============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. HIS 5 0.900 23.044 -43.812 104.998 -99.200 -91.000 PHE 11 1.000 28.799 -32.440 113.964 -99.200 -91.000 PHE 13 1.000 28.406 -27.567 113.905 -99.200 -91.000 PHE 17 1.000 16.383 -20.167 118.312 -99.200 -91.000 PHE 20 1.000 31.201 -23.302 115.253 -99.200 -91.000 HIS 23 0.900 35.277 -26.527 127.494 -99.200 -91.000 TYR 32 0.840 44.603 -29.263 111.351 -99.200 -91.000 HIS 40 0.900 43.968 -33.905 104.867 -99.200 -91.000 PHE 44 1.000 42.285 -20.555 101.003 -99.200 -91.000 TYR 66 0.840 48.337 -24.685 117.393 -99.200 -91.000 PHE 70 1.000 51.630 -24.883 113.089 -99.200 -91.000 HIS 88 0.900 46.307 -17.115 106.446 -99.200 -91.000 PHE 89 1.000 45.834 -23.576 111.983 -99.200 -91.000 HIS 91 0.900 50.111 -23.446 101.279 -99.200 -91.000 PHE 110 1.000 21.912 -34.804 105.813 -99.200 -91.000 HIS 111 0.900 24.241 -35.480 97.865 -99.200 -91.000 PHE 122 1.000 11.701 -29.387 105.237 -99.200 -91.000 TYR 130 0.840 32.072 -36.619 102.586 -99.200 -91.000 TYR 132 0.840 30.575 -39.146 112.945 -99.200 -91.000 PHE 138 1.000 39.336 -44.747 106.416 -99.200 -91.000 HIS 149 0.900 38.659 -59.736 92.834 -99.200 -91.000 PHE 154 1.000 44.105 -45.604 95.417 -99.200 -91.000 TYR 155 0.840 44.764 -47.465 103.028 -99.200 -91.000 TYR 156 0.840 34.139 -50.220 101.103 -99.200 -91.000 PHE 160 1.000 36.666 -40.888 98.389 -99.200 -91.000 TRP 182 1.040 37.384 -49.466 96.870 -99.200 -91.000 TRP6 182 1.020 38.413 -51.330 97.853 -99.200 -91.000 TYR 196 0.840 40.045 -35.146 123.090 -99.200 -91.000 HIS 200 0.900 34.824 -35.700 126.141 -99.200 -91.000 HIS 205 0.900 30.726 -41.202 118.768 -99.200 -91.000 PHE 214 1.000 40.102 -27.097 114.310 -99.200 -91.000 TRP 217 1.040 35.799 -21.473 114.734 -99.200 -91.000 TRP6 217 1.020 38.124 -21.537 114.368 -99.200 -91.000 PHE 231 1.000 17.573 -15.763 116.378 -99.200 -91.000 PHE 236 1.000 16.873 -3.367 113.187 -99.200 -91.000 TYR 245 0.840 -1.715 -6.010 107.536 -99.200 -91.000 TRP 252 1.040 -4.295 0.647 99.579 -99.200 -91.000 TRP6 252 1.020 -5.071 1.032 97.380 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fynK1 ALA 1 HA -0.03 -0.10 0.17 -0.75 4.34 3.62 2fynK1 ALA 1 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.43 2fynK1 GLY 2 H -0.05 0.04 0.03 -0.55 8.43 7.90 2fynK1 GLY 2 HA2 -0.04 -0.07 0.36 -0.51 4.01 3.75 2fynK1 GLY 2 HA3 -0.07 0.36 0.81 -0.51 4.01 4.60 2fynK1 GLY 3 H -0.04 0.30 0.21 -0.55 8.43 8.35 2fynK1 GLY 3 HA2 -0.12 0.13 0.68 -0.51 4.01 4.19 2fynK1 GLY 3 HA3 -0.11 -0.03 0.27 -0.51 4.01 3.63 2fynK1 GLY 4 H 0.06 0.16 0.14 -0.55 8.43 8.24 2fynK1 GLY 4 HA2 0.06 0.08 0.57 -0.51 4.01 4.21 2fynK1 GLY 4 HA3 0.07 0.20 0.30 -0.51 4.01 4.07 2fynK1 HIS 5 H 0.15 0.26 0.19 -0.55 8.41 8.47 2fynK1 HIS 5 HA -0.01 0.07 0.69 -0.75 4.63 4.63 2fynK1 HIS 5 HB2 0.01 -0.01 0.11 -0.04 3.26 3.34 2fynK1 HIS 5 HB3 0.01 0.07 0.08 -0.04 3.20 3.31 2fynK1 HIS 5 HD2 0.01 -0.01 -0.15 -0.04 6.97 6.78 2fynK1 HIS 5 HE1 0.02 -0.02 -0.00 -0.04 7.75 7.70 2fynK1 VAL 6 H -0.51 0.23 0.18 -0.55 8.24 7.59 2fynK1 VAL 6 HA -0.09 0.12 0.73 -0.75 4.13 4.13 2fynK1 VAL 6 HB -0.36 0.15 0.07 -0.04 2.12 1.94 2fynK1 VAL 6 HG13 -0.03 -0.03 -0.44 -0.04 0.97 0.44 2fynK1 VAL 6 HG23 0.10 0.01 -0.18 -0.04 0.95 0.84 2fynK1 GLU 7 H -0.01 0.15 0.00 -0.55 8.60 8.19 2fynK1 GLU 7 HA -0.04 0.06 0.41 -0.75 4.29 3.97 2fynK1 GLU 7 HB2 0.29 -0.04 0.06 -0.04 2.09 2.36 2fynK1 GLU 7 HB3 0.15 0.05 -0.10 -0.04 1.99 2.05 2fynK1 GLU 7 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.31 2fynK1 GLU 7 HG3 0.09 0.03 -0.05 -0.04 2.34 2.37 2fynK1 ASP 8 H 0.05 0.16 0.19 -0.55 8.40 8.25 2fynK1 ASP 8 HA 0.22 0.02 0.58 -0.75 4.63 4.70 2fynK1 ASP 8 HB2 0.51 0.04 0.09 -0.04 2.71 3.31 2fynK1 ASP 8 HB3 0.14 -0.04 0.16 -0.04 2.70 2.92 2fynK1 VAL 9 H -0.04 0.11 0.23 -0.55 8.24 7.99 2fynK1 VAL 9 HA -0.27 0.18 0.67 -0.75 4.13 3.97 2fynK1 VAL 9 HB -0.89 -0.10 0.03 -0.04 2.12 1.12 2fynK1 VAL 9 HG13 -0.89 -0.01 -0.12 -0.04 0.97 -0.09 2fynK1 VAL 9 HG23 -0.84 0.06 -0.09 -0.04 0.95 0.04 2fynK1 PRO 10 HA -0.12 0.15 0.66 -0.51 4.44 4.62 2fynK1 PRO 10 HB2 -0.09 0.04 0.10 -0.04 2.28 2.30 2fynK1 PRO 10 HB3 -0.08 0.05 0.03 -0.04 2.02 1.98 2fynK1 PRO 10 HG2 -0.15 -0.02 0.13 -0.04 2.03 1.95 2fynK1 PRO 10 HG3 -0.09 0.04 0.07 -0.04 2.03 2.01 2fynK1 PRO 10 HD2 -0.29 0.05 0.12 -0.04 3.68 3.53 2fynK1 PRO 10 HD3 -0.15 0.22 0.10 -0.04 3.65 3.78 2fynK1 PHE 11 H -0.14 0.26 -0.07 -0.55 8.34 7.83 2fynK1 PHE 11 HA -0.29 0.07 0.50 -0.75 4.62 4.15 2fynK1 PHE 11 HB2 -0.69 0.04 0.09 -0.04 3.15 2.54 2fynK1 PHE 11 HB3 -1.72 -0.14 0.03 -0.04 3.06 1.19 2fynK1 PHE 11 HD2 -0.13 -0.01 0.01 -0.04 7.28 7.11 2fynK1 PHE 11 HE2 0.07 0.12 -0.10 -0.04 7.38 7.43 2fynK1 PHE 11 HZ 0.07 0.10 -0.09 -0.04 7.32 7.35 2fynK1 SER 12 H -0.05 0.07 0.19 -0.55 8.46 8.12 2fynK1 SER 12 HA -0.04 0.16 0.44 -0.75 4.49 4.30 2fynK1 SER 12 HB2 0.06 0.18 0.09 -0.04 3.95 4.24 2fynK1 SER 12 HB3 0.04 -0.02 0.15 -0.04 3.93 4.06 2fynK1 PHE 13 H -0.58 -0.08 -0.21 -0.55 8.34 6.91 2fynK1 PHE 13 HA -0.12 0.02 0.39 -0.75 4.62 4.16 2fynK1 PHE 13 HB2 -0.48 0.08 -0.14 -0.04 3.15 2.57 2fynK1 PHE 13 HB3 -0.60 -0.08 -0.28 -0.04 3.06 2.05 2fynK1 PHE 13 HD2 -0.08 0.00 -0.21 -0.04 7.28 6.96 2fynK1 PHE 13 HE2 -0.18 -0.04 0.01 -0.04 7.38 7.14 2fynK1 PHE 13 HZ -1.00 0.01 -0.07 -0.04 7.32 6.22 2fynK1 GLU 14 H -0.31 0.03 -0.39 -0.55 8.60 7.38 2fynK1 GLU 14 HA 0.09 -0.01 0.37 -0.75 4.29 3.98 2fynK1 GLU 14 HB2 -0.05 0.14 0.01 -0.04 2.09 2.15 2fynK1 GLU 14 HB3 -0.01 0.01 0.06 -0.04 1.99 2.01 2fynK1 GLU 14 HG2 -0.04 -0.09 0.02 -0.04 2.34 2.18 2fynK1 GLU 14 HG3 -0.06 -0.14 0.12 -0.04 2.34 2.22 2fynK1 GLY 15 H 0.01 0.04 0.09 -0.55 8.43 8.02 2fynK1 GLY 15 HA2 0.04 0.04 0.36 -0.51 4.01 3.93 2fynK1 GLY 15 HA3 0.07 0.20 0.70 -0.51 4.01 4.47 2fynK1 PRO 16 HA -0.12 0.13 0.52 -0.51 4.44 4.46 2fynK1 PRO 16 HB2 -0.51 0.04 0.05 -0.04 2.28 1.83 2fynK1 PRO 16 HB3 -0.19 0.03 0.13 -0.04 2.02 1.95 2fynK1 PRO 16 HG2 0.36 0.03 0.05 -0.04 2.03 2.43 2fynK1 PRO 16 HG3 0.11 0.05 0.07 -0.04 2.03 2.23 2fynK1 PRO 16 HD2 0.16 0.11 0.22 -0.04 3.68 4.13 2fynK1 PRO 16 HD3 0.02 0.13 0.18 -0.04 3.65 3.94 2fynK1 PHE 17 H 0.30 0.07 -0.29 -0.55 8.34 7.88 2fynK1 PHE 17 HA 0.16 0.18 0.76 -0.75 4.62 4.97 2fynK1 PHE 17 HB2 0.05 0.00 -0.00 -0.04 3.15 3.16 2fynK1 PHE 17 HB3 0.04 -0.01 0.13 -0.04 3.06 3.19 2fynK1 PHE 17 HD2 0.03 -0.01 -0.00 -0.04 7.28 7.25 2fynK1 PHE 17 HE2 0.06 -0.01 -0.02 -0.04 7.38 7.37 2fynK1 PHE 17 HZ 0.24 -0.01 -0.02 -0.04 7.32 7.49 2fynK1 GLY 18 H 0.10 0.28 -0.55 -0.55 8.43 7.71 2fynK1 GLY 18 HA2 0.08 0.13 0.46 -0.51 4.01 4.17 2fynK1 GLY 18 HA3 0.06 0.30 0.08 -0.51 4.01 3.93 2fynK1 THR 19 H 0.06 0.45 0.06 -0.55 8.28 8.30 2fynK1 THR 19 HA 0.02 0.07 0.66 -0.75 4.39 4.38 2fynK1 THR 19 HB 0.11 -0.03 0.03 -0.04 4.32 4.39 2fynK1 THR 19 HG23 0.08 0.03 -0.26 -0.04 1.22 1.03 2fynK1 PHE 20 H 0.17 0.15 0.08 -0.55 8.34 8.19 2fynK1 PHE 20 HA 0.28 -0.04 0.39 -0.75 4.62 4.50 2fynK1 PHE 20 HB2 0.09 0.07 -0.03 -0.04 3.15 3.24 2fynK1 PHE 20 HB3 0.08 -0.04 -0.13 -0.04 3.06 2.92 2fynK1 PHE 20 HD2 0.17 -0.03 0.07 -0.04 7.28 7.45 2fynK1 PHE 20 HE2 -0.23 0.00 0.05 -0.04 7.38 7.17 2fynK1 PHE 20 HZ -0.23 0.10 -0.16 -0.04 7.32 6.98 2fynK1 ASP 21 H 0.33 0.09 0.13 -0.55 8.40 8.40 2fynK1 ASP 21 HA 0.14 0.26 0.80 -0.75 4.63 5.07 2fynK1 ASP 21 HB2 0.14 0.13 0.15 -0.04 2.71 3.08 2fynK1 ASP 21 HB3 0.14 -0.16 0.28 -0.04 2.70 2.92 2fynK1 GLN 22 H 0.09 0.31 0.04 -0.55 8.47 8.37 2fynK1 GLN 22 HA -0.08 0.16 0.16 -0.75 4.36 3.85 2fynK1 GLN 22 HB2 -0.01 0.05 0.10 -0.04 2.15 2.25 2fynK1 GLN 22 HB3 0.01 -0.08 0.09 -0.04 2.02 2.00 2fynK1 GLN 22 HG2 -0.28 -0.07 -0.12 -0.04 2.40 1.89 2fynK1 GLN 22 HG3 -0.17 0.18 0.05 -0.04 2.39 2.41 2fynK1 GLN 22 HE21 -0.06 -0.05 0.04 -0.04 6.97 6.86 2fynK1 GLN 22 HE22 -0.13 0.11 0.03 -0.04 7.69 7.66 2fynK1 HIS 23 H 0.18 0.03 -0.38 -0.55 8.41 7.69 2fynK1 HIS 23 HA -0.09 0.19 0.55 -0.75 4.63 4.52 2fynK1 HIS 23 HB2 -0.06 -0.02 0.05 -0.04 3.26 3.19 2fynK1 HIS 23 HB3 -0.13 -0.00 -0.02 -0.04 3.20 3.00 2fynK1 HIS 23 HD2 -0.07 -0.03 0.01 -0.04 6.97 6.84 2fynK1 HIS 23 HE1 -0.02 0.05 -0.01 -0.04 7.75 7.73 2fynK1 GLN 24 H 0.06 0.16 -0.05 -0.55 8.47 8.10 2fynK1 GLN 24 HA -0.05 0.05 0.41 -0.75 4.36 4.01 2fynK1 GLN 24 HB2 0.14 0.07 0.25 -0.04 2.15 2.57 2fynK1 GLN 24 HB3 0.15 0.03 0.02 -0.04 2.02 2.17 2fynK1 GLN 24 HG2 0.05 0.01 0.08 -0.04 2.40 2.51 2fynK1 GLN 24 HG3 0.11 -0.01 0.13 -0.04 2.39 2.58 2fynK1 GLN 24 HE21 0.31 -0.01 0.09 -0.04 6.97 7.33 2fynK1 