.05 -0.04 7.74 7.64 1jkfB1 ALA 235 H -0.10 0.51 0.04 -0.55 8.40 8.30 1jkfB1 ALA 235 HA -0.06 -0.05 0.41 -0.75 4.34 3.88 1jkfB1 ALA 235 HB3 -0.06 -0.02 0.23 -0.04 1.41 1.53 1jkfB1 LEU 236 H -0.11 0.26 -0.00 -0.55 8.37 7.97 1jkfB1 LEU 236 HA -0.08 -0.12 0.42 -0.75 4.35 3.82 1jkfB1 LEU 236 HB2 -0.24 0.02 -0.16 -0.04 1.64 1.21 1jkfB1 LEU 236 HB3 -0.13 0.04 -0.06 -0.04 1.64 1.45 1jkfB1 LEU 236 HG -0.19 0.22 -0.13 -0.04 1.64 1.50 1jkfB1 LEU 236 HD13 -0.55 -0.00 -0.16 -0.04 0.93 0.17 1jkfB1 LEU 236 HD23 -0.09 -0.03 -0.22 -0.04 0.89 0.51 1jkfB1 ASP 237 H -0.04 -0.03 0.23 -0.55 8.40 8.01 1jkfB1 ASP 237 HA -0.03 0.24 0.83 -0.75 4.63 4.91 1jkfB1 ASP 237 HB2 -0.02 -0.01 0.04 -0.04 2.71 2.68 1jkfB1 ASP 237 HB3 -0.02 0.01 0.09 -0.04 2.70 2.74 1jkfB1 LYS 238 H -0.03 -0.05 0.23 -0.55 8.42 8.02 1jkfB1 LYS 238 HA 0.01 0.25 0.91 -0.75 4.32 4.73 1jkfB1 LYS 238 HB2 -0.02 -0.09 0.22 -0.04 1.87 1.94 1jkfB1 LYS 238 HB3 -0.01 0.00 0.01 -0.04 1.79 1.75 1jkfB1 LYS 238 HG2 0.00 0.03 0.05 -0.04 1.46 1.51 1jkfB1 LYS 238 HG3 0.01 0.10 0.10 -0.04 1.46 1.63 1jkfB1 LYS 238 HD2 -0.01 -0.11 0.02 -0.04 1.69 1.54 1jkfB1 LYS 238 HD3 -0.01 0.07 0.02 -0.04 1.68 1.71 1jkfB1 LYS 238 HE2 -0.00 0.19 -0.25 -0.04 2.99 2.89 1jkfB1 LYS 238 HE3 -0.01 -0.14 -0.22 -0.04 2.99 2.57 1jkfB1 VAL 239 H 0.04 0.35 0.20 -0.55 8.24 8.28 1jkfB1 VAL 239 HA 0.05 0.21 0.83 -0.75 4.13 4.47 1jkfB1 VAL 239 HB 0.10 0.05 -0.10 -0.04 2.12 2.13 1jkfB1 VAL 239 HG13 0.20 -0.03 -0.35 -0.04 0.97 0.75 1jkfB1 VAL 239 HG23 0.11 -0.02 -0.28 -0.04 0.95 0.72 1jkfB1 ILE 240 H 0.03 0.71 0.31 -0.55 8.25 8.75 1jkfB1 ILE 240 HA 0.10 0.30 1.04 -0.75 4.18 4.87 1jkfB1 ILE 240 HB -0.03 -0.07 0.04 -0.04 1.89 1.80 1jkfB1 ILE 240 HG12 0.08 0.11 -0.10 -0.04 1.49 1.54 1jkfB1 ILE 240 HG13 0.03 -0.15 -0.56 -0.04 1.21 0.48 1jkfB1 ILE 240 HG23 0.06 0.02 -0.23 -0.04 0.93 0.74 1jkfB1 ILE 240 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.70 1jkfB1 VAL 241 H 0.16 0.55 0.21 -0.55 8.24 8.60 1jkfB1 VAL 241 HA 0.13 0.28 1.12 -0.75 4.13 4.90 1jkfB1 VAL 241 HB 0.46 -0.05 0.02 -0.04 2.12 2.51 1jkfB1 VAL 241 HG13 0.32 0.02 -0.12 -0.04 0.97 1.15 1jkfB1 VAL 241 HG23 0.40 0.01 -0.11 -0.04 0.95 1.20 1jkfB1 LEU 242 H 0.07 0.57 0.32 -0.55 8.37 8.79 1jkfB1 LEU 242 HA -0.20 0.20 1.04 -0.75 4.35 4.64 1jkfB1 LEU 242 HB2 -0.02 0.05 -0.20 -0.04 1.64 1.43 1jkfB1 LEU 242 HB3 -0.01 -0.05 0.03 -0.04 1.64 1.56 1jkfB1 LEU 242 HG -0.02 0.04 -0.06 -0.04 1.64 1.56 1jkfB1 LEU 242 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.78 1jkfB1 LEU 242 HD23 0.00 -0.02 -0.55 -0.04 0.89 0.28 1jkfB1 TRP 243 H -0.15 0.55 0.30 -0.55 7.97 8.11 1jkfB1 TRP 243 HA -0.14 -0.02 0.71 -0.75 4.62 4.42 1jkfB1 TRP 243 HB2 -0.12 0.02 0.08 -0.04 3.23 3.18 1jkfB1 TRP 243 HB3 -0.20 -0.04 0.28 -0.04 3.23 3.23 1jkfB1 TRP 243 HD1 -0.08 0.03 -0.33 -0.04 7.22 6.80 1jkfB1 TRP 243 HE1 -0.06 0.59 -0.14 -0.04 10.20 10.54 1jkfB1 TRP 243 HE3 -0.32 0.08 -0.05 -0.04 7.59 7.26 1jkfB1 TRP 243 HZ2 -0.09 0.01 -0.20 -0.04 7.44 7.12 1jkfB1 TRP 243 HZ3 -0.52 0.03 -0.30 -0.04 7.13 6.30 1jkfB1 TRP 243 HH2 -0.19 -0.05 -0.10 -0.04 7.19 6.81 1jkfB1 THR 244 H -0.40 0.69 0.31 -0.55 8.28 8.33 1jkfB1 THR 244 HA 0.02 0.13 0.63 -0.75 4.39 4.41 1jkfB1 THR 244 HB -0.03 0.02 -0.14 -0.04 4.32 4.13 1jkfB1 THR 244 HG23 -0.11 -0.01 -0.20 -0.04 1.22 0.87 1jkfB1 ALA 245 H -1.07 -0.03 -0.01 -0.55 8.40 6.74 1jkfB1 ALA 245 HA -0.33 0.12 0.77 -0.75 4.34 4.14 1jkfB1 ALA 245 HB3 -1.17 -0.07 -0.02 -0.04 1.41 0.12 1jkfB1 ASN 246 H -0.12 -0.05 0.08 -0.55 8.53 7.89 1jkfB1 ASN 246 HA 0.07 0.17 0.36 -0.75 4.76 4.60 1jkfB1 ASN 246 HB2 0.13 0.25 -0.00 -0.04 2.88 3.21 1jkfB1 ASN 246 HB3 0.06 -0.04 -0.08 -0.04 2.79 2.69 1jkfB1 ASN 246 HD21 0.25 -0.06 -0.13 -0.04 7.03 7.05 1jkfB1 ASN 246 HD22 0.15 0.03 -0.10 -0.04 7.74 7.78 1jkfB1 THR 247 H 0.14 0.64 0.25 -0.55 8.28 8.77 1jkfB1 THR 247 HA 0.21 0.15 0.76 -0.75 4.39 4.77 1jkfB1 THR 247 HB 0.13 0.13 0.08 -0.04 4.32 4.61 1jkfB1 THR 247 HG23 0.11 -0.01 -0.06 -0.04 1.22 1.22 1jkfB1 GLU 248 H 0.09 0.12 0.01 -0.55 8.60 8.27 1jkfB1 GLU 248 HA 0.17 0.02 0.75 -0.75 4.29 4.48 1jkfB1 GLU 248 HB2 0.07 0.03 -0.06 -0.04 2.09 2.10 1jkfB1 GLU 248 HB3 0.23 0.06 0.11 -0.04 1.99 2.35 1jkfB1 GLU 248 HG2 0.26 -0.00 -0.15 -0.04 2.34 2.40 1jkfB1 GLU 248 HG3 0.06 0.03 -0.06 -0.04 2.34 2.33 1jkfB1 ARG 249 H 0.17 0.63 0.39 -0.55 8.46 9.10 1jkfB1 ARG 249 HA 0.14 0.03 0.59 -0.75 4.34 4.35 1jkfB1 ARG 249 HB2 0.03 0.02 0.09 -0.04 1.90 2.00 1jkfB1 ARG 249 HB3 0.03 0.04 0.14 -0.04 1.80 1.98 1jkfB1 ARG 249 HG2 -0.00 0.04 0.28 -0.04 1.67 1.94 1jkfB1 ARG 249 HG3 0.10 -0.09 0.08 -0.04 1.67 1.72 1jkfB1 ARG 249 HD2 -0.11 0.00 0.01 -0.04 3.22 3.08 1jkfB1 ARG 249 HD3 -0.32 0.11 -0.03 -0.04 3.22 2.94 1jkfB1 TYR 250 H 0.37 0.11 0.17 -0.55 8.29 8.39 1jkfB1 TYR 250 HA 0.02 -0.12 0.38 -0.75 4.56 4.09 1jkfB1 TYR 250 HB2 0.01 0.03 0.09 -0.04 3.06 3.15 1jkfB1 TYR 250 HB3 0.02 0.12 0.08 -0.04 2.98 3.15 1jkfB1 TYR 250 HD2 0.01 0.05 0.05 -0.04 7.15 7.21 1jkfB1 TYR 250 HE2 0.00 0.10 -0.10 -0.04 6.85 6.82 1jkfB1 VAL 251 H 0.03 -0.00 0.24 -0.55 8.24 7.95 1jkfB1 VAL 251 HA 0.13 0.16 0.79 -0.75 4.13 4.46 1jkfB1 VAL 251 HB 0.16 0.01 0.07 -0.04 2.12 2.32 1jkfB1 VAL 251 HG13 -0.03 -0.01 0.12 -0.04 0.97 1.00 1jkfB1 VAL 251 HG23 0.08 0.00 -0.13 -0.04 0.95 0.86 1jkfB1 GLU 252 H 0.08 0.13 0.15 -0.55 8.60 8.41 1jkfB1 GLU 252 HA 0.07 0.14 0.80 -0.75 4.29 4.53 1jkfB1 GLU 252 HB2 0.04 0.04 0.03 -0.04 2.09 2.16 1jkfB1 GLU 252 HB3 0.05 -0.06 0.14 -0.04 1.99 2.08 1jkfB1 GLU 252 HG2 0.05 0.05 -0.54 -0.04 2.34 1.86 1jkfB1 GLU 252 HG3 0.04 0.03 -0.04 -0.04 2.34 2.33 1jkfB1 VAL 253 H 0.05 0.17 0.16 -0.55 8.24 8.07 1jkfB1 VAL 253 HA 0.04 0.07 0.62 -0.75 4.13 4.11 1jkfB1 VAL 253 HB 0.04 0.01 0.17 -0.04 2.12 2.29 1jkfB1 VAL 253 HG13 0.03 0.01 -0.04 -0.04 0.97 0.93 1jkfB1 VAL 253 HG23 0.04 0.01 0.05 -0.04 0.95 1.01 1jkfB1 SER 254 H 0.03 0.27 0.23 -0.55 8.46 8.44 1jkfB1 SER 254 HA 0.02 0.18 0.79 -0.75 4.49 4.73 1jkfB1 SER 254 HB2 0.03 -0.02 -0.02 -0.04 3.95 3.90 1jkfB1 SER 254 HB3 0.02 0.07 0.13 -0.04 3.93 4.11 1jkfB1 PRO 255 HA -0.00 -0.01 0.80 -0.51 4.44 4.72 1jkfB1 PRO 255 HB2 -0.00 0.05 0.03 -0.04 2.28 2.32 1jkfB1 PRO 255 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 1jkfB1 PRO 255 HG2 0.01 0.08 0.07 -0.04 2.03 2.15 1jkfB1 PRO 255 HG3 0.01 0.07 -0.01 -0.04 2.03 2.06 1jkfB1 PRO 255 HD2 0.01 0.12 0.23 -0.04 3.68 4.01 1jkfB1 PRO 255 HD3 0.02 0.16 0.24 -0.04 3.65 4.02 1jkfB1 GLY 256 H -0.02 0.05 0.16 -0.55 8.43 8.07 1jkfB1 GLY 256 HA2 -0.03 -0.05 0.34 -0.51 4.01 3.76 1jkfB1 GLY 256 HA3 -0.04 0.22 0.58 -0.51 4.01 4.26 1jkfB1 VAL 257 H -0.04 0.08 -0.43 -0.55 8.24 7.30 1jkfB1 VAL 257 HA -0.11 0.18 0.56 -0.75 4.13 4.00 1jkfB1 VAL 257 HB -0.47 0.14 -0.08 -0.04 2.12 1.67 1jkfB1 VAL 257 HG13 -0.07 0.03 -0.35 -0.04 0.97 0.55 1jkfB1 VAL 257 HG23 -0.06 -0.01 -0.20 -0.04 0.95 0.63 1jkfB1 ASN 258 H -0.02 0.21 -0.08 -0.55 8.53 8.10 1jkfB1 ASN 258 HA 0.01 -0.01 0.29 -0.75 4.76 4.29 1jkfB1 ASN 258 HB2 0.02 -0.03 0.17 -0.04 2.88 3.00 1jkfB1 ASN 258 HB3 0.03 0.03 -0.18 -0.04 2.79 2.63 1jkfB1 ASN 258 HD21 0.05 0.03 -0.02 -0.04 7.03 7.04 1jkfB1 ASN 258 HD22 0.05 0.02 -0.04 -0.04 7.74 7.73 1jkfB1 ASP 259 H -0.00 -0.14 -0.41 -0.55 8.40 7.31 1jkfB1 ASP 259 HA 0.02 0.18 0.88 -0.75 4.63 4.96 1jkfB1 ASP 259 HB2 0.02 0.05 0.04 -0.04 2.71 2.78 1jkfB1 ASP 259 HB3 0.01 0.31 0.14 -0.04 2.70 3.13 1jkfB1 THR 260 H 0.01 -0.15 0.00 -0.55 8.28 7.60 1jkfB1 THR 260 HA 0.03 0.40 0.68 -0.75 4.39 4.74 1jkfB1 THR 260 HB 0.01 -0.45 0.18 -0.04 4.32 4.03 1jkfB1 THR 260 HG23 0.03 0.03 0.14 -0.04 1.22 1.37 1jkfB1 MET 261 H 0.04 0.19 0.20 -0.55 8.47 8.35 1jkfB1 MET 261 HA 0.04 0.22 0.74 -0.75 4.52 4.76 1jkfB1 MET 261 HB2 0.06 0.08 0.02 -0.04 2.15 2.27 1jkfB1 MET 261 HB3 0.07 0.01 0.07 -0.04 2.03 2.13 1jkfB1 MET 261 HG2 0.05 -0.04 -0.10 -0.04 2.63 2.50 1jkfB1 MET 261 HG3 0.04 0.04 0.08 -0.04 2.56 2.68 1jkfB1 MET 261 HE3 0.20 0.01 -0.27 -0.04 2.10 2.00 1jkfB1 GLU 262 H 0.02 -0.08 0.10 -0.55 8.60 8.09 1jkfB1 GLU 262 HA 0.01 0.36 0.89 -0.75 4.29 4.80 1jkfB1 GLU 262 HB2 0.01 -0.07 0.12 -0.04 2.09 2.11 1jkfB1 GLU 262 HB3 -0.00 0.08 0.00 -0.04 1.99 2.03 1jkfB1 GLU 262 HG2 0.01 0.08 0.01 -0.04 2.34 2.41 1jkfB1 GLU 262 HG3 0.02 0.11 0.01 -0.04 2.34 2.43 1jkfB1 ASN 263 H 0.00 -0.00 -0.05 -0.55 8.53 7.93 1jkfB1 ASN 263 HA -0.03 0.29 0.88 -0.75 4.76 5.14 1jkfB1 ASN 263 HB2 -0.04 0.11 -0.16 -0.04 2.88 2.75 1jkfB1 ASN 263 HB3 -0.03 0.20 0.03 -0.04 2.79 2.95 1jkfB1 ASN 263 HD21 -0.01 0.05 0.06 -0.04 7.03 7.09 1jkfB1 ASN 263 HD22 -0.02 0.18 0.04 -0.04 7.74 7.90 1jkfB1 LEU 264 H 0.02 0.16 -0.51 -0.55 8.37 7.49 1jkfB1 LEU 264 HA 0.01 0.02 0.69 -0.75 4.35 4.32 1jkfB1 LEU 264 HB2 0.02 0.02 -0.03 -0.04 1.64 1.61 1jkfB1 LEU 264 HB3 0.04 0.11 -0.11 -0.04 1.64 1.63 1jkfB1 LEU 264 HG 0.05 0.05 -0.26 -0.04 1.64 1.44 1jkfB1 LEU 264 HD13 0.02 -0.01 0.07 -0.04 0.93 0.97 1jkfB1 LEU 264 HD23 0.02 0.02 -0.10 -0.04 0.89 0.79 1jkfB1 LEU 265 H 0.03 -0.01 -0.38 -0.55 8.37 7.47 1jkfB1 LEU 265 HA 0.23 0.16 0.45 -0.75 4.35 4.43 1jkfB1 LEU 265 HB2 0.02 0.04 0.05 -0.04 1.64 1.71 1jkfB1 LEU 265 HB3 -0.02 0.05 -0.04 -0.04 1.64 1.59 1jkfB1 LEU 265 HG 0.09 0.08 0.05 -0.04 1.64 1.82 1jkfB1 LEU 265 HD13 0.42 0.01 -0.01 -0.04 0.93 1.32 1jkfB1 LEU 265 HD23 0.08 0.11 -0.04 -0.04 0.89 0.99 1jkfB1 GLN 266 H -0.02 -0.08 -0.36 -0.55 8.47 7.47 1jkfB1 GLN 266 HA -0.12 0.15 0.42 -0.75 4.36 4.07 1jkfB1 GLN 266 HB2 -0.05 0.19 0.25 -0.04 2.15 2.49 1jkfB1 GLN 266 HB3 -0.05 -0.00 0.11 -0.04 2.02 2.04 1jkfB1 GLN 266 HG2 -0.06 0.01 0.02 -0.04 2.40 2.33 1jkfB1 GLN 266 HG3 -0.06 0.02 -0.06 -0.04 2.39 2.25 1jkfB1 GLN 266 HE21 -0.12 0.03 -0.01 -0.04 6.97 6.83 1jkfB1 GLN 266 HE22 -0.08 0.01 -0.02 -0.04 7.69 7.56 1jkfB1 SER 267 H -0.03 0.28 -0.32 -0.55 8.46 7.85 1jkfB1 SER 267 HA -0.02 0.07 0.32 -0.75 4.49 4.10 1jkfB1 SER 267 HB2 0.01 -0.04 0.09 -0.04 3.95 3.97 1jkfB1 SER 267 HB3 0.00 0.05 -0.05 -0.04 3.93 3.90 1jkfB1 ILE 268 H 0.09 0.37 -0.44 -0.55 8.25 7.71 1jkfB1 ILE 268 HA 0.12 0.07 0.27 -0.75 4.18 3.89 1jkfB1 ILE 268 HB 0.30 0.11 0.02 -0.04 1.89 2.27 1jkfB1 ILE 268 HG12 0.10 -0.05 -0.05 -0.04 1.49 1.45 1jkfB1 ILE 268 HG13 0.11 0.14 0.04 -0.04 1.21 1.45 1jkfB1 ILE 268 HG23 0.38 -0.02 -0.32 -0.04 0.93 0.93 1jkfB1 ILE 268 HD13 0.08 -0.01 -0.10 -0.04 0.88 0.81 1jkfB1 LYS 269 H 0.05 0.39 -0.37 -0.55 8.42 7.93 1jkfB1 LYS 269 HA 0.08 -0.13 0.48 -0.75 4.32 3.99 1jkfB1 LYS 269 HB2 -0.16 0.15 0.20 -0.04 1.87 2.02 1jkfB1 LYS 269 HB3 -0.22 -0.06 0.08 -0.04 1.79 1.55 1jkfB1 LYS 269 HG2 -0.96 -0.11 0.07 -0.04 1.46 0.41 1jkfB1 LYS 269 HG3 -0.48 0.31 0.16 -0.04 1.46 1.41 1jkfB1 LYS 269 HD2 -0.45 -0.04 -0.03 -0.04 1.69 1.13 1jkfB1 LYS 269 HD3 -0.54 -0.04 0.02 -0.04 1.68 1.08 1jkfB1 LYS 269 HE2 -2.06 -0.03 -0.00 -0.04 2.99 0.86 1jkfB1 LYS 269 HE3 -1.70 0.02 -0.02 -0.04 2.99 1.25 1jkfB1 ASN 270 H 0.02 0.54 -0.18 -0.55 8.53 8.36 1jkfB1 ASN 270 HA 0.01 0.09 0.63 -0.75 4.76 4.74 1jkfB1 ASN 270 HB2 0.07 -0.03 0.12 -0.04 2.88 3.00 1jkfB1 ASN 270 HB3 0.05 -0.03 0.18 -0.04 2.79 2.94 1jkfB1 ASN 270 HD21 -0.03 -0.03 -0.04 -0.04 7.03 6.89 1jkfB1 ASN 270 HD22 -0.00 0.00 0.02 -0.04 7.74 7.72 1jkfB1 ASP 271 H 0.06 0.38 -0.64 -0.55 8.40 7.66 1jkfB1 ASP 271 HA 0.04 -0.01 0.42 -0.75 4.63 4.32 1jkfB1 ASP 271 HB2 0.01 0.16 -0.25 -0.04 2.71 2.59 1jkfB1 ASP 271 HB3 -0.00 0.04 0.26 -0.04 2.70 2.95 1jkfB1 HIS 272 H 0.14 0.14 -0.70 -0.55 8.41 7.45 1jkfB1 HIS 272 HA 0.01 -0.00 0.29 -0.75 4.63 4.17 1jkfB1 HIS 272 HB2 0.01 0.02 0.06 -0.04 3.26 3.30 1jkfB1 HIS 272 HB3 0.02 -0.03 -0.13 -0.04 3.20 3.02 1jkfB1 HIS 272 HD2 0.00 0.05 0.02 -0.04 6.97 7.00 1jkfB1 HIS 272 HE1 0.02 0.00 -0.09 -0.04 7.75 7.64 1jkfB1 GLU 273 H -0.62 0.04 0.08 -0.55 8.60 7.56 1jkfB1 GLU 273 HA 0.04 0.20 0.51 -0.75 4.29 4.28 1jkfB1 GLU 273 HB2 -0.11 -0.01 0.18 -0.04 2.09 2.11 1jkfB1 GLU 273 HB3 -0.01 -0.02 0.19 -0.04 1.99 2.11 1jkfB1 GLU 273 HG2 -0.11 0.06 0.06 -0.04 2.34 2.30 1jkfB1 GLU 273 HG3 -0.27 -0.01 0.12 -0.04 2.34 2.14 1jkfB1 GLU 274 H 0.15 0.15 0.08 -0.55 8.60 8.43 1jkfB1 GLU 274 HA 0.24 -0.02 0.32 -0.75 4.29 4.07 1jkfB1 GLU 274 HB2 0.24 0.06 -0.30 -0.04 2.09 2.05 1jkfB1 GLU 274 HB3 0.13 -0.00 0.09 -0.04 1.99 2.17 1jkfB1 GLU 274 HG2 0.14 0.21 0.04 -0.04 2.34 2.68 1jkfB1 GLU 274 HG3 0.12 -0.10 0.13 -0.04 2.34 2.44 1jkfB1 ILE 275 H 0.17 0.38 -1.40 -0.55 8.25 6.84 1jkfB1 ILE 275 HA 0.01 0.03 0.82 -0.75 4.18 4.29 1jkfB1 ILE 275 HB 0.05 0.15 0.11 -0.04 1.89 2.16 1jkfB1 ILE 275 HG12 0.13 0.41 -0.17 -0.04 1.49 1.82 1jkfB1 ILE 275 HG13 0.09 -0.10 -0.20 -0.04 1.21 0.96 1jkfB1 ILE 275 HG23 0.06 -0.04 -0.14 -0.04 0.93 0.77 1jkfB1 ILE 275 HD13 0.06 -0.03 -0.15 -0.04 0.88 0.72 1jkfB1 ALA 276 H -0.19 0.14 0.02 -0.55 8.40 7.82 1jkfB1 ALA 276 HA -1.47 0.22 0.56 -0.75 4.34 2.89 1jkfB1 ALA 276 HB3 -0.37 0.00 0.05 -0.04 1.41 1.04 1jkfB1 PRO 277 HA -0.14 0.10 0.32 -0.51 4.44 4.20 1jkfB1 PRO 277 HB2 0.28 -0.02 0.03 -0.04 2.28 2.54 1jkfB1 PRO 277 HB3 0.05 0.13 0.08 -0.04 2.02 2.25 1jkfB1 PRO 277 HG2 -0.08 0.03 0.08 -0.04 2.03 2.03 1jkfB1 PRO 277 HG3 -0.66 0.05 0.01 -0.04 2.03 1.39 1jkfB1 PRO 277 HD2 -0.20 0.08 0.16 -0.04 3.68 3.68 1jkfB1 PRO 277 HD3 -0.43 0.19 0.22 -0.04 3.65 3.60 1jkfB1 SER 278 H -0.28 0.08 -0.40 -0.55 8.46 7.32 1jkfB1 SER 278 HA -0.51 0.07 0.26 -0.75 4.49 3.56 1jkfB1 SER 278 HB2 -0.71 -0.03 0.00 -0.04 3.95 3.16 1jkfB1 SER 278 HB3 -0.49 -0.00 -0.08 -0.04 3.93 3.32 1jkfB1 THR 279 H -0.21 0.08 -0.19 -0.55 8.28 7.41 1jkfB1 THR 279 HA -0.16 0.06 0.36 -0.75 4.39 3.89 1jkfB1 THR 279 HB -0.06 0.09 0.06 -0.04 4.32 4.36 1jkfB1 THR 279 HG23 -0.03 0.02 -0.02 -0.04 1.22 1.15 1jkfB1 ILE 280 H -0.05 0.32 -0.25 -0.55 8.25 7.72 1jkfB1 ILE 280 HA -0.11 0.02 0.33 -0.75 4.18 3.66 1jkfB1 ILE 280 HB -0.16 0.08 0.06 -0.04 1.89 1.83 1jkfB1 ILE 280 HG12 0.02 0.06 -0.12 -0.04 1.49 1.41 1jkfB1 ILE 280 HG13 0.07 -0.01 -0.10 -0.04 1.21 1.12 1jkfB1 ILE 280 HG23 -0.26 -0.00 -0.23 -0.04 0.93 0.40 1jkfB1 ILE 280 HD13 0.03 0.00 -0.11 -0.04 0.88 0.76 1jkfB1 PHE 281 H 0.13 0.48 -0.05 -0.55 8.34 8.36 1jkfB1 PHE 281 HA -0.23 0.04 0.30 -0.75 4.62 3.98 1jkfB1 PHE 281 HB2 0.05 0.05 0.08 -0.04 3.15 3.28 1jkfB1 PHE 281 HB3 0.06 0.02 -0.11 -0.04 3.06 2.99 1jkfB1 PHE 281 HD2 -0.59 0.27 -0.06 -0.04 7.28 6.86 1jkfB1 PHE 281 HE2 -1.71 -0.02 -0.03 -0.04 7.38 5.58 1jkfB1 PHE 281 HZ -0.59 -0.13 0.01 -0.04 7.32 6.57 1jkfB1 ALA 282 H -0.22 0.57 -0.26 -0.55 8.40 7.94 1jkfB1 ALA 282 HA -1.12 0.04 0.35 -0.75 4.34 2.85 1jkfB1 ALA 282 HB3 -0.45 0.01 0.04 -0.04 1.41 0.97 1jkfB1 ALA 283 H -0.15 0.67 0.06 -0.55 8.40 8.43 1jkfB1 ALA 283 HA -0.06 0.01 0.35 -0.75 4.34 3.88 1jkfB1 ALA 283 HB3 -0.07 -0.02 0.07 -0.04 1.41 1.35 1jkfB1 ALA 284 H -0.15 0.68 -0.27 -0.55 8.40 8.12 1jkfB1 ALA 284 HA -0.13 -0.03 0.31 -0.75 4.34 3.74 1jkfB1 ALA 284 HB3 -0.17 -0.02 -0.04 -0.04 1.41 1.14 1jkfB1 SER 285 H -0.01 0.51 -0.21 -0.55 8.46 8.21 1jkfB1 SER 285 HA 0.12 -0.01 0.36 -0.75 4.49 4.21 1jkfB1 SER 285 HB2 0.17 0.04 0.11 -0.04 3.95 4.22 1jkfB1 SER 285 HB3 0.26 0.11 -0.04 -0.04 3.93 4.21 1jkfB1 ILE 286 H -0.00 0.42 -0.12 -0.55 8.25 7.99 1jkfB1 ILE 286 HA 0.03 0.12 0.37 -0.75 4.18 3.95 1jkfB1 ILE 286 HB -0.02 -0.01 0.14 -0.04 1.89 1.96 1jkfB1 ILE 286 HG12 0.02 0.11 -0.04 -0.04 1.49 1.54 1jkfB1 ILE 286 HG13 0.02 0.09 -0.01 -0.04 1.21 1.26 1jkfB1 ILE 286 HG23 -0.01 -0.03 -0.29 -0.04 0.93 0.55 1jkfB1 ILE 286 HD13 -0.01 -0.07 -0.18 -0.04 0.88 0.59 1jkfB1 LEU 287 H -0.03 0.55 -0.03 -0.55 8.37 8.31 1jkfB1 LEU 287 HA -0.02 -0.01 0.26 -0.75 4.35 3.82 1jkfB1 LEU 287 HB2 -0.06 0.11 0.06 -0.04 1.64 1.71 1jkfB1 LEU 287 HB3 -0.03 -0.08 0.13 -0.04 1.64 1.62 1jkfB1 LEU 287 HG -0.04 0.18 0.08 -0.04 1.64 1.82 1jkfB1 LEU 287 HD13 -0.07 -0.05 -0.06 -0.04 0.93 0.71 1jkfB1 LEU 287 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.82 1jkfB1 GLU 288 H 0.02 0.37 -0.97 -0.55 8.60 7.47 1jkfB1 GLU 288 HA 0.01 0.10 0.92 -0.75 4.29 4.57 1jkfB1 GLU 288 HB2 0.06 0.07 0.05 -0.04 2.09 2.23 1jkfB1 GLU 288 HB3 0.04 -0.05 0.14 -0.04 1.99 2.09 1jkfB1 GLU 288 HG2 0.00 0.10 -0.26 -0.04 2.34 2.14 1jkfB1 GLU 288 HG3 0.04 -0.10 -0.03 -0.04 2.34 2.21 1jkfB1 GLY 289 H 0.02 0.94 0.27 -0.55 8.43 9.11 1jkfB1 GLY 289 HA2 0.00 0.04 0.37 -0.51 4.01 3.91 1jkfB1 GLY 289 HA3 0.01 -0.01 0.45 -0.51 4.01 3.95 1jkfB1 VAL 290 H 0.07 0.29 -0.19 -0.55 8.24 7.86 1jkfB1 VAL 290 HA 0.08 0.18 0.87 -0.75 4.13 4.51 1jkfB1 VAL 290 HB 0.13 0.12 0.10 -0.04 2.12 2.42 1jkfB1 VAL 290 HG13 0.09 -0.02 -0.04 -0.04 0.97 0.96 1jkfB1 VAL 290 HG23 0.16 -0.00 0.07 -0.04 0.95 1.13 1jkfB1 PRO 291 HA 0.18 0.24 0.45 -0.51 4.44 4.80 1jkfB1 PRO 291 HB2 0.22 -0.09 -0.13 -0.04 2.28 2.23 1jkfB1 PRO 291 HB3 0.27 -0.01 0.09 -0.04 2.02 2.33 1jkfB1 PRO 291 HG2 0.13 -0.11 0.06 -0.04 2.03 2.06 1jkfB1 PRO 291 HG3 0.17 0.09 0.05 -0.04 2.03 2.30 1jkfB1 PRO 291 HD2 0.09 0.20 0.35 -0.04 3.68 4.27 1jkfB1 PRO 291 HD3 0.09 0.23 0.28 -0.04 3.65 4.21 1jkfB1 TYR 292 H 0.31 0.40 0.24 -0.55 8.29 8.69 1jkfB1 TYR 292 HA 0.17 0.34 1.05 -0.75 4.56 5.36 1jkfB1 TYR 292 HB2 0.16 0.10 0.00 -0.04 3.06 3.28 1jkfB1 TYR 292 HB3 0.22 0.01 0.17 -0.04 2.98 3.34 1jkfB1 TYR 292 HD2 0.31 0.05 -0.20 -0.04 7.15 7.27 1jkfB1 TYR 292 HE2 -0.13 -0.08 -0.18 -0.04 6.85 6.42 1jkfB1 ILE 293 H -0.26 0.78 0.39 -0.55 8.25 8.61 1jkfB1 ILE 293 HA 0.12 0.14 1.05 -0.75 4.18 4.74 1jkfB1 ILE 293 HB -0.05 0.00 0.12 -0.04 1.89 1.93 1jkfB1 ILE 293 HG12 0.10 -0.06 -0.11 -0.04 1.49 1.38 1jkfB1 ILE 293 HG13 0.08 0.02 -0.40 -0.04 1.21 0.87 1jkfB1 ILE 293 HG23 0.03 -0.02 -0.30 -0.04 0.93 0.60 1jkfB1 ILE 293 HD13 0.03 0.01 -0.22 -0.04 0.88 0.66 1jkfB1 ASN 294 H 0.06 0.63 0.20 -0.55 8.53 8.87 1jkfB1 ASN 294 HA -0.17 -0.01 0.82 -0.75 4.76 4.65 1jkfB1 ASN 294 HB2 -0.34 -0.02 0.12 -0.04 2.88 2.60 1jkfB1 ASN 294 HB3 -0.36 0.02 0.36 -0.04 2.79 2.77 1jkfB1 ASN 294 HD21 -0.26 0.26 0.07 -0.04 7.03 7.06 1jkfB1 ASN 294 HD22 -0.31 -0.18 0.23 -0.04 7.74 7.44 1jkfB1 GLY 295 H 0.07 0.50 0.19 -0.55 8.43 8.65 1jkfB1 GLY 295 HA2 0.07 0.20 0.21 -0.51 4.01 3.98 1jkfB1 GLY 295 HA3 0.07 0.07 0.25 -0.51 4.01 3.89 1jkfB1 SER 296 H 0.03 0.15 -0.38 -0.55 8.46 7.71 1jkfB1 SER 296 HA 0.09 0.17 0.93 -0.75 4.49 4.93 1jkfB1 SER 296 HB2 0.17 0.04 0.09 -0.04 3.95 4.21 1jkfB1 SER 296 HB3 0.34 -0.00 -0.17 -0.04 3.93 4.05 1jkfB1 PRO 297 HA 0.03 0.07 0.44 -0.51 4.44 4.47 1jkfB1 PRO 297 HB2 0.20 0.04 -0.01 -0.04 2.28 2.47 1jkfB1 PRO 297 HB3 0.10 0.02 0.06 -0.04 2.02 2.15 1jkfB1 PRO 297 HG2 0.13 0.03 0.03 -0.04 2.03 2.17 1jkfB1 PRO 297 HG3 0.09 0.05 0.05 -0.04 2.03 2.17 1jkfB1 PRO 297 HD2 0.09 0.14 0.23 -0.04 3.68 4.11 1jkfB1 PRO 297 HD3 0.07 0.09 0.20 -0.04 3.65 3.98 1jkfB1 GLN 298 H -0.10 0.14 0.09 -0.55 8.47 8.06 1jkfB1 GLN 298 HA -1.50 -0.04 0.29 -0.75 4.36 2.36 1jkfB1 GLN 298 HB2 -0.33 -0.14 -0.02 -0.04 2.15 1.63 1jkfB1 GLN 298 HB3 -0.09 0.34 0.47 -0.04 2.02 2.70 1jkfB1 GLN 298 HG2 -0.31 0.12 -0.58 -0.04 2.40 1.58 1jkfB1 GLN 298 HG3 -0.42 -0.13 -0.54 -0.04 2.39 1.27 1jkfB1 GLN 298 HE21 -0.68 -0.02 -0.08 -0.04 6.97 6.14 1jkfB1 GLN 298 HE22 -0.41 0.08 -0.17 -0.04 7.69 7.15 1jkfB1 ASN 299 H -0.90 0.04 0.10 -0.55 8.53 7.22 1jkfB1 ASN 299 HA -0.22 0.17 0.33 -0.75 4.76 4.28 1jkfB1 ASN 299 HB2 -0.18 -0.30 0.20 -0.04 2.88 2.56 1jkfB1 ASN 299 HB3 -0.10 0.12 -0.06 -0.04 2.79 2.71 1jkfB1 ASN 299 HD21 -0.25 0.08 0.09 -0.04 7.03 6.91 1jkfB1 ASN 299 HD22 -0.74 -0.10 0.06 -0.04 7.74 6.93 1jkfB1 THR 300 H -0.21 0.04 -0.03 -0.55 8.28 7.53 1jkfB1 THR 300 HA -0.24 -0.10 0.29 -0.75 4.39 3.59 1jkfB1 THR 300 HB -0.51 0.30 0.17 -0.04 4.32 4.25 1jkfB1 THR 300 HG23 -0.44 -0.01 -0.23 -0.04 1.22 0.50 1jkfB1 PHE 301 H -0.24 0.66 0.36 -0.55 8.34 8.56 1jkfB1 PHE 301 HA -0.06 -0.00 0.39 -0.75 4.62 4.19 1jkfB1 PHE 301 HB2 -0.03 0.07 0.24 -0.04 3.15 3.39 1jkfB1 PHE 301 HB3 -0.01 0.05 0.18 -0.04 3.06 3.24 1jkfB1 PHE 301 HD2 -0.01 -0.05 -0.02 -0.04 7.28 7.15 1jkfB1 PHE 301 HE2 0.08 0.12 -0.35 -0.04 7.38 7.18 1jkfB1 PHE 301 HZ 0.32 0.19 0.07 -0.04 7.32 7.86 1jkfB1 VAL 302 H 0.05 0.55 0.12 -0.55 8.24 8.41 1jkfB1 VAL 302 HA 0.04 0.08 0.33 -0.75 4.13 3.83 1jkfB1 VAL 302 HB 0.03 0.06 0.20 -0.04 2.12 2.37 1jkfB1 VAL 302 HG13 -0.00 0.05 -0.02 -0.04 0.97 0.96 1jkfB1 VAL 302 HG23 0.03 -0.02 0.05 -0.04 0.95 0.96 1jkfB1 PRO 303 HA 0.05 0.16 0.58 -0.51 4.44 4.72 1jkfB1 PRO 303 HB2 0.04 0.09 0.13 -0.04 2.28 2.50 1jkfB1 PRO 303 HB3 0.05 0.02 0.17 -0.04 2.02 2.21 1jkfB1 PRO 303 HG2 0.03 -0.02 0.52 -0.04 2.03 2.52 1jkfB1 PRO 303 HG3 0.03 -0.01 0.20 -0.04 2.03 2.22 1jkfB1 PRO 303 HD2 0.03 0.09 0.29 -0.04 3.68 4.05 1jkfB1 PRO 303 HD3 0.04 0.10 0.21 -0.04 3.65 3.96 1jkfB1 GLY 304 H 0.03 0.45 0.13 -0.55 8.43 8.49 1jkfB1 GLY 304 HA2 0.03 -0.02 -0.01 -0.51 4.01 3.50 1jkfB1 GLY 304 HA3 0.03 -0.06 -0.00 -0.51 4.01 3.47 1jkfB1 LEU 305 H 0.03 0.06 -0.27 -0.55 8.37 7.65 1jkfB1 LEU 305 HA 0.02 -0.03 0.24 -0.75 4.35 3.83 1jkfB1 LEU 305 HB2 0.04 -0.08 0.10 -0.04 1.64 1.66 1jkfB1 LEU 305 HB3 0.09 0.10 -0.05 -0.04 1.64 1.74 1jkfB1 LEU 305 HG 0.02 0.08 -0.12 -0.04 1.64 1.59 1jkfB1 LEU 305 HD13 -0.02 -0.03 0.01 -0.04 0.93 0.85 1jkfB1 LEU 305 HD23 0.05 0.01 -0.10 -0.04 0.89 0.81 1jkfB1 VAL 306 H 0.02 0.36 -0.38 -0.55 8.24 7.69 1jkfB1 VAL 306 HA -0.10 0.02 0.33 -0.75 4.13 3.62 1jkfB1 VAL 306 HB 0.03 0.15 0.15 -0.04 2.12 2.40 1jkfB1 VAL 306 HG13 -0.02 -0.02 -0.05 -0.04 0.97 0.84 1jkfB1 VAL 306 HG23 -0.02 0.09 0.06 -0.04 0.95 1.03 1jkfB1 GLN 307 H 0.03 0.51 -0.16 -0.55 8.47 8.31 1jkfB1 GLN 307 HA 0.07 0.01 0.42 -0.75 4.36 4.10 1jkfB1 GLN 307 HB2 0.05 0.01 0.12 -0.04 2.15 2.29 1jkfB1 GLN 307 HB3 0.08 -0.09 0.00 -0.04 2.02 1.97 1jkfB1 GLN 307 HG2 0.06 0.00 0.03 -0.04 2.40 2.44 1jkfB1 GLN 307 HG3 0.05 0.23 -0.01 -0.04 2.39 2.61 1jkfB1 GLN 307 HE21 0.03 -0.20 0.05 -0.04 6.97 6.81 1jkfB1 GLN 307 HE22 0.04 0.21 -0.00 -0.04 7.69 7.90 1jkfB1 LEU 308 H 0.04 0.27 -0.03 -0.55 8.37 8.10 1jkfB1 LEU 308 HA 0.03 -0.08 0.34 -0.75 4.35 3.88 1jkfB1 LEU 308 HB2 0.02 -0.17 0.10 -0.04 1.64 1.55 1jkfB1 LEU 308 HB3 0.00 0.22 0.09 -0.04 1.64 1.92 1jkfB1 LEU 308 HG -0.03 0.11 -0.13 -0.04 1.64 1.55 1jkfB1 LEU 308 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.87 1jkfB1 LEU 308 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 1jkfB1 ALA 309 H -0.00 0.32 -0.49 -0.55 8.40 7.69 1jkfB1 ALA 309 HA -0.00 0.05 0.55 -0.75 4.34 4.19 1jkfB1 ALA 309 HB3 -0.05 0.09 0.06 -0.04 1.41 1.46 1jkfB1 GLU 310 H 0.03 0.44 0.15 -0.55 8.60 8.67 1jkfB1 GLU 310 HA 0.03 -0.02 0.54 -0.75 4.29 4.08 1jkfB1 GLU 310 HB2 0.09 -0.01 0.29 -0.04 2.09 2.42 1jkfB1 GLU 310 HB3 0.12 -0.10 0.10 -0.04 1.99 2.07 1jkfB1 GLU 310 HG2 0.06 -0.08 0.07 -0.04 2.34 2.35 1jkfB1 GLU 310 HG3 0.00 0.43 0.11 -0.04 2.34 2.85 1jkfB1 HIS 311 H 0.16 0.60 0.03 -0.55 8.41 8.65 1jkfB1 HIS 311 HA 0.02 -0.02 0.40 -0.75 4.63 4.28 1jkfB1 HIS 311 HB2 0.02 -0.09 0.04 -0.04 3.26 3.19 1jkfB1 HIS 311 HB3 0.02 0.17 0.00 -0.04 3.20 3.35 1jkfB1 HIS 311 HD2 0.01 -0.36 0.18 -0.04 6.97 6.76 1jkfB1 HIS 311 HE1 0.02 -0.05 0.00 -0.04 7.75 7.67 1jkfB1 GLU 312 H 0.46 0.02 0.11 -0.55 8.60 8.64 1jkfB1 GLU 312 HA 0.05 -0.07 0.38 -0.75 4.29 3.90 1jkfB1 GLU 312 HB2 -0.01 0.45 0.03 -0.04 2.09 2.53 1jkfB1 GLU 312 HB3 -0.02 -0.00 0.02 -0.04 1.99 1.95 1jkfB1 GLU 312 HG2 -0.30 -0.21 -0.25 -0.04 2.34 1.53 1jkfB1 GLU 312 HG3 -0.11 0.01 -0.15 -0.04 2.34 2.05 1jkfB1 GLY 313 H 0.06 0.35 -1.47 -0.55 8.43 6.82 1jkfB1 GLY 313 HA2 -0.02 0.09 0.32 -0.51 4.01 3.89 1jkfB1 GLY 313 HA3 -0.04 -0.11 0.39 -0.51 4.01 3.74 1jkfB1 THR 314 H -0.03 0.78 0.15 -0.55 8.28 8.63 1jkfB1 THR 314 HA -0.14 0.18 1.05 -0.75 4.39 4.74 1jkfB1 THR 314 HB 0.01 -0.13 0.06 -0.04 4.32 4.23 1jkfB1 THR 314 HG23 0.04 0.03 -0.26 -0.04 1.22 0.99 1jkfB1 PHE 315 H -0.17 0.17 0.16 -0.55 8.34 7.95 1jkfB1 PHE 315 HA -0.01 0.14 0.45 -0.75 4.62 4.44 1jkfB1 PHE 315 HB2 0.08 -0.02 0.11 -0.04 3.15 3.28 1jkfB1 PHE 315 HB3 0.08 -0.12 0.05 -0.04 3.06 3.03 1jkfB1 PHE 315 HD2 0.08 0.05 -0.01 -0.04 7.28 7.36 1jkfB1 PHE 315 HE2 0.18 0.16 -0.26 -0.04 7.38 7.42 1jkfB1 PHE 315 HZ 0.14 -0.17 0.17 -0.04 7.32 7.41 1jkfB1 ILE 316 H 0.12 0.52 0.18 -0.55 8.25 8.51 1jkfB1 ILE 316 HA 0.22 0.24 0.74 -0.75 4.18 4.62 1jkfB1 ILE 316 HB -0.84 -0.07 0.00 -0.04 1.89 0.95 1jkfB1 ILE 316 HG12 -0.18 0.06 -0.28 -0.04 1.49 1.04 1jkfB1 ILE 316 HG13 -0.43 -0.13 -0.03 -0.04 1.21 0.58 1jkfB1 ILE 316 HG23 0.02 0.05 -0.16 -0.04 0.93 0.80 1jkfB1 ILE 316 HD13 -0.50 -0.01 -0.08 -0.04 0.88 0.25 1jkfB1 ALA 317 H 0.27 0.46 0.29 -0.55 8.40 8.88 1jkfB1 ALA 317 HA 0.12 0.06 0.78 -0.75 4.34 4.55 1jkfB1 ALA 317 HB3 0.15 -0.00 0.04 -0.04 1.41 1.56 1jkfB1 GLY 318 H 0.19 0.14 0.10 -0.55 8.43 8.31 1jkfB1 GLY 318 HA2 0.40 0.16 1.31 -0.51 4.01 5.37 1jkfB1 GLY 318 HA3 0.43 0.00 0.25 -0.51 4.01 4.18 1jkfB1 ASP 319 H 0.01 0.06 0.24 -0.55 8.40 8.16 1jkfB1 ASP 319 HA -0.04 0.04 0.47 -0.75 4.63 4.35 1jkfB1 ASP 319 HB2 0.07 0.33 -0.07 -0.04 2.71 3.00 1jkfB1 ASP 319 HB3 0.03 -0.17 0.00 -0.04 2.70 2.52 1jkfB1 ASP 320 H 0.00 0.42 -0.51 -0.55 8.40 7.77 1jkfB1 ASP 320 HA 0.06 0.02 -0.34 -0.75 4.63 3.61 1jkfB1 ASP 320 HB2 0.06 -0.09 -0.32 -0.04 2.71 2.32 1jkfB1 ASP 320 HB3 0.06 -0.02 -0.15 -0.04 2.70 2.55 1jkfB1 LEU 321 H 0.07 0.16 0.05 -0.55 8.37 8.11 1jkfB1 LEU 321 HA 0.11 0.24 1.15 -0.75 4.35 5.09 1jkfB1 LEU 321 HB2 0.12 0.17 0.11 -0.04 1.64 2.00 1jkfB1 LEU 321 HB3 0.09 -0.01 -0.14 -0.04 1.64 1.54 1jkfB1 LEU 321 HG 0.08 -0.00 0.05 -0.04 1.64 1.72 1jkfB1 LEU 321 HD13 0.06 -0.02 0.01 -0.04 0.93 0.94 1jkfB1 LEU 321 HD23 0.07 0.14 0.20 -0.04 0.89 1.25 1jkfB1 LYS 322 H 0.07 0.13 -0.13 -0.55 8.42 7.94 1jkfB1 LYS 322 HA 0.02 -0.15 0.31 -0.75 4.32 3.74 1jkfB1 LYS 322 HB2 0.02 0.12 -0.10 -0.04 1.87 1.87 1jkfB1 LYS 322 HB3 -0.05 0.03 -0.12 -0.04 1.79 1.62 1jkfB1 LYS 322 HG2 -0.03 -0.09 -0.19 -0.04 1.46 1.11 1jkfB1 LYS 322 HG3 -0.03 0.02 -0.63 -0.04 1.46 0.78 1jkfB1 LYS 322 HD2 -0.30 0.31 -0.08 -0.04 1.69 1.58 1jkfB1 LYS 322 HD3 -0.15 -0.16 -0.10 -0.04 1.68 1.23 1jkfB1 LYS 322 HE2 -0.18 -0.19 -0.00 -0.04 2.99 2.58 1jkfB1 LYS 322 HE3 -0.08 -0.04 -0.06 -0.04 2.99 2.77 1jkfB1 SER 323 H 0.02 -0.03 0.18 -0.55 8.46 8.08 1jkfB1 SER 323 HA 0.03 0.29 0.69 -0.75 4.49 4.74 1jkfB1 SER 323 HB2 0.02 0.01 0.13 -0.04 3.95 4.07 1jkfB1 SER 323 HB3 0.03 0.17 0.13 -0.04 3.93 4.22 1jkfB1 GLY 324 H 0.02 0.22 0.08 -0.55 8.43 8.21 1jkfB1 GLY 324 HA2 0.01 0.24 0.48 -0.51 4.01 4.22 1jkfB1 GLY 324 HA3 0.02 0.11 0.30 -0.51 4.01 3.93 1jkfB1 GLN 325 H 0.01 -0.26 -0.73 -0.55 8.47 6.94 1jkfB1 GLN 325 HA 0.00 0.27 0.58 -0.75 4.36 4.45 1jkfB1 GLN 325 HB2 0.01 0.02 -0.17 -0.04 2.15 1.97 1jkfB1 GLN 325 HB3 -0.01 0.12 -0.11 -0.04 2.02 1.98 1jkfB1 GLN 325 HG2 0.01 -0.19 -0.07 -0.04 2.40 2.12 1jkfB1 GLN 325 HG3 0.02 0.07 -0.11 -0.04 2.39 2.33 1jkfB1 GLN 325 HE21 0.02 0.11 -0.09 -0.04 6.97 6.97 1jkfB1 GLN 325 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.66 1jkfB1 THR 326 H 0.00 -0.03 -0.05 -0.55 8.28 7.66 1jkfB1 THR 326 HA 0.02 0.16 0.69 -0.75 4.39 4.50 1jkfB1 THR 326 HB 0.01 -0.14 0.19 -0.04 4.32 4.33 1jkfB1 THR 326 HG23 -0.00 0.05 -0.05 -0.04 1.22 1.18 1jkfB1 LYS 327 H -0.02 0.18 -0.24 -0.55 8.42 7.78 1jkfB1 LYS 327 HA -0.11 0.10 0.51 -0.75 4.32 4.07 1jkfB1 LYS 327 HB2 -0.12 0.04 0.01 -0.04 1.87 1.76 1jkfB1 LYS 327 HB3 -0.06 0.07 0.08 -0.04 1.79 1.84 1jkfB1 LYS 327 HG2 -0.15 -0.04 0.15 -0.04 1.46 1.38 1jkfB1 LYS 327 HG3 -0.39 0.00 0.07 -0.04 1.46 1.10 1jkfB1 LYS 327 HD2 -0.23 0.12 -0.03 -0.04 1.69 1.51 1jkfB1 LYS 327 HD3 -0.05 -0.02 -0.07 -0.04 1.68 1.50 1jkfB1 LYS 327 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.88 1jkfB1 LYS 327 HE3 -0.23 -0.02 -0.02 -0.04 2.99 2.68 1jkfB1 LEU 328 H -0.01 -0.32 -1.07 -0.55 8.37 6.42 1jkfB1 LEU 328 HA -0.03 0.14 0.45 -0.75 4.35 4.17 1jkfB1 LEU 328 HB2 -0.01 -0.01 -0.60 -0.04 1.64 0.97 1jkfB1 LEU 328 HB3 0.01 0.08 -0.17 -0.04 1.64 1.51 1jkfB1 LEU 328 HG -0.02 0.08 -0.01 -0.04 1.64 1.65 1jkfB1 LEU 328 HD13 -0.01 0.04 -0.04 -0.04 0.93 0.88 1jkfB1 LEU 328 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.81 