GLN 24 HE22 0.20 -0.03 0.12 -0.04 7.69 7.94 2fynK1 LEU 25 H 0.02 0.44 -0.12 -0.55 8.37 8.16 2fynK1 LEU 25 HA 0.07 -0.02 0.27 -0.75 4.35 3.91 2fynK1 LEU 25 HB2 -0.20 0.21 -0.10 -0.04 1.64 1.50 2fynK1 LEU 25 HB3 -0.35 0.04 -0.07 -0.04 1.64 1.22 2fynK1 LEU 25 HG 0.06 -0.01 -0.09 -0.04 1.64 1.56 2fynK1 LEU 25 HD13 -0.54 0.02 -0.21 -0.04 0.93 0.16 2fynK1 LEU 25 HD23 0.07 -0.01 -0.21 -0.04 0.89 0.70 2fynK1 GLN 26 H -0.15 0.29 -0.47 -0.55 8.47 7.60 2fynK1 GLN 26 HA -0.18 0.04 0.42 -0.75 4.36 3.89 2fynK1 GLN 26 HB2 -0.20 0.06 0.29 -0.04 2.15 2.26 2fynK1 GLN 26 HB3 -0.15 -0.07 0.04 -0.04 2.02 1.79 2fynK1 GLN 26 HG2 -0.13 -0.08 0.03 -0.04 2.40 2.19 2fynK1 GLN 26 HG3 -0.19 0.03 0.07 -0.04 2.39 2.26 2fynK1 GLN 26 HE21 -0.27 -0.10 -0.01 -0.04 6.97 6.55 2fynK1 GLN 26 HE22 -0.20 0.45 0.06 -0.04 7.69 7.95 2fynK1 ARG 27 H -0.17 0.66 0.03 -0.55 8.46 8.43 2fynK1 ARG 27 HA -0.18 -0.02 0.41 -0.75 4.34 3.80 2fynK1 ARG 27 HB2 -0.28 0.05 0.21 -0.04 1.90 1.85 2fynK1 ARG 27 HB3 -0.95 -0.07 0.02 -0.04 1.80 0.76 2fynK1 ARG 27 HG2 -0.59 -0.08 0.02 -0.04 1.67 0.99 2fynK1 ARG 27 HG3 -0.34 0.24 0.03 -0.04 1.67 1.56 2fynK1 ARG 27 HD2 -1.71 0.00 -0.05 -0.04 3.22 1.42 2fynK1 ARG 27 HD3 -0.74 -0.05 -0.05 -0.04 3.22 2.33 2fynK1 GLY 28 H -0.05 1.05 0.01 -0.55 8.43 8.89 2fynK1 GLY 28 HA2 0.09 -0.08 0.18 -0.51 4.01 3.70 2fynK1 GLY 28 HA3 0.08 0.07 0.04 -0.51 4.01 3.69 2fynK1 LEU 29 H -0.42 0.73 -0.25 -0.55 8.37 7.89 2fynK1 LEU 29 HA -1.38 -0.02 0.35 -0.75 4.35 2.54 2fynK1 LEU 29 HB2 -0.61 0.00 0.12 -0.04 1.64 1.11 2fynK1 LEU 29 HB3 -0.26 0.22 0.19 -0.04 1.64 1.75 2fynK1 LEU 29 HG 0.09 -0.01 -0.22 -0.04 1.64 1.46 2fynK1 LEU 29 HD13 0.12 -0.02 0.01 -0.04 0.93 1.01 2fynK1 LEU 29 HD23 -0.08 -0.01 -0.02 -0.04 0.89 0.74 2fynK1 GLN 30 H -0.06 0.41 -0.37 -0.55 8.47 7.90 2fynK1 GLN 30 HA 0.06 0.04 0.40 -0.75 4.36 4.11 2fynK1 GLN 30 HB2 0.08 0.06 0.17 -0.04 2.15 2.42 2fynK1 GLN 30 HB3 0.22 -0.00 0.07 -0.04 2.02 2.26 2fynK1 GLN 30 HG2 0.05 -0.01 0.02 -0.04 2.40 2.43 2fynK1 GLN 30 HG3 0.07 0.01 0.02 -0.04 2.39 2.45 2fynK1 GLN 30 HE21 0.05 -0.00 -0.26 -0.04 6.97 6.72 2fynK1 GLN 30 HE22 0.02 0.05 -0.08 -0.04 7.69 7.65 2fynK1 VAL 31 H 0.09 0.49 -0.02 -0.55 8.24 8.25 2fynK1 VAL 31 HA 0.05 0.04 0.42 -0.75 4.13 3.89 2fynK1 VAL 31 HB 0.14 0.06 0.12 -0.04 2.12 2.40 2fynK1 VAL 31 HG13 0.08 -0.02 -0.10 -0.04 0.97 0.89 2fynK1 VAL 31 HG23 0.21 0.07 -0.00 -0.04 0.95 1.18 2fynK1 TYR 32 H 0.10 0.75 -0.03 -0.55 8.29 8.56 2fynK1 TYR 32 HA 0.11 -0.08 0.39 -0.75 4.56 4.23 2fynK1 TYR 32 HB2 0.26 -0.04 0.06 -0.04 3.06 3.30 2fynK1 TYR 32 HB3 -0.10 0.13 0.11 -0.04 2.98 3.08 2fynK1 TYR 32 HD2 0.18 0.01 -0.07 -0.04 7.15 7.23 2fynK1 TYR 32 HE2 0.13 0.03 -0.17 -0.04 6.85 6.79 2fynK1 THR 33 H 0.05 0.46 -0.35 -0.55 8.28 7.90 2fynK1 THR 33 HA -0.14 0.03 0.41 -0.75 4.39 3.95 2fynK1 THR 33 HB 0.02 0.05 0.07 -0.04 4.32 4.41 2fynK1 THR 33 HG23 -0.06 -0.02 -0.05 -0.04 1.22 1.06 2fynK1 GLU 34 H -0.03 0.50 -0.03 -0.55 8.60 8.49 2fynK1 GLU 34 HA -0.06 0.13 0.68 -0.75 4.29 4.28 2fynK1 GLU 34 HB2 -0.02 0.05 0.13 -0.04 2.09 2.20 2fynK1 GLU 34 HB3 -0.04 0.01 0.09 -0.04 1.99 2.01 2fynK1 GLU 34 HG2 -0.05 0.01 0.04 -0.04 2.34 2.30 2fynK1 GLU 34 HG3 -0.04 -0.03 -0.02 -0.04 2.34 2.21 2fynK1 VAL 35 H -0.07 0.33 -0.19 -0.55 8.24 7.77 2fynK1 VAL 35 HA -0.05 0.31 1.15 -0.75 4.13 4.78 2fynK1 VAL 35 HB 0.00 -0.12 0.05 -0.04 2.12 2.01 2fynK1 VAL 35 HG13 -0.04 0.00 -0.09 -0.04 0.97 0.80 2fynK1 VAL 35 HG23 -0.02 0.02 -0.15 -0.04 0.95 0.75 2fynK1 CYS 36 H -0.03 0.19 0.15 -0.55 8.50 8.27 2fynK1 CYS 36 HA 0.07 0.08 0.45 -0.75 4.58 4.42 2fynK1 CYS 36 HB2 0.07 0.08 0.24 -0.04 2.97 3.31 2fynK1 CYS 36 HB3 0.33 -0.01 0.04 -0.04 2.97 3.29 2fynK1 ALA 37 H -0.53 0.98 0.21 -0.55 8.40 8.51 2fynK1 ALA 37 HA -0.18 0.21 0.34 -0.75 4.34 3.96 2fynK1 ALA 37 HB3 -0.31 0.01 0.05 -0.04 1.41 1.13 2fynK1 ALA 38 H -0.09 0.13 -0.93 -0.55 8.40 6.97 2fynK1 ALA 38 HA -0.03 -0.02 0.28 -0.75 4.34 3.81 2fynK1 ALA 38 HB3 -0.06 0.02 0.04 -0.04 1.41 1.37 2fynK1 CYS 39 H -0.09 0.60 -0.06 -0.55 8.50 8.41 2fynK1 CYS 39 HA -0.07 0.04 1.03 -0.75 4.58 4.82 2fynK1 CYS 39 HB2 -0.43 0.02 0.04 -0.04 2.97 2.57 2fynK1 CYS 39 HB3 -0.20 -0.09 0.10 -0.04 2.97 2.73 2fynK1 HIS 40 H -0.05 0.40 0.08 -0.55 8.41 8.30 2fynK1 HIS 40 HA 0.07 0.13 0.71 -0.75 4.63 4.79 2fynK1 HIS 40 HB2 0.20 -0.08 -0.07 -0.04 3.26 3.27 2fynK1 HIS 40 HB3 0.14 0.02 -0.00 -0.04 3.20 3.32 2fynK1 HIS 40 HD2 0.07 -0.06 0.01 -0.04 6.97 6.94 2fynK1 HIS 40 HE1 0.01 -0.03 0.03 -0.04 7.75 7.72 2fynK1 GLY 41 H 0.19 0.06 0.05 -0.55 8.43 8.18 2fynK1 GLY 41 HA2 0.23 0.32 0.53 -0.51 4.01 4.59 2fynK1 GLY 41 HA3 0.14 -0.08 -0.14 -0.51 4.01 3.42 2fynK1 MET 42 H 0.11 0.63 0.01 -0.55 8.47 8.67 2fynK1 MET 42 HA -0.08 -0.15 0.52 -0.75 4.52 4.06 2fynK1 MET 42 HB2 -0.29 0.07 -0.06 -0.04 2.15 1.83 2fynK1 MET 42 HB3 -0.30 -0.01 0.17 -0.04 2.03 1.84 2fynK1 MET 42 HG2 -0.25 0.04 0.03 -0.04 2.63 2.41 2fynK1 MET 42 HG3 -0.72 0.07 -0.31 -0.04 2.56 1.56 2fynK1 MET 42 HE3 -1.15 -0.00 -0.09 -0.04 2.10 0.81 2fynK1 LYS 43 H -0.03 0.10 0.01 -0.55 8.42 7.94 2fynK1 LYS 43 HA -0.03 0.36 0.17 -0.75 4.32 4.07 2fynK1 LYS 43 HB2 -0.19 0.05 0.03 -0.04 1.87 1.72 2fynK1 LYS 43 HB3 0.11 -0.02 0.04 -0.04 1.79 1.88 2fynK1 LYS 43 HG2 -0.45 -0.20 -0.05 -0.04 1.46 0.72 2fynK1 LYS 43 HG3 -1.51 0.07 -0.22 -0.04 1.46 -0.24 2fynK1 LYS 43 HD2 -0.59 0.03 0.01 -0.04 1.69 1.10 2fynK1 LYS 43 HD3 -0.35 -0.05 0.00 -0.04 1.68 1.24 2fynK1 LYS 43 HE2 -0.62 -0.01 -0.05 -0.04 2.99 2.27 2fynK1 LYS 43 HE3 -0.73 0.03 -0.06 -0.04 2.99 2.19 2fynK1 PHE 44 H -0.14 -0.02 -0.46 -0.55 8.34 7.17 2fynK1 PHE 44 HA -0.36 0.20 0.83 -0.75 4.62 4.54 2fynK1 PHE 44 HB2 -0.14 -0.05 -0.02 -0.04 3.15 2.90 2fynK1 PHE 44 HB3 -0.14 0.05 0.12 -0.04 3.06 3.04 2fynK1 PHE 44 HD2 -0.13 -0.02 -0.04 -0.04 7.28 7.05 2fynK1 PHE 44 HE2 -0.07 0.00 -0.05 -0.04 7.38 7.22 2fynK1 PHE 44 HZ -0.07 0.02 -0.04 -0.04 7.32 7.19 2fynK1 VAL 45 H 0.04 0.66 -0.00 -0.55 8.24 8.39 2fynK1 VAL 45 HA 0.07 0.24 0.89 -0.75 4.13 4.58 2fynK1 VAL 45 HB 0.15 -0.05 0.17 -0.04 2.12 2.35 2fynK1 VAL 45 HG13 0.16 -0.00 -0.19 -0.04 0.97 0.90 2fynK1 VAL 45 HG23 -0.19 -0.01 -0.00 -0.04 0.95 0.71 2fynK1 PRO 46 HA 0.03 0.13 0.40 -0.51 4.44 4.49 2fynK1 PRO 46 HB2 -0.04 -0.05 -0.03 -0.04 2.28 2.12 2fynK1 PRO 46 HB3 -0.10 0.07 -0.02 -0.04 2.02 1.93 2fynK1 PRO 46 HG2 0.07 -0.10 0.11 -0.04 2.03 2.07 2fynK1 PRO 46 HG3 0.08 0.06 0.06 -0.04 2.03 2.19 2fynK1 PRO 46 HD2 0.07 0.10 0.27 -0.04 3.68 4.08 2fynK1 PRO 46 HD3 0.24 0.32 0.18 -0.04 3.65 4.34 2fynK1 ILE 47 H -0.17 0.87 0.36 -0.55 8.25 8.76 2fynK1 ILE 47 HA -0.28 0.03 0.38 -0.75 4.18 3.56 2fynK1 ILE 47 HB -0.17 0.00 0.14 -0.04 1.89 1.83 2fynK1 ILE 47 HG12 -1.30 -0.06 -0.04 -0.04 1.49 0.05 2fynK1 ILE 47 HG13 -0.41 0.24 -0.07 -0.04 1.21 0.93 2fynK1 ILE 47 HG23 -0.23 -0.03 -0.04 -0.04 0.93 0.59 2fynK1 ILE 47 HD13 -0.28 0.01 -0.18 -0.04 0.88 0.40 2fynK1 ARG 48 H -0.05 0.42 -0.10 -0.55 8.46 8.17 2fynK1 ARG 48 HA -0.01 -0.05 0.34 -0.75 4.34 3.87 2fynK1 ARG 48 HB2 -0.00 -0.10 0.06 -0.04 1.90 1.82 2fynK1 ARG 48 HB3 -0.03 0.17 0.02 -0.04 1.80 1.92 2fynK1 ARG 48 HG2 -0.04 0.01 0.02 -0.04 1.67 1.61 2fynK1 ARG 48 HG3 -0.01 -0.04 -0.12 -0.04 1.67 1.45 2fynK1 ARG 48 HD2 0.02 -0.05 -0.28 -0.04 3.22 2.87 2fynK1 ARG 48 HD3 -0.00 -0.04 -0.07 -0.04 3.22 3.06 2fynK1 SER 49 H 0.10 0.67 -0.64 -0.55 8.46 8.04 2fynK1 SER 49 HA 0.13 -0.00 0.50 -0.75 4.49 4.37 2fynK1 SER 49 HB2 0.26 -0.03 0.06 -0.04 3.95 4.20 2fynK1 SER 49 HB3 0.09 -0.04 0.07 -0.04 3.93 4.01 2fynK1 LEU 50 H 0.12 0.66 -0.22 -0.55 8.37 8.38 2fynK1 LEU 50 HA -0.03 0.02 0.36 -0.75 4.35 3.95 2fynK1 LEU 50 HB2 -0.04 0.06 0.08 -0.04 1.64 1.69 2fynK1 LEU 50 HB3 -0.09 -0.13 0.02 -0.04 1.64 1.40 2fynK1 LEU 50 HG 0.19 0.12 0.11 -0.04 1.64 2.01 2fynK1 LEU 50 HD13 -0.30 -0.01 0.02 -0.04 0.93 0.60 2fynK1 LEU 50 HD23 0.09 -0.02 -0.01 -0.04 0.89 0.91 2fynK1 SER 51 H 0.03 0.27 -0.46 -0.55 8.46 7.75 2fynK1 SER 51 HA -0.02 0.26 0.51 -0.75 4.49 4.48 2fynK1 SER 51 HB2 0.02 0.09 0.03 -0.04 3.95 4.05 2fynK1 SER 51 HB3 0.00 -0.10 0.01 -0.04 3.93 3.80 2fynK1 GLU 52 H 0.07 0.11 -0.10 -0.55 8.60 8.14 2fynK1 GLU 52 HA 0.05 -0.02 0.37 -0.75 4.29 3.94 2fynK1 GLU 52 HB2 0.18 0.21 0.14 -0.04 2.09 2.58 2fynK1 GLU 52 HB3 0.12 0.08 -0.01 -0.04 1.99 2.14 2fynK1 GLU 52 HG2 0.05 -0.03 0.05 -0.04 2.34 2.38 2fynK1 GLU 52 HG3 0.07 0.01 0.07 -0.04 2.34 2.44 2fynK1 PRO 53 HA 0.03 0.04 0.53 -0.51 4.44 4.53 2fynK1 PRO 53 HB2 0.05 -0.01 0.04 -0.04 2.28 2.32 2fynK1 PRO 53 HB3 0.03 0.04 0.13 -0.04 2.02 2.18 2fynK1 PRO 53 HG2 0.06 0.03 0.07 -0.04 2.03 2.15 2fynK1 PRO 53 HG3 0.04 0.02 0.08 -0.04 2.03 2.12 2fynK1 PRO 53 HD2 0.05 0.06 0.22 -0.04 3.68 3.98 2fynK1 PRO 53 HD3 0.03 0.13 0.19 -0.04 3.65 3.96 2fynK1 GLY 54 H 0.05 0.12 0.19 -0.55 8.43 8.24 2fynK1 GLY 54 HA2 0.13 -0.04 0.36 -0.51 4.01 3.96 2fynK1 GLY 54 HA3 0.17 0.11 0.68 -0.51 4.01 4.46 2fynK1 GLY 55 H -0.04 0.10 -0.07 -0.55 8.43 7.86 2fynK1 GLY 55 HA2 -0.67 0.07 0.60 -0.51 4.01 3.50 2fynK1 GLY 55 HA3 -0.67 0.17 0.26 -0.51 4.01 3.27 2fynK1 PRO 56 HA -0.33 0.05 0.37 -0.51 4.44 4.02 2fynK1 PRO 56 HB2 -0.33 0.11 0.03 -0.04 2.28 2.04 2fynK1 PRO 56 HB3 -0.31 -0.03 -0.05 -0.04 2.02 1.58 2fynK1 PRO 56 HG2 -0.81 0.07 0.02 -0.04 2.03 1.27 2fynK1 PRO 56 HG3 -0.77 -0.06 -0.02 -0.04 2.03 1.14 2fynK1 PRO 56 HD2 -0.92 0.29 0.14 -0.04 3.68 3.15 2fynK1 PRO 56 HD3 -2.70 0.11 0.16 -0.04 3.65 1.18 2fynK1 GLU 57 H -0.25 0.18 -0.36 -0.55 8.60 7.62 2fynK1 GLU 57 HA -0.08 0.27 0.23 -0.75 4.29 3.95 2fynK1 GLU 57 HB2 -0.11 0.04 -0.33 -0.04 2.09 1.65 2fynK1 GLU 57 HB3 -0.07 -0.08 0.21 -0.04 1.99 2.02 2fynK1 GLU 57 HG2 -0.02 0.18 -0.08 -0.04 2.34 2.37 2fynK1 GLU 57 HG3 -0.05 -0.08 0.01 -0.04 2.34 2.18 2fynK1 LEU 58 H -0.11 0.42 -0.08 -0.55 8.37 8.06 2fynK1 LEU 58 HA -0.07 0.14 0.60 -0.75 4.35 4.27 2fynK1 LEU 58 HB2 -0.05 -0.07 -0.14 -0.04 1.64 1.32 2fynK1 LEU 58 HB3 -0.03 -0.05 0.02 -0.04 1.64 1.53 2fynK1 LEU 58 HG -0.12 0.02 -0.10 -0.04 1.64 1.40 2fynK1 LEU 58 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.77 2fynK1 LEU 58 HD23 -0.10 0.03 -0.09 -0.04 0.89 0.69 2fynK1 PRO 59 HA -0.01 0.14 0.58 -0.51 4.44 4.64 2fynK1 PRO 59 HB2 -0.00 -0.09 0.05 -0.04 2.28 2.20 2fynK1 PRO 59 HB3 -0.01 0.12 0.12 -0.04 2.02 2.22 2fynK1 PRO 59 HG2 -0.01 -0.14 0.15 -0.04 2.03 2.00 2fynK1 PRO 59 HG3 -0.01 0.10 0.10 -0.04 2.03 2.18 2fynK1 PRO 59 HD2 -0.03 0.08 0.25 -0.04 3.68 3.94 2fynK1 PRO 59 HD3 -0.03 0.26 0.19 -0.04 3.65 4.03 2fynK1 GLU 60 H -0.00 0.23 0.16 -0.55 8.60 8.45 2fynK1 GLU 60 HA 0.00 0.08 0.28 -0.75 4.29 3.90 2fynK1 GLU 60 HB2 0.00 -0.02 0.10 -0.04 2.09 2.13 2fynK1 GLU 60 HB3 0.00 0.03 -0.03 -0.04 1.99 1.96 2fynK1 GLU 60 HG2 0.00 0.04 0.03 -0.04 2.34 2.37 2fynK1 GLU 60 HG3 0.00 0.04 0.07 -0.04 2.34 2.40 2fynK1 ASP 61 H 0.00 0.10 -0.26 -0.55 8.40 7.69 2fynK1 ASP 61 HA 0.01 0.10 0.40 -0.75 4.63 4.39 2fynK1 ASP 61 HB2 0.01 0.06 -0.01 -0.04 2.71 2.73 2fynK1 ASP 61 HB3 0.00 0.03 0.06 -0.04 2.70 2.76 2fynK1 GLN 62 H 0.01 0.40 -0.19 -0.55 8.47 8.14 2fynK1 GLN 62 HA 0.03 0.08 0.47 -0.75 4.36 4.20 2fynK1 GLN 62 HB2 0.01 0.14 0.12 -0.04 2.15 2.38 2fynK1 GLN 62 HB3 0.04 0.01 -0.03 -0.04 2.02 2.00 2fynK1 GLN 62 HG2 0.02 0.01 0.01 -0.04 2.40 2.39 2fynK1 GLN 62 HG3 0.01 -0.06 0.05 -0.04 2.39 2.34 2fynK1 GLN 62 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 2fynK1 GLN 62 HE22 0.03 0.00 -0.01 -0.04 7.69 7.67 2fynK1 VAL 63 H 0.01 0.45 -0.13 -0.55 8.24 8.03 2fynK1 VAL 63 HA 0.02 0.03 0.31 -0.75 4.13 3.74 2fynK1 VAL 63 HB 0.00 0.03 -0.01 -0.04 2.12 2.10 2fynK1 VAL 63 HG13 -0.03 0.01 -0.21 -0.04 0.97 0.70 2fynK1 VAL 63 HG23 -0.03 0.01 -0.27 -0.04 0.95 0.62 2fynK1 ARG 64 H 0.03 0.72 -0.28 -0.55 8.46 8.38 2fynK1 ARG 64 HA 0.03 -0.03 0.32 -0.75 4.34 3.92 2fynK1 ARG 64 HB2 0.01 0.08 0.07 -0.04 1.90 2.03 2fynK1 ARG 64 HB3 0.02 0.09 0.04 -0.04 1.80 1.91 2fynK1 ARG 64 HG2 0.02 0.04 -0.07 -0.04 1.67 1.62 2fynK1 ARG 64 HG3 0.01 -0.07 0.02 -0.04 1.67 1.59 2fynK1 ARG 64 HD2 0.01 0.02 -0.05 -0.04 3.22 3.16 2fynK1 ARG 64 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.13 2fynK1 ALA 65 H 0.05 0.29 -0.34 -0.55 8.40 7.85 2fynK1 ALA 65 HA 0.02 0.02 0.45 -0.75 4.34 4.07 2fynK1 ALA 65 HB3 0.03 0.02 0.16 -0.04 1.41 1.58 2fynK1 TYR 66 H 0.17 0.85 0.01 -0.55 8.29 8.77 2fynK1 TYR 66 HA -0.03 -0.01 0.38 -0.75 4.56 4.15 2fynK1 TYR 66 HB2 0.03 -0.02 0.05 -0.04 3.06 3.08 2fynK1 TYR 66 HB3 0.05 0.10 0.20 -0.04 2.98 3.28 2fynK1 TYR 66 HD2 0.16 0.02 -0.31 -0.04 7.15 6.98 2fynK1 TYR 66 HE2 0.54 -0.00 -0.09 -0.04 6.85 7.25 2fynK1 ALA 67 H 0.28 0.61 -0.09 -0.55 8.40 8.65 2fynK1 ALA 67 HA 0.57 -0.08 0.17 -0.75 4.34 4.25 2fynK1 ALA 67 HB3 0.10 0.02 -0.26 -0.04 1.41 1.23 2fynK1 THR 68 H 0.06 0.30 -1.26 -0.55 8.28 6.82 2fynK1 THR 68 HA 0.03 -0.07 0.59 -0.75 4.39 4.18 2fynK1 THR 68 HB -0.04 0.12 0.18 -0.04 4.32 4.54 2fynK1 THR 68 HG23 -0.02 -0.06 0.01 -0.04 1.22 1.11 2fynK1 GLN 69 H -0.24 0.53 0.15 -0.55 8.47 8.37 2fynK1 GLN 69 HA -0.19 -0.02 0.40 -0.75 4.36 3.80 2fynK1 GLN 69 HB2 -0.44 -0.03 0.03 -0.04 2.15 1.67 2fynK1 GLN 69 HB3 -0.34 -0.05 0.14 -0.04 2.02 1.72 2fynK1 GLN 69 HG2 -0.67 0.52 0.19 -0.04 2.40 2.41 2fynK1 GLN 69 HG3 -1.66 -0.06 -0.07 -0.04 2.39 0.55 2fynK1 GLN 69 HE21 -0.77 -0.06 -0.02 -0.04 6.97 6.08 2fynK1 GLN 69 HE22 -0.97 0.02 0.05 -0.04 7.69 6.75 2fynK1 PHE 70 H -0.24 0.16 -0.46 -0.55 8.34 7.25 2fynK1 PHE 70 HA 0.00 0.04 0.46 -0.75 4.62 4.36 2fynK1 PHE 70 HB2 0.01 0.08 0.01 -0.04 3.15 3.21 2fynK1 PHE 70 HB3 0.02 -0.03 -0.07 -0.04 3.06 2.94 2fynK1 PHE 70 HD2 0.06 0.09 -0.03 -0.04 7.28 7.36 2fynK1 PHE 70 HE2 0.38 -0.01 -0.11 -0.04 7.38 7.59 2fynK1 PHE 70 HZ 0.57 -0.03 -0.07 -0.04 7.32 7.75 2fynK1 THR 71 H 0.15 0.14 0.11 -0.55 8.28 8.13 2fynK1 THR 71 HA 0.05 0.34 0.90 -0.75 4.39 4.92 2fynK1 THR 71 HB 0.04 -0.04 0.23 -0.04 4.32 4.51 2fynK1 THR 71 HG23 0.02 -0.02 -0.03 -0.04 1.22 1.14 2fynK1 VAL 72 H 0.05 0.44 -0.00 -0.55 8.24 8.18 2fynK1 VAL 72 HA 0.01 0.12 0.65 -0.75 4.13 4.15 2fynK1 VAL 72 HB 0.02 0.10 -0.07 -0.04 2.12 2.12 2fynK1 VAL 72 HG13 -0.02 -0.02 -0.14 -0.04 0.97 0.74 2fynK1 VAL 72 HG23 0.02 0.01 -0.15 -0.04 0.95 0.78 2fynK1 THR 73 H -0.02 0.18 0.06 -0.55 8.28 7.95 2fynK1 THR 73 HA -0.00 0.13 0.65 -0.75 4.39 4.42 2fynK1 THR 73 HB -0.01 -0.04 0.08 -0.04 4.32 4.31 2fynK1 THR 73 HG23 -0.00 -0.00 -0.23 -0.04 1.22 0.95 2fynK1 ASP 74 H -0.00 0.43 -0.05 -0.55 8.40 8.24 2fynK1 ASP 74 HA -0.01 0.01 0.33 -0.75 4.63 4.21 2fynK1 ASP 74 HB2 -0.00 0.16 0.09 -0.04 2.71 2.92 2fynK1 ASP 74 HB3 -0.00 -0.10 0.15 -0.04 2.70 2.70 2fynK1 GLU 75 H -0.00 0.12 0.18 -0.55 8.60 8.35 2fynK1 GLU 75 HA 0.00 0.18 0.37 -0.75 4.29 4.09 2fynK1 GLU 75 HB2 0.00 -0.06 0.08 -0.04 2.09 2.07 2fynK1 GLU 75 HB3 0.00 0.04 0.06 -0.04 1.99 2.05 2fynK1 GLU 75 HG2 0.01 0.02 0.05 -0.04 2.34 2.38 2fynK1 GLU 75 HG3 -0.00 0.10 0.07 -0.04 2.34 2.47 2fynK1 GLU 76 H -0.00 -0.06 -0.21 -0.55 8.60 7.78 2fynK1 GLU 76 HA 0.00 0.19 0.64 -0.75 4.29 4.38 2fynK1 GLU 76 HB2 -0.00 -0.09 0.09 -0.04 2.09 2.05 2fynK1 GLU 76 HB3 0.00 0.05 0.00 -0.04 1.99 2.00 2fynK1 GLU 76 HG2 0.00 0.06 -0.03 -0.04 2.34 2.33 2fynK1 GLU 76 HG3 -0.00 -0.11 -0.04 -0.04 2.34 2.15 2fynK1 THR 77 H 0.00 -0.04 -0.04 -0.55 8.28 7.65 2fynK1 THR 77 HA 0.00 0.12 0.49 -0.75 4.39 4.25 2fynK1 THR 77 HB 0.00 0.03 0.07 -0.04 4.32 4.39 2fynK1 THR 77 HG23 0.00 -0.01 0.04 -0.04 1.22 1.22 2fynK1 GLY 78 H 0.00 0.32 -0.06 -0.55 8.43 8.14 2fynK1 GLY 78 HA2 0.00 0.09 0.21 -0.51 4.01 3.81 2fynK1 GLY 78 HA3 0.00 0.17 0.72 -0.51 4.01 4.39 2fynK1 GLU 79 H 0.00 -0.05 -0.29 -0.55 8.60 7.71 2fynK1 GLU 79 HA 0.00 0.14 0.73 -0.75 4.29 4.41 2fynK1 GLU 79 HB2 0.00 -0.07 0.05 -0.04 2.09 2.02 2fynK1 GLU 79 HB3 0.00 0.09 0.03 -0.04 1.99 2.08 2fynK1 GLU 79 HG2 0.00 -0.00 -0.01 -0.04 2.34 2.29 2fynK1 GLU 79 HG3 0.00 0.04 -0.07 -0.04 2.34 2.27 2fynK1 ASP 80 H 0.00 0.08 0.17 -0.55 8.40 8.10 2fynK1 ASP 80 HA 0.00 0.19 0.58 -0.75 4.63 4.66 2fynK1 ASP 80 HB2 0.01 -0.06 0.09 -0.04 2.71 2.70 2fynK1 ASP 80 HB3 0.01 0.06 0.10 -0.04 2.70 2.83 2fynK1 ARG 81 H 0.01 0.53 0.35 -0.55 8.46 8.80 2fynK1 ARG 81 HA 0.01 0.01 0.45 -0.75 4.34 4.06 2fynK1 ARG 81 HB2 0.01 -0.15 0.21 -0.04 1.90 1.92 2fynK1 ARG 81 HB3 0.00 0.14 -0.05 -0.04 1.80 1.86 2fynK1 ARG 81 HG2 0.01 -0.08 -0.17 -0.04 1.67 1.38 2fynK1 ARG 81 HG3 0.01 0.47 -0.19 -0.04 1.67 1.92 2fynK1 ARG 81 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.15 2fynK1 ARG 81 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.11 2fynK1 GLU 82 H 0.01 0.01 0.17 -0.55 8.60 8.24 2fynK1 GLU 82 HA 0.02 0.30 0.57 -0.75 4.29 4.43 2fynK1 GLU 82 HB2 0.01 -0.11 -0.01 -0.04 2.09 1.94 2fynK1 GLU 82 HB3 0.01 0.10 0.17 -0.04 1.99 2.23 2fynK1 GLU 82 HG2 0.00 -0.02 0.07 -0.04 2.34 2.35 2fynK1 GLU 82 HG3 0.00 -0.08 0.07 -0.04 2.34 2.29 2fynK1 GLY 83 H 0.06 0.35 0.32 -0.55 8.43 8.61 2fynK1 GLY 83 HA2 0.05 -0.04 0.87 -0.51 4.01 4.38 2fynK1 GLY 83 HA3 0.14 0.20 0.39 -0.51 4.01 4.23 2fynK1 LYS 84 H 0.01 0.05 0.10 -0.55 8.42 8.02 2fynK1 LYS 84 HA 0.02 0.23 0.56 -0.75 4.32 4.37 