1jkfB1 LYS 329 H 0.02 -0.13 -0.14 -0.55 8.42 7.62 1jkfB1 LYS 329 HA 0.19 0.13 0.51 -0.75 4.32 4.40 1jkfB1 LYS 329 HB2 0.06 0.19 0.30 -0.04 1.87 2.37 1jkfB1 LYS 329 HB3 0.07 0.01 0.18 -0.04 1.79 2.01 1jkfB1 LYS 329 HG2 0.23 -0.00 -0.05 -0.04 1.46 1.60 1jkfB1 LYS 329 HG3 0.13 0.01 -0.02 -0.04 1.46 1.55 1jkfB1 LYS 329 HD2 0.05 0.04 -0.03 -0.04 1.69 1.70 1jkfB1 LYS 329 HD3 0.00 0.03 -0.09 -0.04 1.68 1.58 1jkfB1 LYS 329 HE2 0.02 -0.01 -0.11 -0.04 2.99 2.85 1jkfB1 LYS 329 HE3 0.03 -0.09 0.03 -0.04 2.99 2.92 1jkfB1 SER 330 H 0.02 0.32 0.07 -0.55 8.46 8.33 1jkfB1 SER 330 HA 0.04 0.12 0.34 -0.75 4.49 4.24 1jkfB1 SER 330 HB2 0.00 0.12 0.15 -0.04 3.95 4.18 1jkfB1 SER 330 HB3 -0.03 -0.00 0.14 -0.04 3.93 4.00 1jkfB1 VAL 331 H -0.01 0.05 -0.58 -0.55 8.24 7.14 1jkfB1 VAL 331 HA 0.00 0.09 0.50 -0.75 4.13 3.97 1jkfB1 VAL 331 HB -0.03 0.03 -0.13 -0.04 2.12 1.95 1jkfB1 VAL 331 HG13 -0.02 0.04 -0.21 -0.04 0.97 0.73 1jkfB1 VAL 331 HG23 -0.03 -0.01 -0.08 -0.04 0.95 0.79 1jkfB1 LEU 332 H -0.02 0.26 -0.43 -0.55 8.37 7.63 1jkfB1 LEU 332 HA -0.05 0.07 0.46 -0.75 4.35 4.07 1jkfB1 LEU 332 HB2 -0.08 0.26 0.19 -0.04 1.64 1.97 1jkfB1 LEU 332 HB3 -0.23 0.05 0.15 -0.04 1.64 1.57 1jkfB1 LEU 332 HG -0.17 -0.03 -0.03 -0.04 1.64 1.38 1jkfB1 LEU 332 HD13 -0.70 -0.02 -0.18 -0.04 0.93 -0.00 1jkfB1 LEU 332 HD23 -0.15 -0.00 0.01 -0.04 0.89 0.70 1jkfB1 ALA 333 H -0.05 0.63 -0.05 -0.55 8.40 8.38 1jkfB1 ALA 333 HA -0.11 0.03 0.36 -0.75 4.34 3.86 1jkfB1 ALA 333 HB3 0.09 0.01 0.01 -0.04 1.41 1.48 1jkfB1 GLN 334 H 0.01 0.39 -0.27 -0.55 8.47 8.06 1jkfB1 GLN 334 HA -0.00 0.05 0.31 -0.75 4.36 3.96 1jkfB1 GLN 334 HB2 0.01 0.19 0.17 -0.04 2.15 2.48 1jkfB1 GLN 334 HB3 0.03 -0.00 0.09 -0.04 2.02 2.10 1jkfB1 GLN 334 HG2 0.01 -0.10 -0.04 -0.04 2.40 2.23 1jkfB1 GLN 334 HG3 0.01 0.02 -0.15 -0.04 2.39 2.23 1jkfB1 GLN 334 HE21 0.00 0.08 -0.01 -0.04 6.97 7.00 1jkfB1 GLN 334 HE22 0.00 -0.07 -0.00 -0.04 7.69 7.58 1jkfB1 PHE 335 H 0.14 0.50 -0.27 -0.55 8.34 8.16 1jkfB1 PHE 335 HA -0.04 -0.00 0.32 -0.75 4.62 4.15 1jkfB1 PHE 335 HB2 -0.04 -0.05 0.09 -0.04 3.15 3.11 1jkfB1 PHE 335 HB3 -0.07 0.13 0.17 -0.04 3.06 3.25 1jkfB1 PHE 335 HD2 -0.07 0.06 -0.03 -0.04 7.28 7.20 1jkfB1 PHE 335 HE2 -0.04 -0.02 -0.07 -0.04 7.38 7.21 1jkfB1 PHE 335 HZ -0.03 -0.02 -0.06 -0.04 7.32 7.17 1jkfB1 LEU 336 H -0.00 0.42 -0.35 -0.55 8.37 7.89 1jkfB1 LEU 336 HA -0.61 -0.02 0.38 -0.75 4.35 3.34 1jkfB1 LEU 336 HB2 -0.08 0.27 0.20 -0.04 1.64 1.98 1jkfB1 LEU 336 HB3 -0.11 -0.05 -0.07 -0.04 1.64 1.37 1jkfB1 LEU 336 HG 0.12 0.15 0.03 -0.04 1.64 1.90 1jkfB1 LEU 336 HD13 -0.12 -0.05 -0.09 -0.04 0.93 0.63 1jkfB1 LEU 336 HD23 -0.01 -0.03 -0.07 -0.04 0.89 0.75 1jkfB1 VAL 337 H -0.10 0.52 0.00 -0.55 8.24 8.11 1jkfB1 VAL 337 HA -0.09 0.18 0.56 -0.75 4.13 4.02 1jkfB1 VAL 337 HB -0.04 0.05 0.13 -0.04 2.12 2.22 1jkfB1 VAL 337 HG13 -0.03 -0.02 -0.04 -0.04 0.97 0.83 1jkfB1 VAL 337 HG23 -0.03 -0.01 0.07 -0.04 0.95 0.95 1jkfB1 ASP 338 H -0.18 0.43 -0.53 -0.55 8.40 7.57 1jkfB1 ASP 338 HA -0.07 0.10 0.72 -0.75 4.63 4.63 1jkfB1 ASP 338 HB2 -0.08 0.11 0.08 -0.04 2.71 2.78 1jkfB1 ASP 338 HB3 -0.06 -0.06 0.09 -0.04 2.70 2.63 1jkfB1 ALA 339 H -0.24 0.40 -0.26 -0.55 8.40 7.76 1jkfB1 ALA 339 HA -0.13 0.17 0.89 -0.75 4.34 4.52 1jkfB1 ALA 339 HB3 -0.31 0.00 0.10 -0.04 1.41 1.15 1jkfB1 GLY 340 H -0.11 0.21 -0.25 -0.55 8.43 7.72 1jkfB1 GLY 340 HA2 -0.06 0.04 0.24 -0.51 4.01 3.71 1jkfB1 GLY 340 HA3 -0.07 0.07 0.53 -0.51 4.01 4.03 1jkfB1 ILE 341 H -0.13 0.33 -0.04 -0.55 8.25 7.86 1jkfB1 ILE 341 HA -0.08 0.16 0.67 -0.75 4.18 4.17 1jkfB1 ILE 341 HB -0.13 -0.02 -0.07 -0.04 1.89 1.63 1jkfB1 ILE 341 HG12 -0.09 0.00 -0.15 -0.04 1.49 1.22 1jkfB1 ILE 341 HG13 -0.14 0.03 -0.23 -0.04 1.21 0.82 1jkfB1 ILE 341 HG23 -0.07 -0.00 -0.23 -0.04 0.93 0.59 1jkfB1 ILE 341 HD13 -0.12 -0.02 -0.06 -0.04 0.88 0.63 1jkfB1 LYS 342 H -0.08 0.38 0.10 -0.55 8.42 8.27 1jkfB1 LYS 342 HA -0.04 0.23 0.77 -0.75 4.32 4.52 1jkfB1 LYS 342 HB2 -0.05 0.04 -0.00 -0.04 1.87 1.82 1jkfB1 LYS 342 HB3 -0.07 -0.05 0.22 -0.04 1.79 1.84 1jkfB1 LYS 342 HG2 -0.03 0.04 -0.10 -0.04 1.46 1.33 1jkfB1 LYS 342 HG3 -0.02 0.04 -0.02 -0.04 1.46 1.42 1jkfB1 LYS 342 HD2 -0.03 0.01 0.01 -0.04 1.69 1.63 1jkfB1 LYS 342 HD3 -0.05 -0.06 0.04 -0.04 1.68 1.56 1jkfB1 LYS 342 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 1jkfB1 LYS 342 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 1jkfB1 PRO 343 HA 0.03 -0.07 0.46 -0.51 4.44 4.35 1jkfB1 PRO 343 HB2 0.06 0.03 -0.00 -0.04 2.28 2.33 1jkfB1 PRO 343 HB3 0.14 -0.01 -0.04 -0.04 2.02 2.06 1jkfB1 PRO 343 HG2 0.02 0.05 0.01 -0.04 2.03 2.07 1jkfB1 PRO 343 HG3 0.02 -0.02 -0.08 -0.04 2.03 1.91 1jkfB1 PRO 343 HD2 -0.01 0.12 0.17 -0.04 3.68 3.91 1jkfB1 PRO 343 HD3 -0.04 0.31 -0.40 -0.04 3.65 3.47 1jkfB1 VAL 344 H 0.05 0.52 0.62 -0.55 8.24 8.88 1jkfB1 VAL 344 HA 0.03 0.20 1.00 -0.75 4.13 4.61 1jkfB1 VAL 344 HB 0.01 0.01 0.11 -0.04 2.12 2.21 1jkfB1 VAL 344 HG13 0.00 -0.02 0.05 -0.04 0.97 0.96 1jkfB1 VAL 344 HG23 0.11 -0.02 -0.10 -0.04 0.95 0.90 1jkfB1 SER 345 H 0.13 0.49 0.42 -0.55 8.46 8.95 1jkfB1 SER 345 HA 0.06 0.19 0.92 -0.75 4.49 4.90 1jkfB1 SER 345 HB2 0.09 0.08 -0.06 -0.04 3.95 4.02 1jkfB1 SER 345 HB3 0.18 -0.05 0.09 -0.04 3.93 4.11 1jkfB1 ILE 346 H 0.00 0.30 0.15 -0.55 8.25 8.15 1jkfB1 ILE 346 HA -0.26 0.34 0.99 -0.75 4.18 4.49 1jkfB1 ILE 346 HB -0.03 0.00 0.11 -0.04 1.89 1.93 1jkfB1 ILE 346 HG12 0.23 -0.00 -0.10 -0.04 1.49 1.58 1jkfB1 ILE 346 HG13 0.24 0.06 -0.17 -0.04 1.21 1.30 1jkfB1 ILE 346 HG23 -0.47 -0.02 -0.15 -0.04 0.93 0.25 1jkfB1 ILE 346 HD13 0.08 -0.07 -0.36 -0.04 0.88 0.49 1jkfB1 ALA 347 H -0.21 0.55 0.35 -0.55 8.40 8.54 1jkfB1 ALA 347 HA -0.05 0.21 1.06 -0.75 4.34 4.81 1jkfB1 ALA 347 HB3 -0.03 -0.00 0.04 -0.04 1.41 1.38 1jkfB1 SER 348 H -0.01 0.22 0.17 -0.55 8.46 8.29 1jkfB1 SER 348 HA -0.01 0.36 1.42 -0.75 4.49 5.51 1jkfB1 SER 348 HB2 -0.01 0.01 0.07 -0.04 3.95 3.99 1jkfB1 SER 348 HB3 0.02 -0.00 -0.10 -0.04 3.93 3.81 1jkfB1 TYR 349 H 0.13 0.66 0.34 -0.55 8.29 8.88 1jkfB1 TYR 349 HA -0.00 0.07 0.37 -0.75 4.56 4.25 1jkfB1 TYR 349 HB2 -0.01 0.10 0.49 -0.04 3.06 3.60 1jkfB1 TYR 349 HB3 -0.00 -1.39 0.47 -0.04 2.98 2.02 1jkfB1 TYR 349 HD2 -0.01 0.05 -0.17 -0.04 7.15 6.98 1jkfB1 TYR 349 HE2 0.01 0.01 -0.13 -0.04 6.85 6.70 1jkfB1 ASN 350 H 0.34 -0.18 0.24 -0.55 8.53 8.39 1jkfB1 ASN 350 HA 0.13 -0.07 0.52 -0.75 4.76 4.58 1jkfB1 ASN 350 HB2 0.07 0.02 -0.37 -0.04 2.88 2.55 1jkfB1 ASN 350 HB3 0.05 0.10 0.28 -0.04 2.79 3.18 1jkfB1 ASN 350 HD21 0.03 -0.07 -0.03 -0.04 7.03 6.93 1jkfB1 ASN 350 HD22 0.05 -0.07 -0.05 -0.04 7.74 7.62 1jkfB1 HIS 351 H 0.15 0.26 0.11 -0.55 8.41 8.39 1jkfB1 HIS 351 HA 0.01 0.22 0.60 -0.75 4.63 4.70 1jkfB1 HIS 351 HB2 0.07 0.15 0.05 -0.04 3.26 3.49 1jkfB1 HIS 351 HB3 0.04 -0.51 0.39 -0.04 3.20 3.08 1jkfB1 HIS 351 HD2 -0.02 0.06 0.07 -0.04 6.97 7.03 1jkfB1 HIS 351 HE1 0.01 0.16 0.15 -0.04 7.75 8.03 1jkfB1 SER 411 HA 0.04 -0.19 0.14 -0.75 4.49 3.72 1jkfB1 SER 411 HB2 0.04 0.04 -0.09 -0.04 3.95 3.90 1jkfB1 SER 411 HB3 0.04 -0.07 -0.15 -0.04 3.93 3.71 1jkfB1 LYS 412 H 0.08 0.42 -0.05 -0.55 8.42 8.32 1jkfB1 LYS 412 HA 0.56 0.17 0.47 -0.75 4.32 4.76 1jkfB1 LYS 412 HB2 0.09 -0.06 0.71 -0.04 1.87 2.57 1jkfB1 LYS 412 HB3 0.19 -0.01 0.34 -0.04 1.79 2.27 1jkfB1 LYS 412 HG2 0.16 0.38 0.58 -0.04 1.46 2.54 1jkfB1 LYS 412 HG3 0.03 -0.07 -0.84 -0.04 1.46 0.54 1jkfB1 LYS 412 HD2 -0.57 -0.27 0.18 -0.04 1.69 0.99 1jkfB1 LYS 412 HD3 -0.30 0.09 0.07 -0.04 1.68 1.50 1jkfB1 LYS 412 HE2 -0.07 0.01 -0.03 -0.04 2.99 2.86 1jkfB1 LYS 412 HE3 -0.03 0.14 0.03 -0.04 2.99 3.09 1jkfB1 VAL 413 H 0.24 0.10 0.19 -0.55 8.24 8.23 1jkfB1 VAL 413 HA -0.04 0.45 1.31 -0.75 4.13 5.10 1jkfB1 VAL 413 HB -0.19 0.05 0.01 -0.04 2.12 1.94 1jkfB1 VAL 413 HG13 -0.08 0.00 -0.22 -0.04 0.97 0.63 1jkfB1 VAL 413 HG23 0.08 -0.02 -0.13 -0.04 0.95 0.83 1jkfB1 ALA 414 H -0.19 0.71 0.42 -0.55 8.40 8.80 1jkfB1 ALA 414 HA 0.12 -0.11 1.01 -0.75 4.34 4.62 1jkfB1 ALA 414 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37 1jkfB1 MET 415 H -0.10 0.00 0.31 -0.55 8.47 8.14 1jkfB1 MET 415 HA -0.31 0.51 1.02 -0.75 4.52 4.98 1jkfB1 MET 415 HB2 -2.87 -0.08 -0.00 -0.04 2.15 -0.84 1jkfB1 MET 415 HB3 -0.50 0.03 -0.07 -0.04 2.03 1.44 1jkfB1 MET 415 HG2 -0.51 0.03 0.03 -0.04 2.63 2.14 1jkfB1 MET 415 HG3 -0.62 0.00 -0.07 -0.04 2.56 1.83 1jkfB1 MET 415 HE3 -0.01 0.00 -0.11 -0.04 2.10 1.95 1jkfB1 ASP 416 H -0.09 0.48 0.29 -0.55 8.40 8.54 1jkfB1 ASP 416 HA -0.15 0.53 1.16 -0.75 4.63 5.42 1jkfB1 ASP 416 HB2 0.12 -0.05 0.13 -0.04 2.71 2.87 1jkfB1 ASP 416 HB3 -0.28 0.03 -0.00 -0.04 2.70 2.40 1jkfB1 GLU 417 H -0.19 0.49 0.34 -0.55 8.60 8.70 1jkfB1 GLU 417 HA 0.01 0.29 1.09 -0.75 4.29 4.93 1jkfB1 GLU 417 HB2 -0.05 -0.05 0.18 -0.04 2.09 2.13 1jkfB1 GLU 417 HB3 -0.01 0.04 -0.04 -0.04 1.99 1.93 1jkfB1 GLU 417 HG2 -0.01 -0.06 -0.15 -0.04 2.34 2.07 1jkfB1 GLU 417 HG3 -0.00 0.00 -0.05 -0.04 2.34 2.25 1jkfB1 TYR 418 H 0.23 0.62 0.33 -0.55 8.29 8.92 1jkfB1 TYR 418 HA 0.08 0.36 1.25 -0.75 4.56 5.50 1jkfB1 TYR 418 HB2 0.07 -0.07 0.16 -0.04 3.06 3.18 1jkfB1 TYR 418 HB3 0.06 0.03 -0.03 -0.04 2.98 3.01 1jkfB1 TYR 418 HD2 0.04 0.08 -0.11 -0.04 7.15 7.12 1jkfB1 TYR 418 HE2 0.02 -0.00 -0.09 -0.04 6.85 6.74 1jkfB1 TYR 419 H 0.23 0.76 