2fynK1 LYS 84 HB2 -0.02 -0.11 0.03 -0.04 1.87 1.73 2fynK1 LYS 84 HB3 -0.01 0.02 0.13 -0.04 1.79 1.88 2fynK1 LYS 84 HG2 0.00 0.06 -0.06 -0.04 1.46 1.42 2fynK1 LYS 84 HG3 -0.00 0.05 -0.04 -0.04 1.46 1.43 2fynK1 LYS 84 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.57 2fynK1 LYS 84 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 2fynK1 LYS 84 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 2fynK1 LYS 84 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2fynK1 PRO 85 HA -0.04 0.21 0.63 -0.51 4.44 4.73 2fynK1 PRO 85 HB2 -0.02 -0.04 -0.01 -0.04 2.28 2.17 2fynK1 PRO 85 HB3 0.00 0.12 -0.20 -0.04 2.02 1.90 2fynK1 PRO 85 HG2 -0.01 0.02 -0.05 -0.04 2.03 1.94 2fynK1 PRO 85 HG3 0.00 0.03 -0.02 -0.04 2.03 2.01 2fynK1 PRO 85 HD2 -0.00 0.07 0.18 -0.04 3.68 3.89 2fynK1 PRO 85 HD3 0.02 0.25 0.10 -0.04 3.65 3.98 2fynK1 THR 86 H -0.04 0.05 -0.47 -0.55 8.28 7.27 2fynK1 THR 86 HA -0.08 0.15 0.67 -0.75 4.39 4.37 2fynK1 THR 86 HB -0.06 0.03 0.12 -0.04 4.32 4.37 2fynK1 THR 86 HG23 -0.03 -0.00 -0.05 -0.04 1.22 1.10 2fynK1 ASP 87 H -0.09 0.22 -0.54 -0.55 8.40 7.44 2fynK1 ASP 87 HA -0.16 0.16 0.74 -0.75 4.63 4.62 2fynK1 ASP 87 HB2 -0.08 0.21 0.03 -0.04 2.71 2.83 2fynK1 ASP 87 HB3 -0.09 0.15 0.01 -0.04 2.70 2.72 2fynK1 HIS 88 H -0.05 0.14 0.10 -0.55 8.41 8.05 2fynK1 HIS 88 HA -0.05 0.07 0.66 -0.75 4.63 4.56 2fynK1 HIS 88 HB2 -0.05 -0.09 0.06 -0.04 3.26 3.15 2fynK1 HIS 88 HB3 0.00 0.15 -0.11 -0.04 3.20 3.20 2fynK1 HIS 88 HD2 -0.00 -0.06 -0.00 -0.04 6.97 6.86 2fynK1 HIS 88 HE1 0.04 0.02 -0.11 -0.04 7.75 7.66 2fynK1 PHE 89 H 0.27 0.48 0.12 -0.55 8.34 8.66 2fynK1 PHE 89 HA -0.37 0.04 0.30 -0.75 4.62 3.83 2fynK1 PHE 89 HB2 -0.01 -0.09 -0.11 -0.04 3.15 2.90 2fynK1 PHE 89 HB3 0.02 0.07 -0.03 -0.04 3.06 3.08 2fynK1 PHE 89 HD2 0.12 0.21 0.03 -0.04 7.28 7.61 2fynK1 PHE 89 HE2 0.32 0.00 -0.13 -0.04 7.38 7.54 2fynK1 PHE 89 HZ 0.10 -0.04 -0.04 -0.04 7.32 7.30 2fynK1 PRO 90 HA -0.07 0.06 0.39 -0.51 4.44 4.30 2fynK1 PRO 90 HB2 0.06 0.15 0.05 -0.04 2.28 2.50 2fynK1 PRO 90 HB3 0.01 -0.00 0.09 -0.04 2.02 2.08 2fynK1 PRO 90 HG2 0.17 0.07 -0.03 -0.04 2.03 2.19 2fynK1 PRO 90 HG3 0.20 0.07 0.02 -0.04 2.03 2.28 2fynK1 PRO 90 HD2 0.11 0.03 0.14 -0.04 3.68 3.93 2fynK1 PRO 90 HD3 -0.69 0.13 0.15 -0.04 3.65 3.20 2fynK1 HIS 91 H -0.04 0.12 0.11 -0.55 8.41 8.05 2fynK1 HIS 91 HA -0.03 -0.10 0.51 -0.75 4.63 4.25 2fynK1 HIS 91 HB2 0.00 0.07 0.00 -0.04 3.26 3.29 2fynK1 HIS 91 HB3 -0.01 0.04 0.09 -0.04 3.20 3.28 2fynK1 HIS 91 HD2 -0.02 0.04 0.02 -0.04 6.97 6.97 2fynK1 HIS 91 HE1 -0.15 0.03 -0.00 -0.04 7.75 7.58 2fynK1 SER 92 H 0.08 0.06 0.09 -0.55 8.46 8.14 2fynK1 SER 92 HA 0.11 0.04 0.21 -0.75 4.49 4.10 2fynK1 SER 92 HB2 0.05 -0.03 0.07 -0.04 3.95 4.01 2fynK1 SER 92 HB3 0.05 0.30 0.02 -0.04 3.93 4.26 2fynK1 ALA 93 H 0.06 0.23 -0.10 -0.55 8.40 8.03 2fynK1 ALA 93 HA 0.05 -0.03 0.35 -0.75 4.34 3.95 2fynK1 ALA 93 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 2fynK1 LEU 94 H -0.03 0.36 0.10 -0.55 8.37 8.26 2fynK1 LEU 94 HA -0.02 0.05 0.67 -0.75 4.35 4.30 2fynK1 LEU 94 HB2 -0.06 0.08 0.15 -0.04 1.64 1.76 2fynK1 LEU 94 HB3 -0.10 0.01 0.22 -0.04 1.64 1.73 2fynK1 LEU 94 HG -0.05 -0.19 -0.15 -0.04 1.64 1.21 2fynK1 LEU 94 HD13 -0.02 0.01 0.02 -0.04 0.93 0.89 2fynK1 LEU 94 HD23 -0.09 0.02 -0.01 -0.04 0.89 0.77 2fynK1 GLU 95 H 0.01 0.19 0.16 -0.55 8.60 8.41 2fynK1 GLU 95 HA 0.02 0.13 0.20 -0.75 4.29 3.88 2fynK1 GLU 95 HB2 0.02 -0.01 0.06 -0.04 2.09 2.11 2fynK1 GLU 95 HB3 0.02 0.05 0.15 -0.04 1.99 2.16 2fynK1 GLU 95 HG2 0.01 0.02 0.08 -0.04 2.34 2.41 2fynK1 GLU 95 HG3 0.01 -0.12 0.02 -0.04 2.34 2.21 2fynK1 ASN 96 H -0.00 0.05 -0.34 -0.55 8.53 7.70 2fynK1 ASN 96 HA 0.03 0.20 0.86 -0.75 4.76 5.09 2fynK1 ASN 96 HB2 0.03 -0.01 0.13 -0.04 2.88 2.99 2fynK1 ASN 96 HB3 0.02 -0.04 -0.02 -0.04 2.79 2.71 2fynK1 ASN 96 HD21 -0.05 0.06 -0.06 -0.04 7.03 6.94 2fynK1 ASN 96 HD22 -0.01 -0.04 -0.01 -0.04 7.74 7.65 2fynK1 ALA 97 H 0.00 0.74 -0.04 -0.55 8.40 8.55 2fynK1 ALA 97 HA 0.08 0.07 0.61 -0.75 4.34 4.34 2fynK1 ALA 97 HB3 -0.27 0.01 -0.03 -0.04 1.41 1.08 2fynK1 PRO 98 HA 0.08 0.07 0.50 -0.51 4.44 4.59 2fynK1 PRO 98 HB2 0.05 0.06 0.00 -0.04 2.28 2.34 2fynK1 PRO 98 HB3 0.07 0.04 0.05 -0.04 2.02 2.15 2fynK1 PRO 98 HG2 -0.01 -0.01 -0.05 -0.04 2.03 1.92 2fynK1 PRO 98 HG3 0.07 0.03 0.02 -0.04 2.03 2.11 2fynK1 PRO 98 HD2 0.47 0.04 0.18 -0.04 3.68 4.33 2fynK1 PRO 98 HD3 0.14 0.25 0.19 -0.04 3.65 4.19 2fynK1 ASP 99 H 0.04 0.10 0.14 -0.55 8.40 8.14 2fynK1 ASP 99 HA 0.06 0.03 0.44 -0.75 4.63 4.42 2fynK1 ASP 99 HB2 -0.02 0.09 0.13 -0.04 2.71 2.87 2fynK1 ASP 99 HB3 0.03 -0.02 0.01 -0.04 2.70 2.68 2fynK1 LEU 100 H -0.01 0.60 0.21 -0.55 8.37 8.63 2fynK1 LEU 100 HA -0.08 0.18 0.77 -0.75 4.35 4.47 2fynK1 LEU 100 HB2 -0.11 0.10 0.06 -0.04 1.64 1.65 2fynK1 LEU 100 HB3 -0.12 -0.06 0.11 -0.04 1.64 1.53 2fynK1 LEU 100 HG -0.08 0.09 -0.04 -0.04 1.64 1.56 2fynK1 LEU 100 HD13 0.07 -0.01 -0.05 -0.04 0.93 0.89 2fynK1 LEU 100 HD23 -0.42 0.01 -0.20 -0.04 0.89 0.24 2fynK1 SER 101 H -0.04 0.00 -0.22 -0.55 8.46 7.66 2fynK1 SER 101 HA -0.17 0.13 0.23 -0.75 4.49 3.92 2fynK1 SER 101 HB2 0.18 -0.04 -0.01 -0.04 3.95 4.03 2fynK1 SER 101 HB3 0.10 0.17 -0.12 -0.04 3.93 4.04 2fynK1 LEU 102 H -0.01 0.09 -0.23 -0.55 8.37 7.67 2fynK1 LEU 102 HA -0.12 0.31 0.92 -0.75 4.35 4.71 2fynK1 LEU 102 HB2 -0.06 -0.00 -0.01 -0.04 1.64 1.53 2fynK1 LEU 102 HB3 -0.10 -0.01 0.12 -0.04 1.64 1.61 2fynK1 LEU 102 HG -0.12 0.02 -0.30 -0.04 1.64 1.21 2fynK1 LEU 102 HD13 -0.22 -0.01 -0.06 -0.04 0.93 0.60 2fynK1 LEU 102 HD23 -0.17 0.03 -0.01 -0.04 0.89 0.70 2fynK1 MET 103 H -0.07 0.37 -0.52 -0.55 8.47 7.70 2fynK1 MET 103 HA -0.01 0.07 0.31 -0.75 4.52 4.14 2fynK1 MET 103 HB2 -0.04 0.10 0.07 -0.04 2.15 2.23 2fynK1 MET 103 HB3 -0.05 0.09 0.04 -0.04 2.03 2.08 2fynK1 MET 103 HG2 -0.01 0.02 -0.09 -0.04 2.63 2.51 2fynK1 MET 103 HG3 0.06 -0.04 -0.26 -0.04 2.56 2.28 2fynK1 MET 103 HE3 -0.01 0.05 -0.09 -0.04 2.10 2.01 2fynK1 ALA 104 H -0.07 0.30 -0.28 -0.55 8.40 7.81 2fynK1 ALA 104 HA 0.04 0.13 0.32 -0.75 4.34 4.08 2fynK1 ALA 104 HB3 -0.04 0.01 -0.08 -0.04 1.41 1.26 2fynK1 LYS 105 H -0.03 0.15 -0.78 -0.55 8.42 7.20 2fynK1 LYS 105 HA -0.03 0.10 0.84 -0.75 4.32 4.47 2fynK1 LYS 105 HB2 -0.08 -0.02 -0.13 -0.04 1.87 1.60 2fynK1 LYS 105 HB3 -0.07 0.03 -0.11 -0.04 1.79 1.60 2fynK1 LYS 105 HG2 -0.06 -0.04 0.03 -0.04 1.46 1.35 2fynK1 LYS 105 HG3 -0.08 -0.01 -0.14 -0.04 1.46 1.19 2fynK1 LYS 105 HD2 -0.12 0.07 -0.12 -0.04 1.69 1.49 2fynK1 LYS 105 HD3 -0.09 -0.01 -0.05 -0.04 1.68 1.49 2fynK1 LYS 105 HE2 -0.08 -0.05 -0.03 -0.04 2.99 2.80 2fynK1 LYS 105 HE3 -0.09 -0.04 -0.08 -0.04 2.99 2.73 2fynK1 ALA 106 H -0.03 0.11 0.05 -0.55 8.40 7.99 2fynK1 ALA 106 HA -0.03 0.12 0.63 -0.75 4.34 4.31 2fynK1 ALA 106 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.43 2fynK1 ARG 107 H -0.02 0.15 -0.64 -0.55 8.46 7.39 2fynK1 ARG 107 HA -0.10 0.12 0.62 -0.75 4.34 4.23 2fynK1 ARG 107 HB2 0.01 -0.06 -0.07 -0.04 1.90 1.74 2fynK1 ARG 107 HB3 -0.33 0.04 -0.10 -0.04 1.80 1.36 2fynK1 ARG 107 HG2 -0.03 0.05 -0.70 -0.04 1.67 0.96 2fynK1 ARG 107 HG3 0.07 -0.03 -0.14 -0.04 1.67 1.53 2fynK1 ARG 107 HD2 -0.68 -0.04 -0.04 -0.04 3.22 2.42 2fynK1 ARG 107 HD3 -0.19 0.07 0.11 -0.04 3.22 3.16 2fynK1 ALA 108 H -0.08 0.22 0.07 -0.55 8.40 8.06 2fynK1 ALA 108 HA -0.02 0.27 0.84 -0.75 4.34 4.67 2fynK1 ALA 108 HB3 -0.00 0.00 -0.00 -0.04 1.41 1.37 2fynK1 GLY 109 H -0.01 0.89 0.32 -0.55 8.43 9.08 2fynK1 GLY 109 HA2 -0.18 0.21 0.81 -0.51 4.01 4.34 2fynK1 GLY 109 HA3 -0.14 -0.01 0.24 -0.51 4.01 3.60 2fynK1 PHE 110 H -0.07 0.17 -0.02 -0.55 8.34 7.86 2fynK1 PHE 110 HA -0.11 0.19 0.78 -0.75 4.62 4.72 2fynK1 PHE 110 HB2 -0.05 0.16 -0.01 -0.04 3.15 3.21 2fynK1 PHE 110 HB3 -0.02 -0.02 -0.26 -0.04 3.06 2.72 2fynK1 PHE 110 HD2 -0.00 -0.07 -0.32 -0.04 7.28 6.84 2fynK1 PHE 110 HE2 0.02 -0.09 -0.05 -0.04 7.38 7.22 2fynK1 PHE 110 HZ 0.01 -0.09 -0.04 -0.04 7.32 7.16 2fynK1 HIS 111 H -0.05 0.30 -0.05 -0.55 8.41 8.06 2fynK1 HIS 111 HA 0.06 0.06 0.74 -0.75 4.63 4.73 2fynK1 HIS 111 HB2 0.02 0.06 0.10 -0.04 3.26 3.40 2fynK1 HIS 111 HB3 0.02 0.02 0.02 -0.04 3.20 3.22 2fynK1 HIS 111 HD2 -0.03 0.10 -0.04 -0.04 6.97 6.95 2fynK1 HIS 111 HE1 -0.05 0.01 -0.09 -0.04 7.75 7.57 2fynK1 GLY 112 H 0.12 0.17 0.11 -0.55 8.43 8.28 2fynK1 GLY 112 HA2 0.09 -0.31 0.30 -0.51 4.01 3.59 2fynK1 GLY 112 HA3 0.08 -0.33 0.39 -0.51 4.01 3.64 2fynK1 PRO 113 HA 0.05 0.27 0.49 -0.51 4.44 4.74 2fynK1 PRO 113 HB2 0.02 0.10 0.14 -0.04 2.28 2.50 2fynK1 PRO 113 HB3 0.02 0.14 0.12 -0.04 2.02 2.26 2fynK1 PRO 113 HG2 0.03 -0.13 0.16 -0.04 2.03 2.05 2fynK1 PRO 113 HG3 0.01 0.19 0.07 -0.04 2.03 2.25 2fynK1 PRO 113 HD2 0.06 -0.37 0.24 -0.04 3.68 3.57 2fynK1 PRO 113 HD3 0.05 0.28 0.14 -0.04 3.65 4.09 2fynK1 MET 114 H 0.02 0.10 0.09 -0.55 8.47 8.14 2fynK1 MET 114 HA 0.02 0.21 0.46 -0.75 4.52 4.45 2fynK1 MET 114 HB2 0.01 0.02 0.11 -0.04 2.15 2.25 2fynK1 MET 114 HB3 0.02 -0.07 0.06 -0.04 2.03 2.00 2fynK1 MET 114 HG2 0.01 0.05 0.14 -0.04 2.63 2.78 2fynK1 MET 114 HG3 0.01 0.04 0.08 -0.04 2.56 2.65 2fynK1 MET 114 HE3 0.01 0.01 -0.04 -0.04 2.10 2.03 2fynK1 GLY 115 H 0.04 0.13 -1.30 -0.55 8.43 6.75 2fynK1 GLY 115 HA2 0.04 0.08 0.15 -0.51 4.01 3.77 2fynK1 GLY 115 HA3 0.02 0.22 0.60 -0.51 4.01 4.34 2fynK1 THR 116 H 0.04 -0.15 -0.30 -0.55 8.28 7.32 2fynK1 THR 116 HA 0.03 0.33 0.59 -0.75 4.39 4.58 2fynK1 THR 116 HB 0.03 0.09 0.09 -0.04 4.32 4.49 2fynK1 THR 116 HG23 0.02 0.04 -0.12 -0.04 1.22 1.12 2fynK1 GLY 117 H 0.06 0.03 -0.19 -0.55 8.43 7.78 2fynK1 GLY 117 HA2 0.07 -0.10 0.39 -0.51 4.01 3.86 2fynK1 GLY 117 HA3 0.05 0.26 0.34 -0.51 4.01 4.15 2fynK1 ILE 118 H 0.07 -0.01 -0.38 -0.55 8.25 7.37 2fynK1 ILE 118 HA 0.15 0.21 0.55 -0.75 4.18 4.34 2fynK1 ILE 118 HB 0.04 -0.08 0.04 -0.04 1.89 1.85 2fynK1 ILE 118 HG12 0.09 0.09 -0.01 -0.04 1.49 1.62 2fynK1 ILE 118 HG13 0.06 0.02 -0.10 -0.04 1.21 1.15 2fynK1 ILE 118 HG23 0.08 0.03 -0.00 -0.04 0.93 1.00 2fynK1 ILE 118 HD13 0.04 0.01 0.01 -0.04 0.88 0.89 2fynK1 SER 119 H 0.09 -0.10 -0.14 -0.55 8.46 7.77 2fynK1 SER 119 HA 0.09 0.18 0.45 -0.75 4.49 4.45 2fynK1 SER 119 HB2 0.09 0.01 -0.03 -0.04 3.95 3.98 2fynK1 SER 119 HB3 0.12 -0.06 -0.40 -0.04 3.93 3.54 2fynK1 GLN 120 H 0.10 -0.04 -0.45 -0.55 8.47 7.55 2fynK1 GLN 120 HA 0.08 0.29 0.49 -0.75 4.36 4.47 2fynK1 GLN 120 HB2 0.08 -0.18 0.09 -0.04 2.15 2.10 2fynK1 GLN 120 HB3 0.05 0.09 0.04 -0.04 2.02 2.17 2fynK1 GLN 120 HG2 0.03 -0.09 -0.12 -0.04 2.40 2.18 2fynK1 GLN 120 HG3 0.07 0.21 0.17 -0.04 2.39 2.79 2fynK1 GLN 120 HE21 0.05 -0.02 0.03 -0.04 6.97 6.98 2fynK1 GLN 120 HE22 0.01 0.06 0.10 -0.04 7.69 7.82 2fynK1 LEU 121 H 0.11 0.18 -0.23 -0.55 8.37 7.88 2fynK1 LEU 121 HA -0.04 0.06 0.38 -0.75 4.35 3.99 2fynK1 LEU 121 HB2 0.06 0.08 0.17 -0.04 1.64 1.90 2fynK1 LEU 121 HB3 0.23 0.10 0.11 -0.04 1.64 2.03 2fynK1 LEU 121 HG -0.34 0.01 -0.04 -0.04 1.64 1.23 2fynK1 LEU 121 HD13 -0.07 -0.00 0.05 -0.04 0.93 0.86 2fynK1 LEU 121 HD23 0.06 -0.00 0.01 -0.04 0.89 0.91 2fynK1 PHE 122 H 0.28 0.16 -0.50 -0.55 8.34 7.72 2fynK1 PHE 122 HA -0.05 0.20 0.84 -0.75 4.62 4.85 2fynK1 PHE 122 HB2 -0.03 0.05 0.03 -0.04 3.15 3.15 2fynK1 PHE 122 HB3 -0.04 -0.02 0.10 -0.04 3.06 3.06 2fynK1 PHE 122 HD2 -0.02 0.11 0.03 -0.04 7.28 7.36 2fynK1 PHE 122 HE2 -0.01 -0.03 -0.00 -0.04 7.38 7.30 2fynK1 PHE 122 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 2fynK1 ASN 123 H -0.05 0.19 -0.24 -0.55 8.53 7.88 2fynK1 ASN 123 HA -0.23 0.19 0.96 -0.75 4.76 4.92 2fynK1 ASN 123 HB2 -0.64 0.15 0.04 -0.04 2.88 2.39 2fynK1 ASN 123 HB3 -1.41 -0.09 0.11 -0.04 2.79 1.35 2fynK1 ASN 123 HD21 0.04 -0.08 -0.06 -0.04 7.03 6.89 2fynK1 ASN 123 HD22 0.06 0.13 -0.01 -0.04 7.74 7.89 2fynK1 GLY 124 H -0.10 0.27 0.01 -0.55 8.43 8.07 2fynK1 GLY 124 HA2 -0.05 0.08 0.35 -0.51 4.01 3.88 2fynK1 GLY 124 HA3 -0.06 -0.00 0.60 -0.51 4.01 4.04 2fynK1 ILE 125 H 0.03 0.12 0.22 -0.55 8.25 8.07 2fynK1 ILE 125 HA 0.07 0.23 0.84 -0.75 4.18 4.58 2fynK1 ILE 125 HB 0.03 -0.00 0.17 -0.04 1.89 2.05 2fynK1 ILE 125 HG12 0.00 0.08 0.04 -0.04 1.49 1.57 2fynK1 ILE 125 HG13 0.02 0.02 -0.01 -0.04 1.21 1.20 2fynK1 ILE 125 HG23 0.02 0.05 0.09 -0.04 0.93 1.05 2fynK1 ILE 125 HD13 -0.01 -0.05 -0.01 -0.04 0.88 0.77 2fynK1 GLY 126 H 0.15 0.08 0.00 -0.55 8.43 8.11 2fynK1 GLY 126 HA2 0.34 0.02 0.28 -0.51 4.01 4.13 2fynK1 GLY 126 HA3 0.50 0.09 0.32 -0.51 4.01 4.41 2fynK1 GLY 127 H 0.12 0.12 -0.09 -0.55 8.43 8.03 2fynK1 GLY 127 HA2 0.14 0.10 0.18 -0.51 4.01 3.92 2fynK1 GLY 127 HA3 0.08 0.24 0.17 -0.51 4.01 4.00 2fynK1 PRO 128 HA 0.13 0.11 0.38 -0.51 4.44 4.55 2fynK1 PRO 128 HB2 -0.26 0.00 -0.12 -0.04 2.28 1.86 2fynK1 PRO 128 HB3 -0.04 0.10 0.03 -0.04 2.02 2.07 2fynK1 PRO 128 HG2 0.31 -0.04 -0.01 -0.04 2.03 2.25 2fynK1 PRO 128 HG3 0.23 0.06 0.02 -0.04 2.03 2.30 2fynK1 PRO 128 HD2 0.18 -0.13 0.00 -0.04 3.68 3.69 2fynK1 PRO 128 HD3 0.08 0.29 0.17 -0.04 3.65 4.16 2fynK1 GLU 129 H 0.34 0.07 -0.41 -0.55 8.60 8.05 2fynK1 GLU 129 HA 0.39 0.03 0.36 -0.75 4.29 4.31 2fynK1 GLU 129 HB2 0.31 0.09 0.05 -0.04 2.09 2.50 2fynK1 GLU 129 HB3 0.20 0.11 -0.17 -0.04 1.99 2.09 2fynK1 GLU 129 HG2 0.35 0.05 0.07 -0.04 2.34 2.77 2fynK1 GLU 129 HG3 0.22 -0.16 0.18 -0.04 2.34 2.54 2fynK1 TYR 130 H 0.28 0.66 -0.18 -0.55 8.29 8.50 2fynK1 TYR 130 HA 0.04 -0.01 0.27 -0.75 4.56 4.11 2fynK1 TYR 130 HB2 0.02 0.05 -0.08 -0.04 3.06 3.01 2fynK1 TYR 130 HB3 0.07 0.12 0.03 -0.04 2.98 3.16 2fynK1 TYR 130 HD2 0.04 0.04 -0.16 -0.04 7.15 7.03 2fynK1 TYR 130 HE2 0.08 0.07 -0.15 -0.04 6.85 6.80 2fynK1 ILE 131 H 0.22 0.56 -0.24 -0.55 8.25 8.25 2fynK1 ILE 131 HA -0.12 0.01 0.31 -0.75 4.18 3.62 2fynK1 ILE 131 HB 0.15 0.06 0.05 -0.04 1.89 2.11 2fynK1 ILE 131 HG12 0.14 -0.02 -0.10 -0.04 1.49 1.48 2fynK1 ILE 131 HG13 0.23 0.22 -0.06 -0.04 1.21 1.56 2fynK1 ILE 131 HG23 0.07 -0.01 -0.16 -0.04 0.93 0.79 2fynK1 ILE 131 HD13 0.06 -0.03 -0.30 -0.04 0.88 0.56 2fynK1 TYR 132 H 0.25 0.54 -0.34 -0.55 8.29 8.20 2fynK1 TYR 132 HA 0.07 0.01 0.35 -0.75 4.56 4.24 2fynK1 TYR 132 HB2 0.23 -0.05 0.08 -0.04 3.06 3.28 2fynK1 TYR 132 HB3 0.10 0.31 0.29 -0.04 2.98 3.64 2fynK1 TYR 132 HD2 0.01 0.06 -0.23 -0.04 7.15 6.95 2fynK1 TYR 132 HE2 -0.16 0.06 -0.06 -0.04 6.85 6.66 2fynK1 SER 133 H 0.00 0.67 -0.02 -0.55 8.46 8.57 2fynK1 SER 133 HA -0.33 -0.02 0.30 -0.75 4.49 3.68 2fynK1 SER 133 HB2 -0.18 0.19 0.10 -0.04 3.95 4.02 2fynK1 SER 133 HB3 -0.12 0.01 -0.03 -0.04 3.93 3.75 2fynK1 VAL 134 H -0.34 0.62 -0.19 -0.55 8.24 7.77 2fynK1 VAL 134 HA -0.27 -0.08 0.35 -0.75 4.13 3.38 2fynK1 VAL 134 HB -0.22 0.11 0.03 -0.04 2.12 2.01 2fynK1 VAL 134 HG13 -0.15 -0.02 -0.06 -0.04 0.97 0.69 2fynK1 VAL 134 HG23 -0.74 0.09 -0.08 -0.04 0.95 0.18 2fynK1 LEU 135 H -0.13 0.42 -0.42 -0.55 8.37 7.68 2fynK1 LEU 135 HA 0.13 0.08 0.52 -0.75 4.35 4.33 2fynK1 LEU 135 HB2 -0.08 0.21 0.19 -0.04 1.64 1.92 2fynK1 LEU 135 HB3 -0.00 -0.14 0.02 -0.04 1.64 1.48 2fynK1 LEU 135 HG 0.01 0.26 0.05 -0.04 1.64 1.92 2fynK1 LEU 135 HD13 0.09 -0.03 -0.03 -0.04 0.93 0.91 2fynK1 LEU 135 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.84 2fynK1 THR 136 H -0.26 0.49 -0.05 -0.55 8.28 7.91 2fynK1 THR 136 HA -0.04 0.06 0.57 -0.75 4.39 4.22 2fynK1 THR 136 HB -0.16 -0.09 0.11 -0.04 4.32 4.14 2fynK1 THR 136 HG23 -0.38 0.02 -0.03 -0.04 1.22 0.79 2fynK1 GLY 137 H -0.02 0.25 -0.85 -0.55 8.43 7.27 2fynK1 GLY 137 HA2 -0.10 0.13 0.77 -0.51 4.01 4.30 2fynK1 GLY 137 HA3 -0.22 -0.00 0.29 -0.51 4.01 3.57 2fynK1 PHE 138 H 0.21 0.17 -0.23 -0.55 8.34 7.93 2fynK1 PHE 138 HA -0.09 0.34 0.96 -0.75 4.62 5.07 2fynK1 PHE 138 HB2 -0.05 -0.07 0.18 -0.04 3.15 3.17 2fynK1 PHE 138 HB3 -0.03 0.07 0.06 -0.04 3.06 3.12 2fynK1 PHE 138 HD2 -0.07 0.00 0.03 -0.04 7.28 7.20 2fynK1 PHE 138 HE2 -0.15 0.05 0.03 -0.04 7.38 7.27 2fynK1 PHE 138 HZ -0.18 0.00 -0.04 -0.04 7.32 7.07 2fynK1 PRO 139 HA 0.07 0.04 0.61 -0.51 4.44 4.65 2fynK1 PRO 139 HB2 0.08 0.01 -0.02 -0.04 2.28 2.31 2fynK1 PRO 139 HB3 0.08 -0.01 0.01 -0.04 2.02 2.06 2fynK1 PRO 139 HG2 0.22 0.05 -0.14 -0.04 2.03 2.13 2fynK1 PRO 139 HG3 0.33 -0.03 -0.06 -0.04 2.03 2.23 2fynK1 PRO 139 HD2 -0.09 0.34 0.16 -0.04 3.68 4.05 2fynK1 PRO 139 HD3 -0.08 0.09 -0.10 -0.04 3.65 3.53 2fynK1 GLU 140 H 0.06 0.06 0.13 -0.55 8.60 8.30 2fynK1 GLU 140 HA 0.07 0.13 0.38 -0.75 4.29 4.12 2fynK1 GLU 140 HB2 0.04 -0.06 0.17 -0.04 2.09 2.20 2fynK1 GLU 140 HB3 0.04 0.01 -0.02 -0.04 1.99 1.98 2fynK1 GLU 140 HG2 0.04 0.04 0.05 -0.04 2.34 2.43 2fynK1 GLU 140 HG3 0.03 -0.04 0.04 -0.04 2.34 2.33 2fynK1 GLU 141 H 0.05 0.02 -0.13 -0.55 8.60 7.99 2fynK1 GLU 141 HA 0.05 0.28 0.99 -0.75 4.29 4.86 2fynK1 GLU 141 HB2 0.02 -0.11 0.05 -0.04 2.09 2.01 2fynK1 GLU 141 HB3 0.02 0.11 -0.07 -0.04 1.99 2.01 2fynK1 GLU 141 HG2 0.03 -0.00 -0.31 -0.04 2.34 2.02 2fynK1 GLU 141 HG3 0.02 -0.06 -0.06 -0.04 2.34 2.20 2fynK1 PRO 142 HA -0.13 0.07 0.31 -0.51 4.44 4.18 2fynK1 PRO 142 HB2 0.10 0.00 -0.22 -0.04 2.28 2.12 2fynK1 PRO 142 HB3 0.25 0.02 -0.01 -0.04 2.02 2.25 2fynK1 PRO 142 HG2 0.12 0.01 0.02 -0.04 2.03 2.14 2fynK1 PRO 