0.35 -0.55 8.29 9.08 1jkfB1 TYR 419 HA 0.10 0.30 1.02 -0.75 4.56 5.23 1jkfB1 TYR 419 HB2 0.05 -0.03 0.01 -0.04 3.06 3.06 1jkfB1 TYR 419 HB3 0.07 -0.08 0.22 -0.04 2.98 3.14 1jkfB1 TYR 419 HD2 0.08 0.03 -0.02 -0.04 7.15 7.21 1jkfB1 TYR 419 HE2 0.02 -0.01 -0.12 -0.04 6.85 6.70 1jkfB1 SER 420 H -0.03 0.55 0.25 -0.55 8.46 8.69 1jkfB1 SER 420 HA -0.06 0.06 0.98 -0.75 4.49 4.72 1jkfB1 SER 420 HB2 -0.04 0.04 -0.55 -0.04 3.95 3.35 1jkfB1 SER 420 HB3 0.04 -0.06 -0.21 -0.04 3.93 3.66 1jkfB1 GLU 421 H -0.15 0.50 0.15 -0.55 8.60 8.55 1jkfB1 GLU 421 HA -0.54 0.08 0.67 -0.75 4.29 3.74 1jkfB1 GLU 421 HB2 -0.16 0.06 0.20 -0.04 2.09 2.15 1jkfB1 GLU 421 HB3 -0.22 0.11 0.03 -0.04 1.99 1.88 1jkfB1 GLU 421 HG2 -0.74 0.04 0.02 -0.04 2.34 1.62 1jkfB1 GLU 421 HG3 -0.18 -0.04 0.02 -0.04 2.34 2.10 1jkfB1 LEU 422 H -0.34 0.72 0.18 -0.55 8.37 8.39 1jkfB1 LEU 422 HA -0.10 0.18 0.73 -0.75 4.35 4.40 1jkfB1 LEU 422 HB2 -0.10 -0.06 -0.44 -0.04 1.64 1.00 1jkfB1 LEU 422 HB3 -0.06 -0.16 0.09 -0.04 1.64 1.46 1jkfB1 LEU 422 HG -0.06 -0.07 -0.43 -0.04 1.64 1.03 1jkfB1 LEU 422 HD13 -0.01 -0.00 -0.11 -0.04 0.93 0.76 1jkfB1 LEU 422 HD23 -0.06 0.02 -0.22 -0.04 0.89 0.60 1jkfB1 MET 423 H -0.05 0.14 0.09 -0.55 8.47 8.10 1jkfB1 MET 423 HA -0.05 0.14 0.72 -0.75 4.52 4.57 1jkfB1 MET 423 HB2 -0.03 0.04 0.08 -0.04 2.15 2.20 1jkfB1 MET 423 HB3 -0.03 0.02 0.12 -0.04 2.03 2.10 1jkfB1 MET 423 HG2 -0.02 -0.03 -0.01 -0.04 2.63 2.53 1jkfB1 MET 423 HG3 -0.02 0.02 -0.34 -0.04 2.56 2.18 1jkfB1 MET 423 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.03 1jkfB1 LEU 424 H -0.03 0.17 0.20 -0.55 8.37 8.16 1jkfB1 LEU 424 HA -0.01 0.04 0.37 -0.75 4.35 3.98 1jkfB1 LEU 424 HB2 -0.01 0.21 0.01 -0.04 1.64 1.80 1jkfB1 LEU 424 HB3 -0.00 0.01 0.19 -0.04 1.64 1.80 1jkfB1 LEU 424 HG -0.01 -0.09 -0.20 -0.04 1.64 1.30 1jkfB1 LEU 424 HD13 -0.00 0.01 -0.03 -0.04 0.93 0.87 1jkfB1 LEU 424 HD23 -0.01 0.01 0.04 -0.04 0.89 0.89 1jkfB1 GLY 425 H -0.04 0.14 -0.04 -0.55 8.43 7.95 1jkfB1 GLY 425 HA2 0.03 0.01 0.29 -0.51 4.01 3.82 1jkfB1 GLY 425 HA3 0.04 0.09 0.47 -0.51 4.01 4.10 1jkfB1 GLY 426 H -0.03 0.15 -0.84 -0.55 8.43 7.16 1jkfB1 GLY 426 HA2 0.09 0.11 0.52 -0.51 4.01 4.22 1jkfB1 GLY 426 HA3 0.00 0.06 0.19 -0.51 4.01 3.75 1jkfB1 HIS 427 H 0.13 0.24 0.20 -0.55 8.41 8.44 1jkfB1 HIS 427 HA -0.15 0.15 0.83 -0.75 4.63 4.70 1jkfB1 HIS 427 HB2 0.06 -0.02 -0.00 -0.04 3.26 3.25 1jkfB1 HIS 427 HB3 -0.33 0.01 -0.02 -0.04 3.20 2.82 1jkfB1 HIS 427 HD2 -1.10 -0.04 -0.14 -0.04 6.97 5.64 1jkfB1 HIS 427 HE1 -0.01 -0.02 -0.09 -0.04 7.75 7.58 1jkfB1 ASN 428 H -0.07 0.53 0.27 -0.55 8.53 8.72 1jkfB1 ASN 428 HA 0.09 0.15 0.89 -0.75 4.76 5.14 1jkfB1 ASN 428 HB2 0.03 0.04 -0.05 -0.04 2.88 2.86 1jkfB1 ASN 428 HB3 -0.00 0.03 -0.03 -0.04 2.79 2.75 1jkfB1 ASN 428 HD21 0.07 -0.01 -0.15 -0.04 7.03 6.90 1jkfB1 ASN 428 HD22 0.06 0.01 -0.01 -0.04 7.74 7.76 1jkfB1 ARG 429 H 0.13 0.22 0.14 -0.55 8.46 8.40 1jkfB1 ARG 429 HA 0.25 0.39 1.11 -0.75 4.34 5.33 1jkfB1 ARG 429 HB2 0.22 -0.04 -0.05 -0.04 1.90 1.99 1jkfB1 ARG 429 HB3 0.11 -0.02 0.09 -0.04 1.80 1.94 1jkfB1 ARG 429 HG2 0.11 0.03 -0.08 -0.04 1.67 1.69 1jkfB1 ARG 429 HG3 0.21 0.00 -0.01 -0.04 1.67 1.83 1jkfB1 ARG 429 HD2 0.03 -0.01 -0.07 -0.04 3.22 3.12 1jkfB1 ARG 429 HD3 -0.03 -0.02 -0.08 -0.04 3.22 3.04 1jkfB1 ILE 430 H 0.19 0.53 0.31 -0.55 8.25 8.73 1jkfB1 ILE 430 HA 0.09 0.18 0.92 -0.75 4.18 4.62 1jkfB1 ILE 430 HB 0.19 -0.06 0.04 -0.04 1.89 2.01 1jkfB1 ILE 430 HG12 0.12 -0.03 -0.14 -0.04 1.49 1.40 1jkfB1 ILE 430 HG13 0.05 0.01 -0.06 -0.04 1.21 1.18 1jkfB1 ILE 430 HG23 0.04 0.01 -0.04 -0.04 0.93 0.90 1jkfB1 ILE 430 HD13 0.07 0.03 -0.12 -0.04 0.88 0.82 1jkfB1 SER 431 H 0.07 0.24 0.15 -0.55 8.46 8.37 1jkfB1 SER 431 HA 0.08 0.28 1.09 -0.75 4.49 5.19 1jkfB1 SER 431 HB2 0.03 -0.00 0.13 -0.04 3.95 4.07 1jkfB1 SER 431 HB3 0.02 -0.01 -0.03 -0.04 3.93 3.87 1jkfB1 ILE 432 H 0.08 0.62 0.28 -0.55 8.25 8.68 1jkfB1 ILE 432 HA 0.04 0.24 1.11 -0.75 4.18 4.81 1jkfB1 ILE 432 HB 0.10 -0.08 0.16 -0.04 1.89 2.02 1jkfB1 ILE 432 HG12 0.16 -0.04 -0.20 -0.04 1.49 1.36 1jkfB1 ILE 432 HG13 0.10 0.01 -0.06 -0.04 1.21 1.22 1jkfB1 ILE 432 HG23 0.02 0.01 -0.17 -0.04 0.93 0.74 1jkfB1 ILE 432 HD13 0.01 0.05 -0.08 -0.04 0.88 0.81 1jkfB1 HIS 433 H 0.08 0.27 0.15 -0.55 8.41 8.37 1jkfB1 HIS 433 HA -0.17 0.22 1.02 -0.75 4.63 4.95 1jkfB1 HIS 433 HB2 -0.09 -0.02 -0.00 -0.04 3.26 3.10 1jkfB1 HIS 433 HB3 -0.05 0.01 0.13 -0.04 3.20 3.25 1jkfB1 HIS 433 HD2 -0.03 -0.02 -0.26 -0.04 6.97 6.62 1jkfB1 HIS 433 HE1 0.04 -0.01 -0.09 -0.04 7.75 7.64 1jkfB1 ASN 434 H -0.38 0.71 0.37 -0.55 8.53 8.68 1jkfB1 ASN 434 HA -0.04 0.19 0.99 -0.75 4.76 5.15 1jkfB1 ASN 434 HB2 -0.05 0.00 -0.21 -0.04 2.88 2.58 1jkfB1 ASN 434 HB3 -0.08 -0.13 0.05 -0.04 2.79 2.59 1jkfB1 ASN 434 HD21 -0.00 0.04 -0.04 -0.04 7.03 7.00 1jkfB1 ASN 434 HD22 -0.01 -0.06 0.18 -0.04 7.74 7.81 1jkfB1 VAL 435 H -0.01 0.27 0.18 -0.55 8.24 8.12 1jkfB1 VAL 435 HA -0.03 0.35 1.08 -0.75 4.13 4.77 1jkfB1 VAL 435 HB 0.05 -0.00 0.02 -0.04 2.12 2.15 1jkfB1 VAL 435 HG13 0.03 0.01 -0.20 -0.04 0.97 0.77 1jkfB1 VAL 435 HG23 0.00 -0.02 -0.27 -0.04 0.95 0.61 1jkfB1 CYS 436 H 0.02 0.49 0.26 -0.55 8.50 8.73 1jkfB1 CYS 436 HA 0.03 0.06 0.37 -0.75 4.58 4.29 1jkfB1 CYS 436 HB2 0.03 0.02 0.09 -0.04 2.97 3.06 1jkfB1 CYS 436 HB3 0.02 0.33 0.18 -0.04 2.97 3.47 1jkfB1 GLU 437 H 0.03 0.24 0.19 -0.55 8.60 8.51 1jkfB1 GLU 437 HA 0.03 0.10 0.71 -0.75 4.29 4.38 1jkfB1 GLU 437 HB2 0.02 0.28 0.20 -0.04 2.09 2.54 1jkfB1 GLU 437 HB3 0.01 0.03 0.27 -0.04 1.99 2.26 1jkfB1 GLU 437 HG2 -0.00 0.14 0.03 -0.04 2.34 2.46 1jkfB1 GLU 437 HG3 0.01 -0.48 -0.17 -0.04 2.34 1.65 1jkfB1 ASP 438 H 0.03 0.23 0.18 -0.55 8.40 8.29 1jkfB1 ASP 438 HA 0.03 0.20 0.42 -0.75 4.63 4.53 1jkfB1 ASP 438 HB2 0.03 -0.03 0.17 -0.04 2.71 2.84 1jkfB1 ASP 438 HB3 0.03 0.07 0.06 -0.04 2.70 2.82 1jkfB1 SER 439 H 0.01 0.18 -0.40 -0.55 8.46 7.71 1jkfB1 SER 439 HA 0.02 0.11 0.56 -0.75 4.49 4.42 1jkfB1 SER 439 HB2 -0.00 0.06 -0.02 -0.04 3.95 3.95 1jkfB1 SER 439 HB3 -0.00 0.07 -0.10 -0.04 3.93 3.85 1jkfB1 LEU 440 H 0.02 0.34 -0.16 -0.55 8.37 8.01 1jkfB1 LEU 440 HA 0.02 0.12 0.45 -0.75 4.35 4.19 1jkfB1 LEU 440 HB2 0.03 0.12 0.05 -0.04 1.64 1.80 1jkfB1 LEU 440 HB3 0.03 0.06 0.11 -0.04 1.64 1.80 1jkfB1 LEU 440 HG 0.00 -0.10 0.02 -0.04 1.64 1.52 1jkfB1 LEU 440 HD13 0.01 0.02 0.05 -0.04 0.93 0.97 1jkfB1 LEU 440 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.80 1jkfB1 LEU 441 H 0.03 -0.09 -1.03 -0.55 8.37 6.74 1jkfB1 LEU 441 HA 0.06 0.23 0.79 -0.75 4.35 4.68 1jkfB1 LEU 441 HB2 0.04 -0.11 -0.00 -0.04 1.64 1.52 1jkfB1 LEU 441 HB3 0.05 0.06 0.00 -0.04 1.64 1.70 1jkfB1 LEU 441 HG 0.05 0.03 -0.00 -0.04 1.64 1.68 1jkfB1 LEU 441 HD13 0.05 0.03 -0.07 -0.04 0.93 0.91 1jkfB1 LEU 441 HD23 0.03 -0.04 -0.02 -0.04 0.89 0.82 1jkfB1 ALA 442 H 0.04 0.45 0.21 -0.55 8.40 8.55 1jkfB1 ALA 442 HA 0.06 0.14 0.45 -0.75 4.34 4.24 1jkfB1 ALA 442 HB3 0.03 -0.02 0.15 -0.04 1.41 1.53 1jkfB1 THR 443 H 0.03 0.55 -0.16 -0.55 8.28 8.15 1jkfB1 THR 443 HA 0.02 -0.00 0.37 -0.75 4.39 4.02 1jkfB1 THR 443 HB 0.03 0.12 0.06 -0.04 4.32 4.48 1jkfB1 THR 443 HG23 0.03 0.01 -0.27 -0.04 1.22 0.95 1jkfB1 PRO 444 HA 0.04 0.00 0.33 -0.51 4.44 4.30 1jkfB1 PRO 444 HB2 0.07 0.06 -0.66 -0.04 2.28 1.71 1jkfB1 PRO 444 HB3 0.10 0.12 -0.15 -0.04 2.02 2.05 1jkfB1 PRO 444 HG2 0.08 0.18 -0.04 -0.04 2.03 2.21 1jkfB1 PRO 444 HG3 0.08 0.17 0.06 -0.04 2.03 2.30 1jkfB1 PRO 444 HD2 0.05 -0.17 -0.79 -0.04 3.68 2.73 1jkfB1 PRO 444 HD3 0.05 0.14 -0.11 -0.04 3.65 3.69 1jkfB1 LEU 445 H 0.05 0.32 -0.66 -0.55 8.37 7.53 1jkfB1 LEU 445 HA -0.02 -0.04 0.47 -0.75 4.35 4.00 1jkfB1 LEU 445 HB2 0.16 0.07 0.08 -0.04 1.64 1.92 1jkfB1 LEU 445 HB3 0.08 0.20 0.11 -0.04 1.64 1.99 1jkfB1 LEU 445 HG 0.45 -0.12 0.04 -0.04 1.64 1.97 1jkfB1 LEU 445 HD13 0.21 -0.00 -0.04 -0.04 0.93 1.06 1jkfB1 LEU 445 HD23 0.13 0.03 -0.19 -0.04 0.89 0.82 1jkfB1 ILE 446 H -0.00 0.44 -0.14 -0.55 8.25 8.00 1jkfB1 ILE 446 HA -0.04 0.03 0.42 -0.75 4.18 3.83 1jkfB1 ILE 446 HB 0.01 0.12 0.19 -0.04 1.89 2.17 1jkfB1 ILE 446 HG12 0.01 -0.02 -0.02 -0.04 1.49 1.43 1jkfB1 ILE 446 HG13 0.02 0.25 0.06 -0.04 1.21 1.50 1jkfB1 ILE 446 HG23 0.03 -0.02 -0.19 -0.04 0.93 0.70 1jkfB1 ILE 446 HD13 0.01 -0.04 -0.08 -0.04 0.88 0.72 1jkfB1 ILE 447 H -0.04 0.41 -0.18 -0.55 8.25 7.89 1jkfB1 ILE 447 HA 0.06 0.06 0.30 -0.75 4.18 3.85 1jkfB1 ILE 447 HB -0.10 0.10 0.19 -0.04 1.89 2.04 1jkfB1 ILE 447 HG12 -0.10 0.02 -0.03 -0.04 1.49 1.34 1jkfB1 ILE 447 HG13 -0.01 0.07 -0.03 -0.04 1.21 1.20 1jkfB1 ILE 447 HG23 -0.27 -0.00 -0.14 -0.04 0.93 0.47 1jkfB1 ILE 447 HD13 -0.01 -0.00 -0.05 -0.04 0.88 0.77 1jkfB1 ASP 448 H -0.21 0.54 -0.02 -0.55 8.40 8.17 1jkfB1 ASP 448 HA -0.32 -0.06 0.31 -0.75 4.63 3.81 1jkfB1 ASP 448 HB2 -0.69 0.20 0.19 -0.04 2.71 2.37 1jkfB1 ASP 448 HB3 -1.21 0.00 -0.01 -0.04 2.70 1.44 1jkfB1 LEU 449 H -0.54 0.58 -0.37 -0.55 8.37 7.49 1jkfB1 LEU 449 HA -0.54 -0.08 0.33 -0.75 4.35 3.31 1jkfB1 LEU 449 HB2 -0.22 0.25 0.19 -0.04 1.64 1.81 1jkfB1 LEU 449 HB3 -0.10 0.06 0.04 -0.04 1.64 1.60 1jkfB1 LEU 449 HG 0.03 -0.05 -0.10 -0.04 1.64 1.48 1jkfB1 LEU 449 HD13 0.14 -0.02 0.01 -0.04 0.93 1.02 1jkfB1 LEU 449 HD23 0.09 0.01 -0.11 -0.04 0.89 0.83 1jkfB1 LEU 450 H -0.08 0.63 -0.09 -0.55 8.37 8.27 1jkfB1 LEU 450 HA -0.02 -0.04 0.30 -0.75 4.35 3.84 1jkfB1 LEU 450 HB2 0.18 0.07 0.13 -0.04 1.64 1.97 1jkfB1 LEU 450 HB3 -0.07 -0.03 -0.08 -0.04 1.64 1.42 1jkfB1 LEU 450 HG 0.02 0.30 0.06 -0.04 1.64 1.98 1jkfB1 LEU 450 HD13 0.12 -0.04 -0.13 -0.04 0.93 0.83 1jkfB1 LEU 450 HD23 -0.02 -0.03 -0.15 -0.04 0.89 0.65 1jkfB1 VAL 451 H 0.02 0.49 -0.08 -0.55 8.24 8.12 1jkfB1 VAL 451 HA 0.10 0.07 0.41 -0.75 4.13 3.96 1jkfB1 VAL 451 HB -0.06 -0.04 0.06 -0.04 2.12 2.03 1jkfB1 VAL 451 HG13 0.05 -0.01 -0.21 -0.04 0.97 0.75 1jkfB1 VAL 451 HG23 0.07 0.06 -0.09 -0.04 0.95 0.95 1jkfB1 MET 452 H -0.13 0.71 -0.10 -0.55 8.47 8.41 1jkfB1 MET 452 HA 0.06 0.03 0.44 -0.75 4.52 4.29 1jkfB1 MET 452 HB2 -0.24 0.20 0.09 -0.04 2.15 2.16 1jkfB1 MET 452 HB3 0.09 -0.08 -0.08 -0.04 2.03 1.93 1jkfB1 MET 452 HG2 -0.09 -0.02 -0.02 -0.04 2.63 2.46 1jkfB1 MET 452 HG3 0.27 -0.07 -0.07 -0.04 2.56 2.65 1jkfB1 MET 452 HE3 0.23 -0.00 -0.12 -0.04 2.10 2.16 1jkfB1 THR 453 H 0.02 0.62 -0.05 -0.55 8.28 8.31 1jkfB1 THR 453 HA 0.09 -0.00 0.47 -0.75 4.39 4.19 1jkfB1 THR 453 HB 0.08 -0.10 0.03 -0.04 4.32 4.29 1jkfB1 THR 453 HG23 0.03 -0.03 0.01 -0.04 1.22 1.20 1jkfB1 GLU 454 H 0.09 0.31 -0.54 -0.55 8.60 7.91 1jkfB1 GLU 454 HA 0.10 0.07 0.47 -0.75 4.29 4.18 1jkfB1 GLU 454 HB2 0.03 0.14 0.12 -0.04 2.09 2.34 1jkfB1 GLU 454 HB3 0.10 0.10 0.20 -0.04 1.99 2.34 1jkfB1 GLU 454 HG2 0.02 -0.03 0.01 -0.04 2.34 2.31 1jkfB1 GLU 454 HG3 0.02 -0.04 -0.02 -0.04 2.34 2.25 1jkfB1 PHE 455 H 0.24 0.45 0.04 -0.55 8.34 8.53 1jkfB1 PHE 455 HA 0.03 0.10 0.38 -0.75 4.62 4.39 1jkfB1 PHE 455 HB2 0.03 0.02 0.12 -0.04 3.15 3.27 1jkfB1 PHE 455 HB3 0.05 0.05 0.17 -0.04 3.06 3.29 1jkfB1 PHE 455 HD2 0.05 0.04 -0.20 -0.04 7.28 7.13 1jkfB1 PHE 455 HE2 -0.09 -0.02 -0.12 -0.04 7.38 7.10 1jkfB1 PHE 455 HZ -0.17 -0.01 -0.07 -0.04 7.32 7.02 1jkfB1 CYS 456 H 0.30 0.58 -0.14 -0.55 8.50 8.70 1jkfB1 CYS 456 HA 0.27 0.00 0.28 -0.75 4.58 4.38 1jkfB1 CYS 456 HB2 0.09 0.06 0.06 -0.04 2.97 3.14 1jkfB1 CYS 456 HB3 0.08 -0.04 0.05 -0.04 2.97 3.02 1jkfB1 THR 457 H 0.18 0.46 -0.99 -0.55 8.28 7.37 1jkfB1 THR 457 HA 0.60 0.04 0.69 -0.75 4.39 4.97 1jkfB1 THR 457 HB 0.26 0.19 0.22 -0.04 4.32 4.95 1jkfB1 THR 457 HG23 0.06 0.05 0.00 -0.04 1.22 1.30 1jkfB1 ARG 458 H -0.04 0.69 -0.07 -0.55 8.46 8.48 1jkfB1 ARG 458 HA -0.05 0.10 0.89 -0.75 4.34 4.52 1jkfB1 ARG 458 HB2 -0.21 0.09 0.18 -0.04 1.90 1.92 1jkfB1 ARG 458 HB3 -0.14 0.01 0.31 -0.04 1.80 1.94 1jkfB1 ARG 458 HG2 -0.05 -0.07 0.06 -0.04 1.67 1.57 1jkfB1 ARG 458 HG3 -0.03 -0.00 -0.10 -0.04 1.67 1.49 1jkfB1 ARG 458 HD2 -0.08 0.15 -0.08 -0.04 3.22 3.17 1jkfB1 ARG 458 HD3 -0.04 0.06 0.09 -0.04 3.22 3.30 1jkfB1 VAL 459 H -0.03 0.28 -0.42 -0.55 8.24 7.51 1jkfB1 VAL 459 HA -0.06 0.36 1.13 -0.75 4.13 4.81 1jkfB1 VAL 459 HB -0.20 0.02 0.05 -0.04 2.12 1.95 1jkfB1 VAL 459 HG13 -0.02 -0.03 -0.24 -0.04 0.97 0.63 1jkfB1 VAL 459 HG23 -0.18 0.00 -0.17 -0.04 0.95 0.56 1jkfB1 SER 460 H 0.07 0.50 0.31 -0.55 8.46 8.80 1jkfB1 SER 460 HA 0.16 0.25 0.96 -0.75 4.49 5.11 1jkfB1 SER 460 HB2 0.25 -0.14 -0.06 -0.04 3.95 3.96 1jkfB1 SER 460 HB3 0.09 0.01 -0.22 -0.04 3.93 3.77 1jkfB1 TYR 461 H 0.27 0.84 0.40 -0.55 8.29 9.25 1jkfB1 TYR 461 HA 0.18 0.20 1.17 -0.75 4.56 5.35 1jkfB1 TYR 461 HB2 -0.15 -0.06 0.02 -0.04 3.06 2.83 1jkfB1 TYR 461 HB3 0.56 0.04 -0.07 -0.04 2.98 3.47 1jkfB1 TYR 461 HD2 0.32 0.03 -0.22 -0.04 7.15 7.23 1jkfB1 TYR 461 HE2 0.25 0.15 -0.13 -0.04 6.85 7.07 1jkfB1 LYS 462 H -0.09 0.39 0.32 -0.55 8.42 8.49 1jkfB1 LYS 462 HA -0.32 0.17 0.96 -0.75 4.32 4.37 1jkfB1 LYS 462 HB2 -1.02 0.02 -0.04 -0.04 1.87 0.79 1jkfB1 LYS 462 HB3 -0.35 -0.14 0.30 -0.04 1.79 1.56 1jkfB1 LYS 462 HG2 -0.34 -0.01 -0.18 -0.04 1.46 0.89 1jkfB1 LYS 462 HG3 -0.61 0.05 -0.12 -0.04 1.46 0.74 1jkfB1 LYS 462 HD2 -1.62 0.01 -0.05 -0.04 1.69 -0.01 1jkfB1 LYS 462 HD3 -0.39 -0.01 -0.03 -0.04 1.68 1.21 1jkfB1 LYS 462 HE2 -0.22 0.09 0.06 -0.04 2.99 2.88 1jkfB1 LYS 462 HE3 -0.37 -0.30 0.07 -0.04 2.99 2.35 1jkfB1 LYS 463 H -0.11 0.23 0.12 -0.55 8.42 8.11 1jkfB1 LYS 463 HA -0.38 0.15 0.66 -0.75 4.32 3.99 1jkfB1 LYS 463 HB2 0.13 0.02 0.09 -0.04 1.87 2.06 1jkfB1 LYS 463 HB3 -0.06 -0.02 0.17 -0.04 1.79 1.85 1jkfB1 LYS 463 HG2 -0.16 -0.02 -0.16 -0.04 1.46 1.08 1jkfB1 LYS 463 HG3 -0.36 0.04 -0.02 -0.04 1.46 1.07 1jkfB1 LYS 463 HD2 0.16 0.01 -0.02 -0.04 1.69 1.80 1jkfB1 LYS 463 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 1jkfB1 LYS 463 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1jkfB1 LYS 463 HE3 0.06 0.02 -0.05 -0.04 2.99 2.98 1jkfB1 VAL 464 H -0.30 0.79 0.46 -0.55 8.24 8.64 1jkfB1 VAL 464 HA -0.12 -0.02 0.90 -0.75 4.13 4.13 1jkfB1 VAL 464 HB -0.12 0.11 -0.13 -0.04 2.12 1.94 1jkfB1 VAL 464 HG13 -0.06 -0.04 -0.30 -0.04 0.97 0.52 1jkfB1 VAL 464 HG23 -0.11 -0.02 -0.16 -0.04 0.95 0.62 1jkfB1 ASP 465 H -0.08 -0.05 0.11 -0.55 8.40 7.84 1jkfB1 ASP 465 HA -0.07 0.25 0.86 -0.75 4.63 4.93 1jkfB1 ASP 465 HB2 -0.06 0.11 0.02 -0.04 2.71 2.73 1jkfB1 ASP 465 HB3 -0.04 -0.18 0.28 -0.04 2.70 2.71 1jkfB1 PRO 466 HA -0.03 0.07 0.20 -0.51 4.44 4.17 1jkfB1 PRO 466 HB2 -0.02 0.02 -0.06 -0.04 2.28 2.17 1jkfB1 PRO 466 HB3 -0.02 0.06 0.01 -0.04 2.02 2.03 1jkfB1 PRO 466 HG2 -0.03 0.03 0.02 -0.04 2.03 2.01 1jkfB1 PRO 466 HG3 -0.03 0.05 0.02 -0.04 2.03 2.02 1jkfB1 PRO 466 HD2 -0.05 0.11 0.14 -0.04 3.68 3.84 1jkfB1 PRO 466 HD3 -0.07 0.52 -0.12 -0.04 3.65 3.95 1jkfB1 VAL 467 H -0.03 0.23 -0.18 -0.55 8.24 7.72 1jkfB1 VAL 467 HA -0.02 0.22 0.92 -0.75 4.13 4.50 1jkfB1 VAL 467 HB -0.01 0.00 0.18 -0.04 2.12 2.25 1jkfB1 VAL 467 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 1jkfB1 VAL 467 HG23 -0.02 -0.02 -0.07 -0.04 0.95 0.80 1jkfB1 LYS 468 H -0.03 0.31 -0.29 -0.55 8.42 7.86 1jkfB1 LYS 468 HA -0.02 0.07 0.47 -0.75 4.32 4.09 1jkfB1 LYS 468 HB2 -0.03 -0.23 0.24 -0.04 1.87 1.81 1jkfB1 LYS 468 HB3 -0.02 0.06 0.10 -0.04 1.79 1.88 1jkfB1 LYS 468 HG2 -0.02 0.02 0.13 -0.04 1.46 1.56 1jkfB1 LYS 468 HG3 -0.02 0.04 -0.35 -0.04 1.46 1.09 1jkfB1 LYS 468 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.62 1jkfB1 LYS 468 HD3 -0.02 0.00 0.04 -0.04 1.68 1.66 1jkfB1 LYS 468 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 1jkfB1 LYS 468 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1jkfB1 GLU 469 H -0.04 0.23 0.23 -0.55 8.60 8.47 1jkfB1 GLU 469 HA -0.06 -0.95 0.36 -0.75 4.29 2.88 1jkfB1 GLU 469 HB2 -0.04 0.39 0.41 -0.04 2.09 2.81 1jkfB1 GLU 469 HB3 -0.07 -0.19 0.14 -0.04 1.99 1.83 1jkfB1 GLU 469 HG2 -0.05 -0.17 -0.40 -0.04 2.34 1.67 1jkfB1 GLU 469 HG3 -0.04 0.15 -0.51 -0.04 2.34 1.90 1jkfB1 ASP 470 H -0.09 0.20 0.05 -0.55 8.40 8.01 1jkfB1 ASP 470 HA -0.06 0.13 0.67 -0.75 4.63 4.62 1jkfB1 ASP 470 HB2 -0.11 0.39 0.18 -0.04 2.71 3.12 1jkfB1 ASP 470 HB3 -0.13 -0.08 0.08 -0.04 2.70 2.53 1jkfB1 ALA 471 H -0.04 0.19 -0.13 -0.55 8.40 7.88 1jkfB1 ALA 471 HA -0.03 0.01 0.23 -0.75 4.34 3.79 1jkfB1 ALA 471 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 1jkfB1 GLY 472 H -0.07 0.43 0.55 -0.55 8.43 8.80 1jkfB1 GLY 472 HA2 -0.07 -0.11 0.41 -0.51 4.01 3.72 1jkfB1 GLY 472 HA3 0.02 -0.00 0.30 -0.51 4.01 3.82 1jkfB1 LYS 473 H -0.10 0.02 -0.02 -0.55 8.42 7.76 1jkfB1 LYS 473 HA 0.15 -0.05 0.34 -0.75 4.32 4.00 1jkfB1 LYS 473 HB2 0.00 0.55 0.67 -0.04 1.87 3.05 1jkfB1 LYS 473 HB3 -0.02 -0.05 0.14 -0.04 1.79 1.82 1jkfB1 LYS 473 HG2 0.04 -0.02 0.08 -0.04 1.46 1.51 1jkfB1 LYS 473 HG3 0.01 -0.05 0.06 -0.04 1.46 1.44 1jkfB1 LYS 473 HD2 0.03 -0.05 0.01 -0.04 1.69 1.64 1jkfB1 LYS 473 HD3 0.05 0.30 -0.14 -0.04 1.68 1.85 1jkfB1 LYS 473 HE2 0.21 -0.20 0.15 -0.04 2.99 3.10 1jkfB1 LYS 473 HE3 0.08 -0.03 0.02 -0.04 2.99 3.02 1jkfB1 PHE 474 H 0.68 0.05 0.11 -0.55 8.34 8.62 1jkfB1 PHE 474 HA -0.12 0.13 0.43 -0.75 4.62 4.31 1jkfB1 PHE 474 HB2 -0.03 0.00 0.01 -0.04 3.15 3.09 1jkfB1 PHE 474 HB3 -0.04 0.02 -0.06 -0.04 3.06 2.94 1jkfB1 PHE 474 HD2 0.00 -0.01 -0.04 -0.04 7.28 7.20 1jkfB1 PHE 474 HE2 0.02 -0.00 -0.12 -0.04 7.38 7.23 1jkfB1 PHE 474 HZ 0.01 0.00 -0.08 -0.04 7.32 7.21 1jkfB1 GLU 475 H -0.17 0.56 0.40 -0.55 8.60 8.84 1jkfB1 GLU 475 HA -0.03 0.13 0.90 -0.75 4.29 4.53 1jkfB1 GLU 475 HB2 -1.10 -0.05 0.14 -0.04 2.09 1.03 1jkfB1 GLU 475 HB3 -0.11 0.09 0.10 -0.04 1.99 2.03 1jkfB1 GLU 475 HG2 -0.23 0.03 -0.28 -0.04 2.34 1.82 1jkfB1 GLU 475 HG3 -0.20 -0.09 0.00 -0.04 2.34 2.01 1jkfB1 ASN 476 H 0.08 0.12 0.17 -0.55 8.53 8.35 1jkfB1 ASN 476 HA 0.18 0.13 0.66 -0.75 4.76 4.97 1jkfB1 ASN 476 HB2 0.03 -0.06 0.16 -0.04 2.88 2.98 1jkfB1 ASN 476 HB3 -0.00 0.15 0.09 -0.04 2.79 2.99 1jkfB1 ASN 476 HD21 -0.10 0.01 0.09 -0.04 7.03 6.99 1jkfB1 ASN 476 HD22 -0.11 0.03 0.12 -0.04 7.74 7.73 1jkfB1 PHE 477 H 0.64 0.25 0.21 -0.55 8.34 8.89 1jkfB1 PHE 477 HA 0.34 -0.05 0.37 -0.75 4.62 4.53 1jkfB1 PHE 477 HB2 0.29 0.06 0.04 -0.04 3.15 3.49 1jkfB1 PHE 477 HB3 0.06 0.07 -0.13 -0.04 3.06 3.01 1jkfB1 PHE 477 HD2 -0.05 -0.03 0.02 -0.04 7.28 7.19 1jkfB1 PHE 477 HE2 0.15 -0.06 -0.04 -0.04 7.38 7.38 1jkfB1 PHE 477 HZ -0.24 -0.03 -0.07 -0.04 7.32 6.94 1jkfB1 TYR 478 H 0.33 0.02 0.09 -0.55 8.29 8.18 1jkfB1 TYR 478 HA 0.19 0.10 0.44 -0.75 4.56 4.54 1jkfB1 TYR 478 HB2 0.04 -0.01 0.13 -0.04 3.06 3.18 1jkfB1 TYR 478 HB3 -0.05 -0.01 0.15 -0.04 2.98 3.03 1jkfB1 TYR 478 HD2 -0.02 0.07 0.04 -0.04 7.15 7.20 1jkfB1 TYR 478 HE2 -0.02 -0.02 -0.04 -0.04 6.85 6.73 1jkfB1 