142 HG3 0.10 0.07 0.04 -0.04 2.03 2.21 2fynK1 PRO 142 HD2 0.05 0.04 0.12 -0.04 3.68 3.85 2fynK1 PRO 142 HD3 0.06 0.29 0.24 -0.04 3.65 4.21 2fynK1 PRO 143 HA -0.08 0.09 0.50 -0.51 4.44 4.44 2fynK1 PRO 143 HB2 -0.06 -0.12 0.07 -0.04 2.28 2.14 2fynK1 PRO 143 HB3 -0.10 0.06 0.11 -0.04 2.02 2.04 2fynK1 PRO 143 HG2 -0.65 0.04 0.06 -0.04 2.03 1.43 2fynK1 PRO 143 HG3 -0.62 0.09 0.05 -0.04 2.03 1.51 2fynK1 PRO 143 HD2 -0.14 0.05 0.14 -0.04 3.68 3.69 2fynK1 PRO 143 HD3 -0.94 0.16 0.14 -0.04 3.65 2.97 2fynK1 LYS 144 H -0.01 0.15 0.14 -0.55 8.42 8.14 2fynK1 LYS 144 HA 0.01 0.07 0.27 -0.75 4.32 3.92 2fynK1 LYS 144 HB2 0.01 0.02 0.13 -0.04 1.87 1.98 2fynK1 LYS 144 HB3 0.01 -0.05 0.08 -0.04 1.79 1.79 2fynK1 LYS 144 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.40 2fynK1 LYS 144 HG3 0.02 0.05 -0.15 -0.04 1.46 1.34 2fynK1 LYS 144 HD2 0.01 0.01 0.07 -0.04 1.69 1.74 2fynK1 LYS 144 HD3 0.01 -0.01 0.03 -0.04 1.68 1.66 2fynK1 LYS 144 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 2fynK1 LYS 144 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 2fynK1 CYS 145 H 0.02 -0.06 -0.65 -0.55 8.50 7.26 2fynK1 CYS 145 HA 0.06 0.07 0.23 -0.75 4.58 4.18 2fynK1 CYS 145 HB2 0.03 0.03 0.01 -0.04 2.97 3.00 2fynK1 CYS 145 HB3 0.05 -0.10 0.02 -0.04 2.97 2.90 2fynK1 ALA 146 H 0.11 0.11 -0.10 -0.55 8.40 7.98 2fynK1 ALA 146 HA 0.19 0.02 0.19 -0.75 4.34 3.98 2fynK1 ALA 146 HB3 0.12 0.00 -0.01 -0.04 1.41 1.47 2fynK1 GLU 147 H 0.04 0.55 -1.10 -0.55 8.60 7.54 2fynK1 GLU 147 HA -0.03 -0.06 0.32 -0.75 4.29 3.76 2fynK1 GLU 147 HB2 -0.01 0.23 0.12 -0.04 2.09 2.39 2fynK1 GLU 147 HB3 -0.06 -0.01 0.17 -0.04 1.99 2.05 2fynK1 GLU 147 HG2 -0.02 -0.04 0.00 -0.04 2.34 2.24 2fynK1 GLU 147 HG3 -0.06 -0.03 -0.09 -0.04 2.34 2.12 2fynK1 GLY 148 H -0.10 0.13 0.24 -0.55 8.43 8.16 2fynK1 GLY 148 HA2 -0.13 -0.01 0.41 -0.51 4.01 3.77 2fynK1 GLY 148 HA3 -0.30 0.14 0.56 -0.51 4.01 3.89 2fynK1 HIS 149 H -0.41 0.37 -0.75 -0.55 8.41 7.08 2fynK1 HIS 149 HA -0.08 0.15 0.69 -0.75 4.63 4.64 2fynK1 HIS 149 HB2 -0.14 -0.08 0.03 -0.04 3.26 3.03 2fynK1 HIS 149 HB3 -0.11 -0.08 0.11 -0.04 3.20 3.07 2fynK1 HIS 149 HD2 -0.05 -0.01 -0.13 -0.04 6.97 6.73 2fynK1 HIS 149 HE1 -0.02 0.02 0.05 -0.04 7.75 7.75 2fynK1 GLU 150 H -0.07 0.02 -0.43 -0.55 8.60 7.57 2fynK1 GLU 150 HA -0.36 0.09 0.49 -0.75 4.29 3.76 2fynK1 GLU 150 HB2 0.08 -0.01 0.08 -0.04 2.09 2.20 2fynK1 GLU 150 HB3 0.05 -0.04 0.04 -0.04 1.99 2.01 2fynK1 GLU 150 HG2 0.31 0.14 -0.12 -0.04 2.34 2.63 2fynK1 GLU 150 HG3 0.77 -0.00 -0.01 -0.04 2.34 3.05 2fynK1 PRO 151 HA -0.14 -0.01 0.37 -0.51 4.44 4.15 2fynK1 PRO 151 HB2 -0.30 0.01 -0.05 -0.04 2.28 1.89 2fynK1 PRO 151 HB3 -0.40 0.02 0.01 -0.04 2.02 1.61 2fynK1 PRO 151 HG2 -0.60 0.04 -0.06 -0.04 2.03 1.37 2fynK1 PRO 151 HG3 -0.43 0.03 0.02 -0.04 2.03 1.61 2fynK1 PRO 151 HD2 -0.72 0.07 0.10 -0.04 3.68 3.09 2fynK1 PRO 151 HD3 -0.91 0.16 0.28 -0.04 3.65 3.14 2fynK1 ASP 152 H -0.01 0.07 0.17 -0.55 8.40 8.08 2fynK1 ASP 152 HA 0.06 0.10 0.59 -0.75 4.63 4.63 2fynK1 ASP 152 HB2 0.06 0.01 0.01 -0.04 2.71 2.74 2fynK1 ASP 152 HB3 0.02 0.04 0.11 -0.04 2.70 2.83 2fynK1 GLY 153 H 0.03 0.20 0.19 -0.55 8.43 8.30 2fynK1 GLY 153 HA2 0.07 -0.01 0.33 -0.51 4.01 3.89 2fynK1 GLY 153 HA3 0.19 0.13 0.73 -0.51 4.01 4.55 2fynK1 PHE 154 H 0.34 0.25 -0.21 -0.55 8.34 8.16 2fynK1 PHE 154 HA 0.31 0.26 0.87 -0.75 4.62 5.31 2fynK1 PHE 154 HB2 0.29 0.01 -0.16 -0.04 3.15 3.24 2fynK1 PHE 154 HB3 0.40 -0.01 -0.16 -0.04 3.06 3.26 2fynK1 PHE 154 HD2 0.20 0.08 -0.52 -0.04 7.28 6.99 2fynK1 PHE 154 HE2 0.12 -0.00 -0.07 -0.04 7.38 7.38 2fynK1 PHE 154 HZ 0.09 -0.04 -0.06 -0.04 7.32 7.28 2fynK1 TYR 155 H 0.54 0.60 0.19 -0.55 8.29 9.07 2fynK1 TYR 155 HA 0.19 0.11 0.85 -0.75 4.56 4.96 2fynK1 TYR 155 HB2 0.25 0.01 -0.10 -0.04 3.06 3.18 2fynK1 TYR 155 HB3 0.21 0.04 0.03 -0.04 2.98 3.22 2fynK1 TYR 155 HD2 0.11 0.04 -0.18 -0.04 7.15 7.09 2fynK1 TYR 155 HE2 0.02 0.14 -0.16 -0.04 6.85 6.81 2fynK1 TYR 156 H -0.16 0.13 0.14 -0.55 8.29 7.84 2fynK1 TYR 156 HA -1.22 0.17 0.60 -0.75 4.56 3.36 2fynK1 TYR 156 HB2 -1.67 -0.04 0.07 -0.04 3.06 1.38 2fynK1 TYR 156 HB3 -0.48 0.03 0.07 -0.04 2.98 2.55 2fynK1 TYR 156 HD2 -0.83 0.04 -0.16 -0.04 7.15 6.16 2fynK1 TYR 156 HE2 -0.05 0.06 -0.21 -0.04 6.85 6.61 2fynK1 ASN 157 H -1.11 0.63 0.36 -0.55 8.53 7.87 2fynK1 ASN 157 HA -0.75 0.44 1.00 -0.75 4.76 4.70 2fynK1 ASN 157 HB2 -0.71 0.09 -0.10 -0.04 2.88 2.13 2fynK1 ASN 157 HB3 -0.31 -0.12 0.21 -0.04 2.79 2.53 2fynK1 ASN 157 HD21 -0.68 0.47 0.14 -0.04 7.03 6.91 2fynK1 ASN 157 HD22 -1.93 0.05 -0.03 -0.04 7.74 5.79 2fynK1 ARG 158 H -0.44 0.71 0.28 -0.55 8.46 8.45 2fynK1 ARG 158 HA -0.35 0.01 0.39 -0.75 4.34 3.63 2fynK1 ARG 158 HB2 -0.01 -0.04 0.13 -0.04 1.90 1.94 2fynK1 ARG 158 HB3 -0.02 -0.03 0.08 -0.04 1.80 1.80 2fynK1 ARG 158 HG2 -0.14 0.03 0.11 -0.04 1.67 1.62 2fynK1 ARG 158 HG3 -0.04 -0.02 -0.07 -0.04 1.67 1.50 2fynK1 ARG 158 HD2 0.03 -0.07 -0.03 -0.04 3.22 3.11 2fynK1 ARG 158 HD3 -0.02 0.05 -0.15 -0.04 3.22 3.06 2fynK1 ALA 159 H -0.23 -0.09 -0.44 -0.55 8.40 7.10 2fynK1 ALA 159 HA -0.00 0.31 0.94 -0.75 4.34 4.83 2fynK1 ALA 159 HB3 -0.12 -0.02 -0.19 -0.04 1.41 1.04 2fynK1 PHE 160 H -0.03 -0.06 -0.01 -0.55 8.34 7.69 2fynK1 PHE 160 HA 0.10 0.01 0.36 -0.75 4.62 4.34 2fynK1 PHE 160 HB2 -0.15 0.03 0.09 -0.04 3.15 3.08 2fynK1 PHE 160 HB3 -0.16 0.03 0.04 -0.04 3.06 2.93 2fynK1 PHE 160 HD2 0.10 0.01 -0.22 -0.04 7.28 7.13 2fynK1 PHE 160 HE2 0.15 0.11 -0.18 -0.04 7.38 7.42 2fynK1 PHE 160 HZ 0.11 0.12 -0.15 -0.04 7.32 7.36 2fynK1 GLN 161 H -0.29 0.01 0.15 -0.55 8.47 7.79 2fynK1 GLN 161 HA -0.15 0.34 1.02 -0.75 4.36 4.82 2fynK1 GLN 161 HB2 -0.02 0.03 -0.14 -0.04 2.15 1.97 2fynK1 GLN 161 HB3 -0.12 0.04 -0.29 -0.04 2.02 1.62 2fynK1 GLN 161 HG2 -0.03 -0.27 -0.46 -0.04 2.40 1.60 2fynK1 GLN 161 HG3 -0.05 -0.06 0.01 -0.04 2.39 2.25 2fynK1 GLN 161 HE21 0.04 0.04 -0.16 -0.04 6.97 6.86 2fynK1 GLN 161 HE22 0.06 -0.06 -0.30 -0.04 7.69 7.35 2fynK1 ASN 162 H -1.11 -0.06 0.03 -0.55 8.53 6.84 2fynK1 ASN 162 HA -0.20 0.43 0.85 -0.75 4.76 5.09 2fynK1 ASN 162 HB2 -0.18 -0.07 0.08 -0.04 2.88 2.68 2fynK1 ASN 162 HB3 -0.08 0.05 0.16 -0.04 2.79 2.88 2fynK1 ASN 162 HD21 -0.07 0.04 -0.04 -0.04 7.03 6.92 2fynK1 ASN 162 HD22 -0.04 -0.06 0.01 -0.04 7.74 7.61 2fynK1 GLY 163 H -0.41 0.05 -0.48 -0.55 8.43 7.04 2fynK1 GLY 163 HA2 0.28 0.19 0.68 -0.51 4.01 4.65 2fynK1 GLY 163 HA3 0.38 -0.09 0.19 -0.51 4.01 3.98 2fynK1 SER 164 H 0.29 0.23 0.21 -0.55 8.46 8.63 2fynK1 SER 164 HA 0.03 0.18 0.69 -0.75 4.49 4.64 2fynK1 SER 164 HB2 -0.14 -0.00 0.00 -0.04 3.95 3.77 2fynK1 SER 164 HB3 -0.02 0.03 0.06 -0.04 3.93 3.96 2fynK1 VAL 165 H -0.06 0.24 0.14 -0.55 8.24 8.00 2fynK1 VAL 165 HA -0.44 0.17 0.84 -0.75 4.13 3.95 2fynK1 VAL 165 HB 0.03 0.01 0.06 -0.04 2.12 2.17 2fynK1 VAL 165 HG13 0.06 0.02 -0.12 -0.04 0.97 0.88 2fynK1 VAL 165 HG23 0.35 0.01 -0.17 -0.04 0.95 1.11 2fynK1 PRO 166 HA -0.26 0.06 0.42 -0.51 4.44 4.14 2fynK1 PRO 166 HB2 -0.17 -0.13 -0.03 -0.04 2.28 1.90 2fynK1 PRO 166 HB3 -0.19 0.14 0.12 -0.04 2.02 2.05 2fynK1 PRO 166 HG2 -0.64 -0.03 0.01 -0.04 2.03 1.32 2fynK1 PRO 166 HG3 -0.75 0.20 0.14 -0.04 2.03 1.59 2fynK1 PRO 166 HD2 -0.39 0.04 0.14 -0.04 3.68 3.42 2fynK1 PRO 166 HD3 -1.53 0.21 0.16 -0.04 3.65 2.45 2fynK1 ASP 167 H -0.15 0.16 0.20 -0.55 8.40 8.06 2fynK1 ASP 167 HA -0.09 0.15 0.43 -0.75 4.63 4.37 2fynK1 ASP 167 HB2 -0.13 -0.03 0.09 -0.04 2.71 2.60 2fynK1 ASP 167 HB3 -0.09 0.04 0.07 -0.04 2.70 2.68 2fynK1 THR 168 H -0.19 0.03 -0.30 -0.55 8.28 7.26 2fynK1 THR 168 HA -0.13 0.15 0.40 -0.75 4.39 4.05 2fynK1 THR 168 HB -0.21 0.05 0.04 -0.04 4.32 4.16 2fynK1 THR 168 HG23 -0.71 -0.01 -0.01 -0.04 1.22 0.45 2fynK1 CYS 169 H -0.07 0.51 -0.50 -0.55 8.50 7.89 2fynK1 CYS 169 HA 0.00 0.18 0.82 -0.75 4.58 4.83 2fynK1 CYS 169 HB2 0.04 0.11 -0.02 -0.04 2.97 3.06 2fynK1 CYS 169 HB3 0.07 -0.14 0.14 -0.04 2.97 3.00 2fynK1 LYS 170 H -0.04 0.33 -0.21 -0.55 8.42 7.94 2fynK1 LYS 170 HA -0.00 0.18 0.59 -0.75 4.32 4.33 2fynK1 LYS 170 HB2 -0.04 0.12 0.11 -0.04 1.87 2.02 2fynK1 LYS 170 HB3 -0.02 -0.08 -0.08 -0.04 1.79 1.56 2fynK1 LYS 170 HG2 -0.02 0.01 -0.13 -0.04 1.46 1.29 2fynK1 LYS 170 HG3 -0.05 0.06 -0.06 -0.04 1.46 1.38 2fynK1 LYS 170 HD2 -0.05 -0.09 0.05 -0.04 1.69 1.55 2fynK1 LYS 170 HD3 -0.03 0.00 0.06 -0.04 1.68 1.67 2fynK1 LYS 170 HE2 -0.03 0.03 0.02 -0.04 2.99 2.98 2fynK1 LYS 170 HE3 -0.06 0.12 -0.02 -0.04 2.99 2.99 2fynK1 ASP 171 H -0.00 0.62 0.08 -0.55 8.40 8.55 2fynK1 ASP 171 HA -0.01 