PRO 479 HA 0.44 0.06 0.13 -0.51 4.44 4.56 1jkfB1 PRO 479 HB2 -0.23 -0.06 -0.12 -0.04 2.28 1.83 1jkfB1 PRO 479 HB3 -0.04 0.31 -0.22 -0.04 2.02 2.03 1jkfB1 PRO 479 HG2 -0.72 -0.12 -0.00 -0.04 2.03 1.15 1jkfB1 PRO 479 HG3 -0.07 0.02 0.07 -0.04 2.03 2.01 1jkfB1 PRO 479 HD2 0.24 -0.04 0.24 -0.04 3.68 4.08 1jkfB1 PRO 479 HD3 0.11 0.24 0.17 -0.04 3.65 4.13 1jkfB1 VAL 480 H -0.82 -0.01 -0.36 -0.55 8.24 6.50 1jkfB1 VAL 480 HA -0.18 0.31 0.60 -0.75 4.13 4.10 1jkfB1 VAL 480 HB -0.12 -0.05 0.05 -0.04 2.12 1.96 1jkfB1 VAL 480 HG13 -0.07 -0.02 -0.21 -0.04 0.97 0.63 1jkfB1 VAL 480 HG23 -0.45 0.01 -0.06 -0.04 0.95 0.41 1jkfB1 LEU 481 H -0.06 0.37 0.25 -0.55 8.37 8.38 1jkfB1 LEU 481 HA -0.20 0.19 0.47 -0.75 4.35 4.05 1jkfB1 LEU 481 HB2 0.01 -0.10 0.22 -0.04 1.64 1.73 1jkfB1 LEU 481 HB3 -0.04 -0.08 0.15 -0.04 1.64 1.63 1jkfB1 LEU 481 HG -0.64 0.14 -0.01 -0.04 1.64 1.09 1jkfB1 LEU 481 HD13 0.08 0.04 -0.10 -0.04 0.93 0.92 1jkfB1 LEU 481 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1jkfB1 THR 482 H -0.17 0.67 0.07 -0.55 8.28 8.30 1jkfB1 THR 482 HA -0.03 0.04 0.29 -0.75 4.39 3.94 1jkfB1 THR 482 HB -0.11 0.01 0.17 -0.04 4.32 4.34 1jkfB1 THR 482 HG23 -0.07 0.09 -0.03 -0.04 1.22 1.17 1jkfB1 PHE 483 H 0.02 0.15 -1.21 -0.55 8.34 6.74 1jkfB1 PHE 483 HA -0.15 0.15 0.66 -0.75 4.62 4.52 1jkfB1 PHE 483 HB2 -0.22 0.01 -0.03 -0.04 3.15 2.87 1jkfB1 PHE 483 HB3 -0.01 0.03 -0.13 -0.04 3.06 2.91 1jkfB1 PHE 483 HD2 -0.42 -0.00 0.01 -0.04 7.28 6.82 1jkfB1 PHE 483 HE2 -0.98 -0.00 -0.15 -0.04 7.38 6.20 1jkfB1 PHE 483 HZ -0.96 0.01 -0.08 -0.04 7.32 6.25 1jkfB1 LEU 484 H 0.18 0.57 0.14 -0.55 8.37 8.72 1jkfB1 LEU 484 HA 0.67 0.08 0.44 -0.75 4.35 4.78 1jkfB1 LEU 484 HB2 0.20 0.16 0.16 -0.04 1.64 2.12 1jkfB1 LEU 484 HB3 0.37 -0.05 0.14 -0.04 1.64 2.06 1jkfB1 LEU 484 HG 0.25 0.03 -0.00 -0.04 1.64 1.87 1jkfB1 LEU 484 HD13 0.19 0.01 -0.06 -0.04 0.93 1.02 1jkfB1 LEU 484 HD23 0.11 0.00 0.02 -0.04 0.89 0.98 1jkfB1 SER 485 H 0.08 0.19 -1.10 -0.55 8.46 7.08 1jkfB1 SER 485 HA 0.06 0.11 0.34 -0.75 4.49 4.25 1jkfB1 SER 485 HB2 -0.02 0.10 -0.03 -0.04 3.95 3.96 1jkfB1 SER 485 HB3 -0.01 -0.08 0.07 -0.04 3.93 3.86 1jkfB1 TYR 486 H -0.22 0.24 -0.45 -0.55 8.29 7.31 1jkfB1 TYR 486 HA -0.32 -0.01 0.39 -0.75 4.56 3.87 1jkfB1 TYR 486 HB2 -0.61 0.03 -0.11 -0.04 3.06 2.33 1jkfB1 TYR 486 HB3 -1.80 0.05 -0.05 -0.04 2.98 1.14 1jkfB1 TYR 486 HD2 -1.27 0.03 -0.25 -0.04 7.15 5.63 1jkfB1 TYR 486 HE2 -0.07 -0.01 -0.08 -0.04 6.85 6.65 1jkfB1 TRP 487 H 0.11 0.45 -0.30 -0.55 7.97 7.68 1jkfB1 TRP 487 HA 0.05 0.14 0.82 -0.75 4.62 4.88 1jkfB1 TRP 487 HB2 0.10 0.13 0.04 -0.04 3.23 3.45 1jkfB1 TRP 487 HB3 0.08 0.00 0.08 -0.04 3.23 3.35 1jkfB1 TRP 487 HD1 0.19 0.02 -0.03 -0.04 7.22 7.35 1jkfB1 TRP 487 HE1 0.07 -0.08 -0.05 -0.04 10.20 10.10 1jkfB1 TRP 487 HE3 0.09 0.09 0.04 -0.04 7.59 7.77 1jkfB1 TRP 487 HZ2 -0.33 -0.06 -0.08 -0.04 7.44 6.93 1jkfB1 TRP 487 HZ3 0.03 0.04 -0.10 -0.04 7.13 7.06 1jkfB1 TRP 487 HH2 -0.07 0.05 -0.09 -0.04 7.19 7.05 1jkfB1 LEU 488 H 0.10 0.27 -0.19 -0.55 8.37 8.00 1jkfB1 LEU 488 HA 0.11 0.00 1.05 -0.75 4.35 4.76 1jkfB1 LEU 488 HB2 0.12 -0.13 0.03 -0.04 1.64 1.61 1jkfB1 LEU 488 HB3 0.10 0.36 -0.09 -0.04 1.64 1.96 1jkfB1 LEU 488 HG 0.13 0.22 -0.21 -0.04 1.64 1.75 1jkfB1 LEU 488 HD13 0.27 0.00 -0.51 -0.04 0.93 0.64 1jkfB1 LEU 488 HD23 0.15 0.02 -0.31 -0.04 0.89 0.70 1jkfB1 LYS 489 H 0.05 -0.00 -0.18 -0.55 8.42 7.73 1jkfB1 LYS 489 HA 0.01 0.00 0.33 -0.75 4.32 3.91 1jkfB1 LYS 489 HB2 0.03 -0.13 -0.05 -0.04 1.87 1.68 1jkfB1 LYS 489 HB3 0.04 0.01 -0.06 -0.04 1.79 1.74 1jkfB1 LYS 489 HG2 0.02 -0.01 0.01 -0.04 1.46 1.44 1jkfB1 LYS 489 HG3 0.03 -0.08 -0.05 -0.04 1.46 1.32 1jkfB1 LYS 489 HD2 0.03 0.15 -0.75 -0.04 1.69 1.09 1jkfB1 LYS 489 HD3 0.03 -0.02 -0.13 -0.04 1.68 1.52 1jkfB1 LYS 489 HE2 0.04 -0.05 -0.09 -0.04 2.99 2.86 1jkfB1 LYS 489 HE3 0.05 -0.01 -0.16 -0.04 2.99 2.83 1jkfB1 ALA 490 H 0.05 0.35 -0.24 -0.55 8.40 8.02 1jkfB1 ALA 490 HA 0.04 0.18 0.84 -0.75 4.34 4.64 1jkfB1 ALA 490 HB3 0.06 -0.03 -0.02 -0.04 1.41 1.38 1jkfB1 PRO 491 HA 0.06 -0.01 0.42 -0.51 4.44 4.40 1jkfB1 PRO 491 HB2 0.03 -0.09 0.15 -0.04 2.28 2.33 1jkfB1 PRO 491 HB3 0.02 -0.02 0.13 -0.04 2.02 2.11 1jkfB1 PRO 491 HG2 0.00 -0.18 0.11 -0.04 2.03 1.92 1jkfB1 PRO 491 HG3 0.02 0.17 0.19 -0.04 2.03 2.36 1jkfB1 PRO 491 HD2 0.02 0.02 0.05 -0.04 3.68 3.73 1jkfB1 PRO 491 HD3 0.03 0.20 -0.73 -0.04 3.65 3.11 1jkfB1 LEU 492 H 0.09 0.12 0.19 -0.55 8.37 8.22 1jkfB1 LEU 492 HA 0.09 0.05 0.40 -0.75 4.35 4.14 1jkfB1 LEU 492 HB2 0.18 -0.05 0.03 -0.04 1.64 1.77 1jkfB1 LEU 492 HB3 0.10 -0.06 0.01 -0.04 1.64 1.65 1jkfB1 LEU 492 HG 0.33 -0.05 0.00 -0.04 1.64 1.88 1jkfB1 LEU 492 HD13 0.01 -0.16 0.09 -0.04 0.93 0.84 1jkfB1 LEU 492 HD23 0.17 0.02 0.07 -0.04 0.89 1.11 1jkfB1 THR 493 H 0.07 0.23 0.19 -0.55 8.28 8.23 1jkfB1 THR 493 HA 0.04 0.07 0.46 -0.75 4.39 4.20 1jkfB1 THR 493 HB 0.07 -0.05 0.16 -0.04 4.32 4.47 1jkfB1 THR 493 HG23 0.05 0.05 -0.28 -0.04 1.22 1.00 1jkfB1 ARG 494 H 0.06 0.25 0.20 -0.55 8.46 8.42 1jkfB1 ARG 494 HA 0.15 0.15 0.83 -0.75 4.34 4.72 1jkfB1 ARG 494 HB2 0.05 0.01 0.11 -0.04 1.90 2.02 1jkfB1 ARG 494 HB3 0.35 -0.01 0.03 -0.04 1.80 2.12 1jkfB1 ARG 494 HG2 -0.21 -0.05 0.11 -0.04 1.67 1.48 1jkfB1 ARG 494 HG3 -0.01 0.11 -0.12 -0.04 1.67 1.61 1jkfB1 ARG 494 HD2 -0.55 -0.01 0.01 -0.04 3.22 2.63 1jkfB1 ARG 494 HD3 -1.09 -0.01 0.02 -0.04 3.22 2.10 1jkfB1 PRO 495 HA 0.11 -0.01 0.33 -0.51 4.44 4.36 1jkfB1 PRO 495 HB2 0.08 0.03 0.04 -0.04 2.28 2.39 1jkfB1 PRO 495 HB3 0.07 0.00 0.08 -0.04 2.02 2.13 1jkfB1 PRO 495 HG2 0.07 0.03 0.08 -0.04 2.03 2.17 1jkfB1 PRO 495 HG3 0.08 0.04 0.11 -0.04 2.03 2.21 1jkfB1 PRO 495 HD2 0.09 0.12 0.16 -0.04 3.68 4.01 1jkfB1 PRO 495 HD3 0.11 0.18 0.26 -0.04 3.65 4.16 1jkfB1 GLY 496 H 0.08 0.09 0.07 -0.55 8.43 8.13 1jkfB1 GLY 496 HA2 0.03 -0.03 0.37 -0.51 4.01 3.87 1jkfB1 GLY 496 HA3 -0.06 0.08 0.36 -0.51 4.01 3.89 1jkfB1 PHE 497 H 0.40 0.47 -0.27 -0.55 8.34 8.39 1jkfB1 PHE 497 HA 0.01 0.00 0.53 -0.75 4.62 4.41 1jkfB1 PHE 497 HB2 0.01 0.04 0.12 -0.04 3.15 3.28 1jkfB1 PHE 497 HB3 0.01 0.04 -0.04 -0.04 3.06 3.03 1jkfB1 PHE 497 HD2 -0.02 0.19 0.06 -0.04 7.28 7.47 1jkfB1 PHE 497 HE2 -0.04 -0.02 0.00 -0.04 7.38 7.29 1jkfB1 PHE 497 HZ -0.04 -0.03 -0.01 -0.04 7.32 7.20 1jkfB1 HIS 498 H 0.13 0.09 0.19 -0.55 8.41 8.27 1jkfB1 HIS 498 HA 0.05 0.03 0.41 -0.75 4.63 4.37 1jkfB1 HIS 498 HB2 0.02 -0.06 0.17 -0.04 3.26 3.35 1jkfB1 HIS 498 HB3 0.03 0.12 0.02 -0.04 3.20 3.32 1jkfB1 HIS 498 HD2 0.00 0.07 -0.06 -0.04 6.97 6.94 1jkfB1 HIS 498 HE1 0.00 -0.04 0.02 -0.04 7.75 7.69 1jkfB1 PRO 499 HA 0.07 0.02 0.35 -0.51 4.44 4.37 1jkfB1 PRO 499 HB2 0.03 -0.04 -0.02 -0.04 2.28 2.20 1jkfB1 PRO 499 HB3 0.04 0.10 0.03 -0.04 2.02 2.15 1jkfB1 PRO 499 HG2 0.03 -0.05 0.01 -0.04 2.03 1.98 1jkfB1 PRO 499 HG3 0.06 0.12 0.01 -0.04 2.03 2.18 1jkfB1 PRO 499 HD2 -0.02 0.00 0.17 -0.04 3.68 3.80 1jkfB1 PRO 499 HD3 0.08 0.20 0.21 -0.04 3.65 4.10 1jkfB1 VAL 500 H 0.03 0.05 0.13 -0.55 8.24 7.90 1jkfB1 VAL 500 HA 0.04 0.23 0.72 -0.75 4.13 4.37 1jkfB1 VAL 500 HB 0.02 0.05 0.07 -0.04 2.12 2.22 1jkfB1 VAL 500 HG13 -0.01 -0.18 0.13 -0.04 0.97 0.87 1jkfB1 VAL 500 HG23 0.00 0.01 -0.21 -0.04 0.95 0.72 1jkfB1 ASN 501 H -0.00 0.04 0.06 -0.55 8.53 8.08 1jkfB1 ASN 501 HA -0.02 -0.02 0.35 -0.75 4.76 4.30 1jkfB1 ASN 501 HB2 0.00 0.29 0.11 -0.04 2.88 3.25 1jkfB1 ASN 501 HB3 -0.01 -0.14 0.07 -0.04 2.79 2.66 1jkfB1 ASN 501 HD21 0.01 0.03 -0.13 -0.04 7.03 6.90 1jkfB1 ASN 501 HD22 0.01 0.08 -0.24 -0.04 7.74 7.55 1jkfB1 GLY 502 H -0.04 0.03 0.03 -0.55 8.43 7.90 1jkfB1 GLY 502 HA2 -0.01 0.04 0.27 -0.51 4.01 3.80 1jkfB1 GLY 502 HA3 -0.01 0.27 0.70 -0.51 4.01 4.46 1jkfB1 LEU 503 H -0.07 0.14 0.09 -0.55 8.37 7.98 1jkfB1 LEU 503 HA -0.12 0.10 0.32 -0.75 4.35 3.89 1jkfB1 LEU 503 HB2 -0.14 -0.04 0.09 -0.04 1.64 1.51 1jkfB1 LEU 503 HB3 -0.06 -0.07 0.05 -0.04 1.64 1.52 1jkfB1 LEU 503 HG -0.06 0.02 -0.13 -0.04 1.64 1.42 1jkfB1 LEU 503 HD13 -0.94 -0.00 0.06 -0.04 0.93 0.01 1jkfB1 LEU 503 HD23 -0.12 0.02 -0.04 -0.04 0.89 0.71 1jkfB1 ASN 504 H -0.00 0.06 -0.18 -0.55 8.53 7.87 1jkfB1 ASN 504 HA 0.04 0.06 0.34 -0.75 4.76 4.45 1jkfB1 ASN 504 HB2 0.02 -0.06 0.04 -0.04 2.88 2.84 1jkfB1 ASN 504 HB3 0.02 0.09 -0.07 -0.04 2.79 2.79 1jkfB1 ASN 504 HD21 0.01 0.04 -0.02 -0.04 7.03 7.02 1jkfB1 ASN 504 HD22 0.01 -0.08 -0.01 -0.04 7.74 7.63 1jkfB1 LYS 505 H 0.01 0.20 -0.16 -0.55 8.42 7.92 1jkfB1 LYS 505 HA 0.02 0.07 0.44 -0.75 4.32 4.10 1jkfB1 LYS 505 HB2 0.01 0.05 0.09 -0.04 1.87 1.98 1jkfB1 LYS 505 HB3 0.01 0.02 -0.04 -0.04 1.79 1.75 1jkfB1 LYS 505 HG2 0.01 0.00 -0.00 -0.04 1.46 1.43 1jkfB1 LYS 505 HG3 0.01 -0.09 0.04 -0.04 1.46 1.38 1jkfB1 LYS 505 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 1jkfB1 LYS 505 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 1jkfB1 LYS 505 HE2 0.00 -0.02 0.06 -0.04 2.99 2.99 1jkfB1 LYS 505 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.85 1jkfB1 GLN 506 H 0.01 0.46 -0.16 -0.55 8.47 8.23 1jkfB1 GLN 506 HA 0.00 0.05 0.31 -0.75 4.36 3.97 1jkfB1 GLN 506 HB2 0.00 0.03 -0.11 -0.04 2.15 2.03 1jkfB1 GLN 506 HB3 -0.02 -0.03 -0.16 -0.04 2.02 1.76 1jkfB1 GLN 506 HG2 -0.02 0.06 -0.10 -0.04 2.40 2.29 1jkfB1 GLN 506 HG3 -0.02 0.02 -0.28 -0.04 2.39 2.07 1jkfB1 GLN 506 HE21 -0.13 0.10 -0.03 -0.04 6.97 6.87 1jkfB1 GLN 506 HE22 -0.11 0.01 -0.19 -0.04 7.69 7.36 1jkfB1 ARG 507 H 0.06 0.64 -0.34 -0.55 8.46 8.27 1jkfB1 ARG 507 HA -0.17 0.03 0.57 -0.75 4.34 4.02 1jkfB1 ARG 507 HB2 -0.00 -0.06 0.02 -0.04 1.90 1.82 1jkfB1 ARG 507 HB3 0.04 0.14 0.05 -0.04 1.80 1.99 1jkfB1 ARG 507 HG2 -0.04 -0.01 -0.18 -0.04 1.67 1.40 1jkfB1 ARG 507 HG3 -0.31 -0.04 0.00 -0.04 1.67 1.29 1jkfB1 ARG 507 HD2 -0.04 -0.05 -0.06 -0.04 3.22 3.03 1jkfB1 ARG 507 HD3 0.02 0.03 -0.07 -0.04 3.22 3.15 1jkfB1 THR 508 H 0.03 0.41 -0.14 -0.55 8.28 8.03 1jkfB1 THR 508 HA 0.03 -0.01 0.46 -0.75 4.39 4.12 1jkfB1 THR 508 HB 0.03 0.12 0.35 -0.04 4.32 4.78 1jkfB1 THR 508 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.12 1jkfB1 ALA 509 H 0.04 0.28 -0.48 -0.55 8.40 7.69 1jkfB1 ALA 509 HA 0.10 0.07 0.45 -0.75 4.34 4.20 1jkfB1 ALA 509 HB3 0.11 0.05 0.10 -0.04 1.41 1.62 1jkfB1 LEU 510 H 0.06 0.33 -0.02 -0.55 8.37 8.19 1jkfB1 LEU 510 HA -0.09 0.02 0.31 -0.75 4.35 3.83 1jkfB1 LEU 510 HB2 0.02 0.09 0.15 -0.04 1.64 1.85 1jkfB1 LEU 510 HB3 0.13 0.01 -0.06 -0.04 1.64 1.68 1jkfB1 LEU 510 HG 0.12 -0.05 -0.00 -0.04 1.64 1.66 1jkfB1 LEU 510 HD13 -0.33 -0.01 -0.03 -0.04 0.93 0.52 1jkfB1 LEU 510 HD23 0.04 0.07 0.15 -0.04 0.89 1.11 1jkfB1 GLU 511 H 0.04 0.41 -0.40 -0.55 8.60 8.11 1jkfB1 GLU 511 HA -0.05 0.07 0.46 -0.75 4.29 4.02 1jkfB1 GLU 511 HB2 0.03 0.09 0.10 -0.04 2.09 2.28 1jkfB1 GLU 511 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.92 1jkfB1 GLU 511 HG2 0.13 -0.02 -0.01 -0.04 2.34 2.40 1jkfB1 GLU 511 HG3 0.07 0.24 0.02 -0.04 2.34 2.64 1jkfB1 ASN 512 H 0.04 0.51 -0.11 -0.55 8.53 8.43 1jkfB1 ASN 512 HA -0.00 -0.01 0.50 -0.75 4.76 4.49 1jkfB1 ASN 512 HB2 0.08 0.13 0.27 -0.04 2.88 3.31 1jkfB1 ASN 512 HB3 0.06 -0.06 0.08 -0.04 2.79 2.82 1jkfB1 ASN 512 HD21 0.05 -0.00 0.07 -0.04 7.03 7.11 1jkfB1 ASN 512 HD22 0.07 -0.09 0.04 -0.04 7.74 7.72 1jkfB1 PHE 513 H 0.13 0.64 -0.12 -0.55 8.34 8.44 1jkfB1 PHE 513 HA -0.19 0.03 0.52 -0.75 4.62 4.22 1jkfB1 PHE 513 HB2 0.17 -0.01 0.00 -0.04 3.15 3.27 1jkfB1 PHE 513 HB3 -0.26 0.06 -0.01 -0.04 3.06 2.81 1jkfB1 PHE 513 HD2 -0.41 -0.00 -0.09 -0.04 7.28 6.74 1jkfB1 PHE 513 HE2 -0.25 0.00 -0.10 -0.04 7.38 6.99 1jkfB1 PHE 513 HZ 0.25 0.06 -0.10 -0.04 7.32 7.49 1jkfB1 LEU 514 H -0.11 0.35 -0.40 -0.55 8.37 7.65 1jkfB1 LEU 514 HA -0.37 0.07 0.47 -0.75 4.35 3.76 1jkfB1 LEU 514 HB2 -0.25 0.20 0.24 -0.04 1.64 1.79 1jkfB1 LEU 514 HB3 -0.30 -0.05 -0.03 -0.04 1.64 1.22 1jkfB1 LEU 514 HG -0.70 -0.02 -0.02 -0.04 1.64 0.86 1jkfB1 LEU 514 HD13 -0.52 -0.02 -0.00 -0.04 0.93 0.34 1jkfB1 LEU 514 HD23 -0.39 0.05 -0.05 -0.04 0.89 0.45 1jkfB1 ARG 515 H -0.13 0.16 -0.54 -0.55 8.46 7.38 1jkfB1 ARG 515 HA -0.10 0.09 0.53 -0.75 4.34 4.11 1jkfB1 ARG 515 HB2 -0.05 0.08 0.27 -0.04 1.90 2.15 1jkfB1 ARG 515 HB3 -0.03 -0.01 -0.00 -0.04 1.80 1.72 1jkfB1 ARG 515 HG2 -0.05 -0.05 0.01 -0.04 1.67 1.54 1jkfB1 ARG 515 HG3 -0.08 0.09 -0.02 -0.04 1.67 1.63 1jkfB1 ARG 515 HD2 -0.03 0.01 -0.16 -0.04 3.22 3.00 1jkfB1 ARG 515 HD3 -0.01 -0.14 -0.03 -0.04 3.22 2.99 1jkfB1 LEU 516 H -0.14 0.69 0.12 -0.55 8.37 8.50 1jkfB1 LEU 516 HA 0.02 0.01 0.36 -0.75 4.35 3.99 1jkfB1 LEU 516 HB2 -0.34 -0.08 0.00 -0.04 1.64 1.18 1jkfB1 LEU 516 HB3 -0.33 0.10 0.12 -0.04 1.64 1.50 1jkfB1 LEU 516 HG -0.36 0.03 0.16 -0.04 1.64 1.42 1jkfB1 LEU 516 HD13 -0.43 0.02 -0.34 -0.04 0.93 0.14 1jkfB1 LEU 516 HD23 -0.79 -0.01 -0.07 -0.04 0.89 -0.03 1jkfB1 LEU 517 H -0.34 0.32 -0.51 -0.55 8.37 7.30 1jkfB1 LEU 517 HA -0.18 -0.03 0.23 -0.75 4.35 3.62 1jkfB1 LEU 517 HB2 -0.46 0.26 0.02 -0.04 1.64 1.42 1jkfB1 LEU 517 HB3 -0.16 0.04 -0.16 -0.04 1.64 1.32 1jkfB1 LEU 517 HG -0.17 -0.02 -0.05 -0.04 1.64 1.35 1jkfB1 LEU 517 HD13 -0.67 -0.01 -0.07 -0.04 0.93 0.15 1jkfB1 LEU 517 HD23 -0.33 0.02 -0.08 -0.04 0.89 0.46 1jkfB1 ILE 518 H -0.08 0.41 -0.62 -0.55 8.25 7.41 1jkfB1 ILE 518 HA 0.00 0.17 0.86 -0.75 4.18 4.46 1jkfB1 ILE 518 HB 0.01 -0.12 0.16 -0.04 1.89 1.90 1jkfB1 ILE 518 HG12 -0.08 0.18 0.07 -0.04 1.49 1.62 1jkfB1 ILE 518 HG13 -0.04 0.09 0.00 -0.04 1.21 1.22 1jkfB1 ILE 518 HG23 0.03 -0.00 -0.12 -0.04 0.93 0.80 1jkfB1 ILE 518 HD13 -0.05 -0.05 -0.05 -0.04 0.88 0.69 1jkfB1 GLY 519 H 0.01 0.83 -0.25 -0.55 8.43 8.47 1jkfB1 GLY 519 HA2 0.07 0.04 0.30 -0.51 4.01 3.91 1jkfB1 GLY 519 HA3 0.03 -0.09 0.43 -0.51 4.01 3.87 1jkfB1 LEU 520 H 0.01 0.45 -0.31 -0.55 8.37 7.97 1jkfB1 LEU 520 HA 0.02 0.22 0.94 -0.75 4.35 4.77 1jkfB1 LEU 520 HB2 -0.02 0.08 -0.03 -0.04 1.64 1.62 1jkfB1 LEU 520 HB3 -0.01 -0.13 -0.04 -0.04 1.64 1.42 1jkfB1 LEU 520 HG -0.01 -0.02 0.04 -0.04 1.64 1.61 1jkfB1 LEU 520 HD13 0.00 0.09 -0.28 -0.04 0.93 0.70 1jkfB1 LEU 520 HD23 -0.03 0.00 -0.03 -0.04 0.89 0.79 1jkfB1 PRO 521 HA 0.11 0.07 0.36 -0.51 4.44 4.47 1jkfB1 PRO 521 HB2 0.03 -0.01 -0.07 -0.04 2.28 2.19 1jkfB1 PRO 521 HB3 0.04 0.03 0.10 -0.04 2.02 2.15 1jkfB1 PRO 521 HG2 0.01 -0.08 0.08 -0.04 2.03 2.00 1jkfB1 PRO 521 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 1jkfB1 PRO 521 HD2 0.02 0.15 0.29 -0.04 3.68 4.09 1jkfB1 PRO 521 HD3 0.03 0.19 0.21 -0.04 3.65 4.05 1jkfB1 SER 522 H 0.03 0.01 -0.23 -0.55 8.46 7.73 1jkfB1 SER 522 HA 0.03 0.01 0.31 -0.75 4.49 4.09 1jkfB1 SER 522 HB2 0.11 -0.06 0.15 -0.04 3.95 4.10 1jkfB1 SER 522 HB3 0.15 0.71 0.46 -0.04 3.93 5.21 1jkfB1 GLN 523 H 0.00 -0.06 0.02 -0.55 8.47 7.88 1jkfB1 GLN 523 HA -0.02 -0.09 0.41 -0.75 4.36 3.91 1jkfB1 GLN 523 HB2 -0.00 0.00 -0.26 -0.04 2.15 1.85 1jkfB1 GLN 523 HB3 -0.02 0.03 -0.11 -0.04 2.02 1.89 1jkfB1 GLN 523 HG2 -0.05 0.01 0.03 -0.04 2.40 2.36 1jkfB1 GLN 523 HG3 -0.03 -0.01 0.03 -0.04 2.39 2.33 1jkfB1 GLN 523 HE21 -0.02 -0.09 0.02 -0.04 6.97 6.83 1jkfB1 GLN 523 HE22 -0.02 -0.03 -0.07 -0.04 7.69 7.52 1jkfB1 ASN 524 H -0.05 0.22 0.23 -0.55 8.53 8.38 1jkfB1 ASN 524 HA -0.03 0.20 0.71 -0.75 4.76 4.89 1jkfB1 ASN 524 HB2 -0.09 -0.13 0.16 -0.04 2.88 2.78 1jkfB1 ASN 524 HB3 -0.04 0.13 -0.04 -0.04 2.79 2.80 1jkfB1 ASN 524 HD21 -0.10 0.00 -0.04 -0.04 7.03 6.85 1jkfB1 ASN 524 HD22 -0.05 0.09 -0.11 -0.04 7.74 7.63 1jkfB1 GLU 525 H -0.06 0.13 0.12 -0.55 8.60 8.25 1jkfB1 GLU 525 HA -0.06 0.32 1.07 -0.75 4.29 4.87 1jkfB1 GLU 525 HB2 -0.02 -0.02 0.02 -0.04 2.09 2.03 1jkfB1 GLU 525 HB3 -0.02 -0.00 0.13 -0.04 1.99 2.06 1jkfB1 GLU 525 HG2 -0.01 -0.03 -0.43 -0.04 2.34 1.83 1jkfB1 GLU 525 HG3 0.00 0.00 -0.08 -0.04 2.34 2.22 1jkfB1 LEU 526 H -0.18 -0.01 -0.01 -0.55 8.37 7.63 1jkfB1 LEU 526 HA -0.11 0.08 0.45 -0.75 4.35 4.02 1jkfB1 LEU 526 HB2 -1.00 -0.02 0.01 -0.04 1.64 0.59 1jkfB1 LEU 526 HB3 -0.76 0.03 0.09 -0.04 1.64 0.95 1jkfB1 LEU 526 HG -0.18 -0.18 0.14 -0.04 1.64 1.38 1jkfB1 LEU 526 HD13 -0.22 0.03 0.02 -0.04 0.93 0.72 1jkfB1 LEU 526 HD23 0.02 0.03 0.02 -0.04 0.89 0.92 1jkfB1 ARG 527 H -0.01 0.17 0.02 -0.55 8.46 8.09 1jkfB1 ARG 527 HA -0.09 0.26 0.78 -0.75 4.34 4.54 1jkfB1 ARG 527 HB2 0.01 0.02 0.15 -0.04 1.90 2.04 1jkfB1 ARG 527 HB3 0.01 -0.06 0.22 -0.04 1.80 1.93 1jkfB1 ARG 527 HG2 -0.03 0.03 -0.01 -0.04 1.67 1.61 1jkfB1 ARG 527 HG3 -0.04 0.20 -0.30 -0.04 1.67 1.50 1jkfB1 ARG 527 HD2 0.00 0.02 -0.01 -0.04 3.22 3.20 1jkfB1 ARG 527 HD3 0.01 -0.04 0.02 -0.04 3.22 3.17 1jkfB1 PHE 528 H -0.24 0.24 -0.21 -0.55 8.34 7.59 1jkfB1 PHE 528 HA 0.00 -0.03 0.39 -0.75 4.62 4.23 1jkfB1 PHE 528 HB2 0.00 0.05 0.02 -0.04 3.15 3.18 1jkfB1 PHE 528 HB3 0.00 0.07 0.01 -0.04 3.06 3.10 1jkfB1 PHE 528 HD2 0.00 -0.02 -0.03 -0.04 7.28 7.19 1jkfB1 PHE 528 HE2 0.00 0.04 -0.01 -0.04 7.38 7.37 1jkfB1 PHE 528 HZ 0.00 0.05 -0.00 -0.04 7.32 7.33 1jkfB1 GLU 529 H 0.09 0.04 -0.44 -0.55 8.60 7.75 1jkfB1 GLU 529 HA 0.07 0.09 0.35 -0.75 4.29 4.04 1jkfB1 GLU 529 HB2 0.03 0.08 -0.09 -0.04 2.09 2.06 1jkfB1 GLU 529 HB3 0.04 0.02 0.04 -0.04 1.99 2.05 1jkfB1 GLU 529 HG2 0.03 -0.23 -0.07 -0.04 2.34 2.02 1jkfB1 GLU 529 HG3 0.01 0.07 -0.02 -0.04 2.34 2.36 1jkfB1 GLU 530 H 0.07 0.59 -0.17 -0.55 8.60 8.54 1jkfB1 GLU 530 HA 0.04 0.25 0.97 -0.75 4.29 4.79 1jkfB1 GLU 530 HB2 0.03 -0.05 0.00 -0.04 2.09 2.03 1jkfB1 GLU 530 HB3 0.04 -0.04 0.15 -0.04 1.99 2.10 1jkfB1 GLU 530 HG2 0.03 0.04 -0.13 -0.04 2.34 2.23 1jkfB1 GLU 530 HG3 0.02 0.00 0.01 -0.04 2.34 2.34 1jkfB1 ARG 531 H 0.10 0.39 0.14 -0.55 8.46 8.53 1jkfB1 ARG 531 HA 0.05 0.12 0.50 -0.75 4.34 4.26 1jkfB1 ARG 531 HB2 0.11 -0.02 -0.08 -0.04 1.90 1.87 1jkfB1 ARG 531 HB3 0.07 0.02 0.05 -0.04 1.80 1.90 1jkfB1 ARG 531 HG2 0.10 0.18 0.02 -0.04 1.67 1.93 1jkfB1 ARG 531 HG3 0.28 -0.14 -0.40 -0.04 1.67 1.37 1jkfB1 ARG 531 HD2 0.09 -0.53 0.07 -0.04 3.22 2.80 1jkfB1 ARG 531 HD3 0.15 0.07 -0.01 -0.04 3.22 3.38 1jkfB1 LEU 532 H 0.11 0.19 -0.04 -0.55 8.37 8.09 1jkfB1 LEU 532 HA -0.03 0.03 0.60 -0.75 4.35 4.20 1jkfB1 LEU 532 HB2 0.07 0.01 0.24 -0.04 1.64 1.92 1jkfB1 LEU 532 HB3 -0.02 -0.03 -0.05 -0.04 1.64 1.50 1jkfB1 LEU 532 HG -0.17 -0.01 0.04 -0.04 1.64 1.46 1jkfB1 LEU 532 HD13 -0.21 0.00 -0.10 -0.04 0.93 0.58 1jkfB1 LEU 532 HD23 -0.57 -0.03 -0.00 -0.04 0.89 0.25 1jkfB1 LEU 533 H -0.02 0.07 0.05 -0.55 8.37 7.92 1jkfB1 LEU 533 HA 0.00 0.12 0.12 -0.75 4.35 3.84 1jkfB1 LEU 533 HB2 -0.02 -0.04 0.11 -0.04 1.64 1.64 1jkfB1 LEU 533 HB3 -0.01 0.01 0.04 -0.04 1.64 1.64 1jkfB1 LEU 533 HG -0.01 -0.03 0.03 -0.04 1.64 1.59 1jkfB1 LEU 533 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 1jkfB1 LEU 533 HD23 -0.00 0.02 0.01 -0.04 0.89 0.87