0.21 0.64 -0.75 4.63 4.72 2fynK1 ASP 171 HB2 -0.00 -0.14 0.18 -0.04 2.71 2.70 2fynK1 ASP 171 HB3 -0.00 0.11 0.01 -0.04 2.70 2.79 2fynK1 ALA 172 H -0.01 0.14 0.12 -0.55 8.40 8.10 2fynK1 ALA 172 HA -0.01 0.13 0.33 -0.75 4.34 4.03 2fynK1 ALA 172 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 2fynK1 ASN 173 H -0.01 -0.02 -0.32 -0.55 8.53 7.63 2fynK1 ASN 173 HA -0.01 0.28 0.91 -0.75 4.76 5.19 2fynK1 ASN 173 HB2 -0.01 -0.06 0.03 -0.04 2.88 2.80 2fynK1 ASN 173 HB3 -0.01 0.05 0.09 -0.04 2.79 2.88 2fynK1 ASN 173 HD21 -0.01 0.02 -0.04 -0.04 7.03 6.96 2fynK1 ASN 173 HD22 -0.00 -0.01 -0.02 -0.04 7.74 7.66 2fynK1 GLY 174 H -0.01 0.29 -0.24 -0.55 8.43 7.92 2fynK1 GLY 174 HA2 -0.02 0.08 0.27 -0.51 4.01 3.82 2fynK1 GLY 174 HA3 -0.01 0.21 0.83 -0.51 4.01 4.53 2fynK1 VAL 175 H -0.01 -0.05 -0.24 -0.55 8.24 7.39 2fynK1 VAL 175 HA -0.00 0.09 0.38 -0.75 4.13 3.85 2fynK1 VAL 175 HB 0.00 -0.16 0.04 -0.04 2.12 1.96 2fynK1 VAL 175 HG13 0.01 0.10 -0.08 -0.04 0.97 0.96 2fynK1 VAL 175 HG23 -0.00 0.00 -0.02 -0.04 0.95 0.88 2fynK1 LYS 176 H 0.02 0.12 0.19 -0.55 8.42 8.19 2fynK1 LYS 176 HA 0.03 0.12 0.53 -0.75 4.32 4.24 2fynK1 LYS 176 HB2 0.10 -0.09 0.11 -0.04 1.87 1.95 2fynK1 LYS 176 HB3 0.05 0.03 0.10 -0.04 1.79 1.93 2fynK1 LYS 176 HG2 0.03 -0.10 0.11 -0.04 1.46 1.46 2fynK1 LYS 176 HG3 0.06 0.04 -0.07 -0.04 1.46 1.45 2fynK1 LYS 176 HD2 0.15 0.14 0.02 -0.04 1.69 1.96 2fynK1 LYS 176 HD3 0.07 -0.03 -0.00 -0.04 1.68 1.68 2fynK1 LYS 176 HE2 0.03 -0.01 -0.11 -0.04 2.99 2.86 2fynK1 LYS 176 HE3 0.02 -0.14 0.04 -0.04 2.99 2.86 2fynK1 THR 177 H 0.05 0.63 0.37 -0.55 8.28 8.78 2fynK1 THR 177 HA 0.03 0.13 0.80 -0.75 4.39 4.60 2fynK1 THR 177 HB 0.02 -0.10 0.09 -0.04 4.32 4.29 2fynK1 THR 177 HG23 0.01 0.02 -0.18 -0.04 1.22 1.03 2fynK1 THR 178 H 0.11 0.08 0.04 -0.55 8.28 7.95 2fynK1 THR 178 HA 0.09 0.04 0.75 -0.75 4.39 4.52 2fynK1 THR 178 HB 0.37 0.02 -0.08 -0.04 4.32 4.59 2fynK1 THR 178 HG23 -0.01 -0.02 0.03 -0.04 1.22 1.17 2fynK1 ALA 179 H 0.14 0.06 0.18 -0.55 8.40 8.23 2fynK1 ALA 179 HA 0.08 0.04 0.32 -0.75 4.34 4.02 2fynK1 ALA 179 HB3 0.10 -0.02 0.15 -0.04 1.41 1.60 2fynK1 GLY 180 H 0.35 -0.16 -0.38 -0.55 8.43 7.69 2fynK1 GLY 180 HA2 -0.01 0.32 0.77 -0.51 4.01 4.58 2fynK1 GLY 180 HA3 -0.27 0.16 0.37 -0.51 4.01 3.77 2fynK1 SER 181 H -0.13 0.32 0.22 -0.55 8.46 8.32 2fynK1 SER 181 HA 0.42 0.21 0.66 -0.75 4.49 5.02 2fynK1 SER 181 HB2 -0.01 -0.13 -0.35 -0.04 3.95 3.41 2fynK1 SER 181 HB3 0.16 -0.08 -0.12 -0.04 3.93 3.85 2fynK1 TRP 182 H 0.62 0.16 0.00 -0.55 7.97 8.21 2fynK1 TRP 182 HA 0.26 0.35 1.00 -0.75 4.62 5.48 2fynK1 TRP 182 HB2 0.19 0.01 0.20 -0.04 3.23 3.60 2fynK1 TRP 182 HB3 0.29 -0.01 -0.09 -0.04 3.23 3.39 2fynK1 TRP 182 HD1 0.17 -0.01 -0.07 -0.04 7.22 7.27 2fynK1 TRP 182 HE1 0.22 -0.03 -0.07 -0.04 10.20 10.29 2fynK1 TRP 182 HE3 0.16 0.07 -0.30 -0.04 7.59 7.48 2fynK1 TRP 182 HZ2 -0.06 -0.08 -0.01 -0.04 7.44 7.25 2fynK1 TRP 182 HZ3 0.07 0.05 -0.06 -0.04 7.13 7.15 2fynK1 TRP 182 HH2 0.01 -0.03 -0.04 -0.04 7.19 7.10 2fynK1 ILE 183 H 0.14 0.38 0.21 -0.55 8.25 8.43 2fynK1 ILE 183 HA 0.11 0.09 0.60 -0.75 4.18 4.23 2fynK1 ILE 183 HB -0.18 -0.28 0.02 -0.04 1.89 1.40 2fynK1 ILE 183 HG12 -0.44 0.03 0.01 -0.04 1.49 1.04 2fynK1 ILE 183 HG13 -0.24 -0.06 0.06 -0.04 1.21 0.93 2fynK1 ILE 183 HG23 -1.58 -0.00 0.03 -0.04 0.93 -0.67 2fynK1 ILE 183 HD13 -0.05 0.08 -0.05 -0.04 0.88 0.82 2fynK1 ALA 184 H -0.09 0.15 0.15 -0.55 8.40 8.05 2fynK1 ALA 184 HA -0.35 0.26 0.71 -0.75 4.34 4.21 2fynK1 ALA 184 HB3 -0.32 0.01 0.10 -0.04 1.41 1.15 2fynK1 MET 185 H -0.05 -0.05 -0.32 -0.55 8.47 7.50 2fynK1 MET 185 HA -0.12 0.26 0.87 -0.75 4.52 4.78 2fynK1 MET 185 HB2 -0.03 -0.02 -0.01 -0.04 2.15 2.05 2fynK1 MET 185 HB3 -0.02 -0.10 0.08 -0.04 2.03 1.96 2fynK1 MET 185 HG2 0.01 0.00 -0.30 -0.04 2.63 2.30 2fynK1 MET 185 HG3 -0.09 0.14 -0.19 -0.04 2.56 2.39 2fynK1 MET 185 HE3 0.09 -0.01 -0.08 -0.04 2.10 2.06 2fynK1 PRO 186 HA -1.56 0.06 0.29 -0.51 4.44 2.71 2fynK1 PRO 186 HB2 -0.39 0.07 -0.09 -0.04 2.28 1.83 2fynK1 PRO 186 HB3 -0.66 -0.01 0.02 -0.04 2.02 1.33 2fynK1 PRO 186 HG2 -0.24 -0.00 0.02 -0.04 2.03 1.77 2fynK1 PRO 186 HG3 -0.16 0.00 0.04 -0.04 2.03 1.87 2fynK1 PRO 186 HD2 -0.17 0.05 0.27 -0.04 3.68 3.79 2fynK1 PRO 186 HD3 -0.19 0.23 0.08 -0.04 3.65 3.73 2fynK1 PRO 187 HA -1.81 0.05 0.43 -0.51 4.44 2.60 2fynK1 PRO 187 HB2 -0.55 0.05 0.08 -0.04 2.28 1.82 2fynK1 PRO 187 HB3 -1.52 0.00 0.16 -0.04 2.02 0.63 2fynK1 PRO 187 HG2 -0.28 0.01 0.07 -0.04 2.03 1.79 2fynK1 PRO 187 HG3 -0.12 0.03 0.07 -0.04 2.03 1.97 2fynK1 PRO 187 HD2 -0.61 0.03 0.15 -0.04 3.68 3.20 2fynK1 PRO 187 HD3 -0.20 0.13 0.16 -0.04 3.65 3.70 2fynK1 PRO 188 HA -0.18 0.14 0.54 -0.51 4.44 4.43 2fynK1 PRO 188 HB2 -0.07 -0.09 -0.06 -0.04 2.28 2.02 2fynK1 PRO 188 HB3 -0.11 0.08 0.06 -0.04 2.02 2.01 2fynK1 PRO 188 HG2 -0.11 -0.10 0.07 -0.04 2.03 1.85 2fynK1 PRO 188 HG3 -0.05 -0.01 0.03 -0.04 2.03 1.96 2fynK1 PRO 188 HD2 -0.54 0.08 0.26 -0.04 3.68 3.43 2fynK1 PRO 188 HD3 -0.37 0.23 0.10 -0.04 3.65 3.56 2fynK1 LEU 189 H -0.19 0.12 -0.01 -0.55 8.37 7.75 2fynK1 LEU 189 HA -0.07 0.22 0.90 -0.75 4.35 4.65 2fynK1 LEU 189 HB2 -0.05 0.09 0.03 -0.04 1.64 1.67 2fynK1 LEU 189 HB3 -0.02 -0.17 0.05 -0.04 1.64 1.46 2fynK1 LEU 189 HG -0.02 0.04 -0.09 -0.04 1.64 1.53 2fynK1 LEU 189 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.83 2fynK1 LEU 189 HD23 -0.00 0.03 -0.16 -0.04 0.89 0.72 2fynK1 MET 190 H -0.04 0.29 0.16 -0.55 8.47 8.33 2fynK1 MET 190 HA -0.03 0.03 0.43 -0.75 4.52 4.19 2fynK1 MET 190 HB2 -0.03 -0.04 0.08 -0.04 2.15 2.12 2fynK1 MET 190 HB3 -0.06 0.22 -0.15 -0.04 2.03 2.00 2fynK1 MET 190 HG2 -0.05 -0.12 -0.06 -0.04 2.63 2.36 2fynK1 MET 190 HG3 -0.03 0.17 -0.35 -0.04 2.56 2.30 2fynK1 MET 190 HE3 -0.07 0.02 -0.16 -0.04 2.10 1.85 2fynK1 ASP 191 H -0.01 0.13 0.15 -0.55 8.40 8.12 2fynK1 ASP 191 HA -0.00 -0.06 0.53 -0.75 4.63 4.34 2fynK1 ASP 191 HB2 -0.01 0.09 0.15 -0.04 2.71 2.90 2fynK1 ASP 191 HB3 -0.00 0.04 0.06 -0.04 2.70 2.75 2fynK1 ASP 192 H -0.02 0.72 0.39 -0.55 8.40 8.94 2fynK1 ASP 192 HA -0.08 0.00 0.52 -0.75 4.63 4.32 2fynK1 ASP 192 HB2 -0.03 0.06 -0.19 -0.04 2.71 2.52 2fynK1 ASP 192 HB3 -0.04 0.05 0.19 -0.04 2.70 2.86 2fynK1 LEU 193 H -0.06 0.08 0.06 -0.55 8.37 7.91 2fynK1 LEU 193 HA -0.05 0.15 0.55 -0.75 4.35 4.24 2fynK1 LEU 193 HB2 -0.05 0.17 0.09 -0.04 1.64 1.82 2fynK1 LEU 193 HB3 -0.05 -0.11 0.01 -0.04 1.64 1.45 2fynK1 LEU 193 HG -0.05 0.01 0.05 -0.04 1.64 1.60 2fynK1 LEU 193 HD13 -0.06 -0.04 0.04 -0.04 0.93 0.84 2fynK1 LEU 193 HD23 -0.05 -0.01 0.05 -0.04 0.89 0.84 2fynK1 VAL 194 H -0.12 0.02 -0.01 -0.55 8.24 7.57 2fynK1 VAL 194 HA -0.10 0.23 0.73 -0.75 4.13 4.24 2fynK1 VAL 194 HB -0.21 -0.12 0.01 -0.04 2.12 1.76 2fynK1 VAL 194 HG13 -0.26 -0.03 -0.25 -0.04 0.97 0.39 2fynK1 VAL 194 HG23 -0.05 0.03 -0.19 -0.04 0.95 0.69 2fynK1 GLU 195 H -0.09 0.23 -0.03 -0.55 8.60 8.16 2fynK1 GLU 195 HA -0.15 0.16 1.01 -0.75 4.29 4.56 2fynK1 GLU 195 HB2 -0.04 0.01 0.05 -0.04 2.09 2.06 2fynK1 GLU 195 HB3 -0.02 0.05 0.02 -0.04 1.99 2.01 2fynK1 GLU 195 HG2 -0.04 -0.00 -0.02 -0.04 2.34 2.24 2fynK1 GLU 195 HG3 -0.07 0.05 -0.40 -0.04 2.34 1.87 2fynK1 TYR 196 H -0.30 0.19 -0.11 -0.55 8.29 7.52 2fynK1 TYR 196 HA 0.02 0.02 0.30 -0.75 4.56 4.15 2fynK1 TYR 196 HB2 0.09 0.07 -0.07 -0.04 3.06 3.11 2fynK1 TYR 196 HB3 0.05 -0.09 -0.03 -0.04 2.98 2.87 2fynK1 TYR 196 HD2 0.10 0.08 -0.15 -0.04 7.15 7.14 2fynK1 TYR 196 HE2 0.09 0.10 -0.08 -0.04 6.85 6.93 2fynK1 ALA 197 H 0.15 0.11 0.16 -0.55 8.40 8.27 2fynK1 ALA 197 HA 0.06 0.17 0.42 -0.75 4.34 4.23 2fynK1 ALA 197 HB3 0.05 -0.00 0.12 -0.04 1.41 1.54 2fynK1 ASP 198 H 0.09 0.03 -0.10 -0.55 8.40 7.88 2fynK1 ASP 198 HA 0.06 0.17 0.44 -0.75 4.63 4.55 2fynK1 ASP 198 HB2 0.06 0.05 0.16 -0.04 2.71 2.93 2fynK1 ASP 198 HB3 0.06 0.02 0.09 -0.04 2.70 2.83 2fynK1 GLY 199 H 0.12 0.54 -0.80 -0.55 8.43 7.75 2fynK1 GLY 199 HA2 0.08 0.10 0.24 -0.51 4.01 3.91 2fynK1 GLY 199 HA3 0.06 0.07 0.38 -0.51 4.01 4.01 2fynK1 HIS 200 H 0.24 -0.05 -0.61 -0.55 8.41 7.45 2fynK1 HIS 200 HA 0.08 0.02 0.31 -0.75 4.63 4.28 2fynK1 HIS 200 HB2 0.06 0.00 -0.01 -0.04 3.26 3.27 2fynK1 HIS 200 HB3 0.23 -0.06 -0.08 -0.04 3.20 3.25 2fynK1 HIS 200 HD2 0.25 0.20 -0.17 -0.04 6.97 7.20 2fynK1 HIS 200 HE1 0.02 0.01 0.00 -0.04 7.75 7.74 2fynK1 ASP 201 H -0.34 0.05 0.16 -0.55 8.40 7.73 2fynK1 ASP 201 HA 0.03 0.17 0.37 -0.75 4.63 4.44 2fynK1 ASP 201 HB2 -0.02 -0.03 0.12 -0.04 2.71 2.74 2fynK1 ASP 201 HB3 -0.09 0.08 0.18 -0.04 2.70 2.83 2fynK1 ALA 202 H 0.01 0.21 0.16 -0.55 8.40 8.23 2fynK1 ALA 202 HA 0.03 0.18 0.86 -0.75 4.34 4.66 2fynK1 ALA 202 HB3 -0.15 0.01 0.27 -0.04 1.41 1.50 2fynK1 SER 203 H 0.08 0.17 -0.27 -0.55 8.46 7.89 2fynK1 SER 203 HA 0.04 0.13 0.63 -0.75 4.49 4.53 2fynK1 SER 203 HB2 0.06 0.06 0.11 -0.04 3.95 4.14 2fynK1 SER 203 HB3 0.02 0.13 0.12 -0.04 3.93 4.16 2fynK1 VAL 204 H 0.05 0.21 0.15 -0.55 8.24 8.10 2fynK1 VAL 204 HA 0.06 0.05 0.21 -0.75 4.13 3.70 2fynK1 VAL 204 HB 0.05 0.03 -0.01 -0.04 2.12 2.15 2fynK1 VAL 204 HG13 0.01 0.04 -0.09 -0.04 0.97 0.89 2fynK1 VAL 204 HG23 0.00 0.03 -0.14 -0.04 0.95 0.80 2fynK1 HIS 205 H 0.20 -0.08 -0.73 -0.55 8.41 7.25 2fynK1 HIS 205 HA 0.15 0.19 0.46 -0.75 4.63 4.67 2fynK1 HIS 205 HB2 0.09 0.08 0.02 -0.04 3.26 3.41 2fynK1 HIS 205 HB3 0.08 -0.12 0.04 -0.04 3.20 3.16 2fynK1 HIS 205 HD2 0.11 0.05 -0.04 -0.04 6.97 7.04 2fynK1 HIS 205 HE1 0.02 -0.01 -0.10 -0.04 7.75 7.61 2fynK1 ALA 206 H 0.33 0.10 -0.03 -0.55 8.40 8.26 2fynK1 ALA 206 HA 0.41 0.09 0.45 -0.75 4.34 4.53 2fynK1 ALA 206 HB3 0.29 -0.00 0.08 -0.04 1.41 1.74 2fynK1 MET 207 H 0.20 0.47 -0.12 -0.55 8.47 8.47 2fynK1 MET 207 HA 0.28 0.01 0.32 -0.75 4.52 4.37 2fynK1 MET 207 HB2 0.10 0.01 -0.05 -0.04 2.15 2.18 2fynK1 MET 207 HB3 0.11 0.04 -0.10 -0.04 2.03 2.04 2fynK1 MET 207 HG2 0.01 0.01 -0.01 -0.04 2.63 2.59 2fynK1 MET 207 HG3 0.07 -0.08 -0.10 -0.04 2.56 2.41 2fynK1 MET 207 HE3 -0.04 0.01 -0.05 -0.04 2.10 1.97 2fynK1 ALA 208 H 0.15 0.39 -0.32 -0.55 8.40 8.07 2fynK1 ALA 208 HA 0.16 0.01 0.32 -0.75 4.34 4.07 2fynK1 ALA 208 HB3 0.07 0.07 0.07 -0.04 1.41 1.57 2fynK1 GLU 209 H 0.24 0.33 -0.46 -0.55 8.60 8.16 2fynK1 GLU 209 HA 0.25 0.05 0.46 -0.75 4.29 4.30 2fynK1 GLU 209 HB2 -0.14 0.14 0.12 -0.04 2.09 2.17 2fynK1 GLU 209 HB3 0.12 0.06 0.14 -0.04 1.99 2.27 2fynK1 GLU 209 HG2 0.10 -0.11 -0.06 -0.04 2.34 2.23 2fynK1 GLU 209 HG3 -0.50 -0.01 0.02 -0.04 2.34 1.81 2fynK1 ASP 210 H 0.23 0.62 -0.07 -0.55 8.40 8.63 2fynK1 ASP 210 HA 0.22 -0.02 0.57 -0.75 4.63 4.65 2fynK1 ASP 210 HB2 0.21 0.15 0.16 -0.04 2.71 3.18 2fynK1 ASP 210 HB3 0.10 -0.08 0.01 -0.04 2.70 2.69 2fynK1 VAL 211 H 0.22 0.71 0.07 -0.55 8.24 8.70 2fynK1 VAL 211 HA 0.28 -0.03 0.34 -0.75 4.13 3.96 2fynK1 VAL 211 HB 0.20 0.13 -0.10 -0.04 2.12 2.32 2fynK1 VAL 211 HG13 0.28 0.00 0.00 -0.04 0.97 1.21 2fynK1 VAL 211 HG23 0.17 0.12 -0.00 -0.04 0.95 1.20 2fynK1 SER 212 H 0.28 0.21 -0.93 -0.55 8.46 7.48 2fynK1 SER 212 HA 0.16 0.08 0.47 -0.75 4.49 4.45 2fynK1 SER 212 HB2 0.48 0.14 0.09 -0.04 3.95 4.61 2fynK1 SER 212 HB3 0.26 -0.10 -0.03 -0.04 3.93 4.01 2fynK1 ALA 213 H 0.29 0.43 -0.01 -0.55 8.40 8.56 2fynK1 ALA 213 HA 0.27 0.00 0.42 -0.75 4.34 4.27 2fynK1 ALA 213 HB3 0.40 -0.00 0.14 -0.04 1.41 1.90 2fynK1 PHE 214 H 0.31 0.63 -0.21 -0.55 8.34 8.52 2fynK1 PHE 214 HA 0.03 0.01 0.42 -0.75 4.62 4.32 2fynK1 PHE 214 HB2 0.04 -0.07 0.02 -0.04 3.15 3.09 2fynK1 PHE 214 HB3 0.08 0.07 0.04 -0.04 3.06 3.21 2fynK1 PHE 214 HD2 -0.03 -0.00 -0.06 -0.04 7.28 7.15 2fynK1 PHE 214 HE2 -0.25 0.02 -0.07 -0.04 7.38 7.03 2fynK1 PHE 214 HZ -0.17 0.04 -0.07 -0.04 7.32 7.08 2fynK1 LEU 215 H 0.15 0.73 -0.11 -0.55 8.37 8.58 2fynK1 LEU 215 HA -0.41 0.03 0.35 -0.75 4.35 3.57 2fynK1 LEU 215 HB2 0.03 0.07 0.16 -0.04 1.64 1.86 2fynK1 LEU 215 HB3 -0.07 -0.08 0.02 -0.04 1.64 1.46 2fynK1 LEU 215 HG 0.17 0.21 0.11 -0.04 1.64 2.09 2fynK1 LEU 215 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.87 2fynK1 LEU 215 HD23 -0.25 -0.00 -0.05 -0.04 0.89 0.55 2fynK1 MET 216 H -0.04 0.39 -0.60 -0.55 8.47 7.68 2fynK1 MET 216 HA -0.14 -0.00 0.44 -0.75 4.52 4.07 2fynK1 MET 216 HB2 -0.23 -0.05 0.08 -0.04 2.15 1.92 2fynK1 MET 216 HB3 -0.19 0.14 0.21 -0.04 2.03 2.15 2fynK1 MET 216 HG2 -1.87 -0.11 -0.04 -0.04 2.63 0.57 2fynK1 MET 216 HG3 -0.32 0.04 -0.29 -0.04 2.56 1.95 2fynK1 MET 216 HE3 -0.06 0.03 0.07 -0.04 2.10 2.10 2fynK1 TRP 217 H 0.00 0.53 0.02 -0.55 7.97 7.98 2fynK1 TRP 217 HA -0.30 0.02 0.28 -0.75 4.62 3.86 2fynK1 TRP 217 HB2 -1.83 -0.10 0.12 -0.04 3.23 1.38 2fynK1 TRP 217 HB3 -0.54 0.09 0.21 -0.04 3.23 2.95 2fynK1 TRP 217 HD1 -0.84 0.09 0.15 -0.04 7.22 6.58 2fynK1 TRP 217 HE1 -0.16 0.10 -0.15 -0.04 10.20 9.94 2fynK1 TRP 217 HE3 -0.55 0.08 -0.13 -0.04 7.59 6.95 2fynK1 TRP 217 HZ2 -0.06 0.19 -0.13 -0.04 7.44 7.40 2fynK1 TRP 217 HZ3 -0.10 -0.02 -0.11 -0.04 7.13 6.86 2fynK1 TRP 217 HH2 0.02 -0.05 -0.29 -0.04 7.19 6.84 2fynK1 ALA 218 H -0.32 0.67 -0.13 -0.55 8.40 8.08 2fynK1 ALA 218 HA -0.99 -0.03 0.25 -0.75 4.34 2.81 2fynK1 ALA 218 HB3 -0.62 -0.01 0.03 -0.04 1.41 0.76 2fynK1 ALA 219 H -0.32 0.23 -0.55 -0.55 8.40 7.21 2fynK1 ALA 219 HA -0.25 0.13 0.68 -0.75 4.34 4.15 2fynK1 ALA 219 HB3 -0.16 -0.03 0.07 -0.04 1.41 1.25 2fynK1 GLU 220 H -0.26 0.55 0.04 -0.55 8.60 8.37 2fynK1 GLU 220 HA -0.19 0.18 0.93 -0.75 4.29 4.45 2fynK1 GLU 220 HB2 -0.11 0.10 0.09 -0.04 2.09 2.12 2fynK1 GLU 220 HB3 -0.06 -0.16 0.19 -0.04 1.99 1.93 2fynK1 GLU 220 HG2 -0.12 0.06 -0.18 -0.04 2.34 2.06 2fynK1 GLU 220 HG3 -0.09 -0.05 -0.03 -0.04 2.34 2.13 2fynK1 PRO 221 HA -0.77 0.05 0.40 -0.51 4.44 3.61 2fynK1 PRO 221 HB2 -0.27 -0.06 -0.00 -0.04 2.28 1.90 2fynK1 PRO 221 HB3 -0.55 0.01 0.03 -0.04 2.02 1.48 2fynK1 PRO 221 HG2 -0.50 0.00 0.01 -0.04 2.03 1.51 2fynK1 PRO 221 HG3 -1.22 0.21 -0.01 -0.04 2.03 0.97 2fynK1 PRO 221 HD2 -0.29 -0.02 0.01 -0.04 3.68 3.33 2fynK1 PRO 221 HD3 -0.44 0.23 -0.83 -0.04 3.65 2.58 2fynK1 LYS 222 H -0.12 0.19 -0.29 -0.55 8.42 7.64 2fynK1 LYS 222 HA 0.03 0.14 0.72 -0.75 4.32 4.46 2fynK1 LYS 222 HB2 -0.04 0.06 0.07 -0.04 1.87 1.91 2fynK1 LYS 222 HB3 -0.01 -0.09 0.17 -0.04 1.79 1.82 2fynK1 LYS 222 HG2 -0.07 0.04 -0.02 -0.04 1.46 1.37 2fynK1 LYS 222 HG3 -0.03 0.02 0.01 -0.04 1.46 1.41 2fynK1 LYS 222 HD2 0.01 -0.05 0.00 -0.04 1.69 1.61 2fynK1 LYS 222 HD3 0.01 0.08 -0.19 -0.04 1.68 1.54 2fynK1 LYS 222 HE2 -0.03 0.03 -0.05 -0.04 2.99 2.90 2fynK1 LYS 222 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2fynK1 LEU 223 H 0.13 0.50 -0.47 -0.55 8.37 7.98 2fynK1 LEU 223 HA -0.01 0.05 0.39 -0.75 4.35 4.03 2fynK1 LEU 223 HB2 0.17 0.41 0.19 -0.04 1.64 2.36 2fynK1 LEU 223 HB3 0.09 -0.10 0.12 -0.04 1.64 1.71 2fynK1 LEU 223 HG -0.10 -0.01 0.02 -0.04 1.64 1.51 2fynK1 LEU 223 HD13 -0.58 -0.02 -0.08 -0.04 0.93 0.22 2fynK1 LEU 223 HD23 -0.09 -0.00 -0.11 -0.04 0.89 0.65 2fynK1 MET 224 H 0.19 0.23 0.04 -0.55 8.47 8.39 2fynK1 MET 224 HA 0.05 0.17 0.43 -0.75 4.52 4.42 2fynK1 MET 224 HB2 0.16 0.04 0.18 -0.04 2.15 2.49 2fynK1 MET 224 HB3 0.10 0.01 0.05 -0.04 2.03 2.15 2fynK1 MET 224 HG2 0.09 0.16 0.14 -0.04 2.63 2.98 2fynK1 MET 224 HG3 0.17 -0.04 0.13 -0.04 2.56 2.77 2fynK1 MET 224 HE3 0.10 0.02 0.03 -0.04 2.10 2.21 2fynK1 ALA 225 H 0.08 0.13 -0.22 -0.55 8.40 7.84 2fynK1 ALA 225 HA 0.05 0.03 0.40 -0.75 4.34 4.06 2fynK1 ALA 225 HB3 0.04 0.04 0.08 -0.04 1.41 1.53 2fynK1 ARG 226 H 0.02 0.61 -0.23 -0.55 8.46 8.31 2fynK1 ARG 226 HA 0.00 -0.03 0.39 -0.75 4.34 3.96 2fynK1 ARG 226 HB2 -0.01 0.19 0.19 -0.04 1.90 2.23 2fynK1 ARG 226 HB3 -0.02 0.15 0.16 -0.04 1.80 2.06 2fynK1 ARG 226 HG2 -0.03 -0.05 -0.06 -0.04 1.67 1.49 2fynK1 ARG 226 HG3 -0.03 -0.05 0.05 -0.04 1.67 1.60 2fynK1 ARG 226 HD2 -0.04 -0.03 -0.01 -0.04 3.22 3.09 2fynK1 ARG 226 HD3 -0.04 0.01 -0.02 -0.04 3.22 3.13 2fynK1 LYS 227 H 0.02 0.49 -0.13 -0.55 8.42 8.24 2fynK1 LYS 227 HA -0.03 0.02 0.59 -0.75 4.32 4.14 2fynK1 LYS 227 HB2 0.04 0.07 0.21 -0.04 1.87 2.15 2fynK1 LYS 227 HB3 0.06 0.07 0.10 -0.04 1.79 1.97 2fynK1 LYS 227 HG2 -0.06 -0.09 0.08 -0.04 1.46 1.36 2fynK1 LYS 227 HG3 -0.03 0.06 0.08 -0.04 1.46 1.52 2fynK1 LYS 227 HD2 -0.02 -0.02 -0.07 -0.04 1.69 1.54 2fynK1 LYS 227 HD3 -0.01 0.11 -0.01 -0.04 1.68 1.73 2fynK1 LYS 227 HE2 -0.05 -0.10 0.00 -0.04 2.99 2.80 2fynK1 LYS 227 HE3 -0.05 -0.09 -0.01 -0.04 2.99 2.80 2fynK1 GLN 228 H 0.07 0.59 -0.03 -0.55 8.47 8.56 2fynK1 GLN 228 HA 0.17 0.01 0.52 -0.75 4.36 4.30 2fynK1 GLN 228 HB2 0.06 0.14 0.22 -0.04 2.15 2.53 2fynK1 GLN 228 HB3 0.05 -0.05 0.02 -0.04 2.02 2.00 2fynK1 GLN 228 HG2 0.01 -0.05 0.07 -0.04 2.40 2.38 2fynK1 GLN 228 HG3 0.03 0.03 0.06 -0.04 2.39 2.47 2fynK1 GLN 228 HE21 0.04 -0.05 -0.02 -0.04 6.97 6.90 2fynK1 GLN 228 HE22 0.03 0.05 0.00 -0.04 7.69 7.73 2fynK1 ALA 229 H 0.05 0.67 -0.07 -0.55 8.40 8.50 2fynK1 ALA 229 HA 0.07 -0.05 0.40 -0.75 4.34 4.00 2fynK1 ALA 229 HB3 0.02 0.05 0.11 -0.04 1.41 1.55 2fynK1 GLY 230 H 0.02 0.29 -0.50 -0.55 8.43 7.69 2fynK1 GLY 230 HA2 -0.05 -0.03 0.38 -0.51 4.01 3.80 2fynK1 GLY 230 HA3 -0.12 0.08 0.37 -0.51 4.01 3.83 2fynK1 PHE 231 H 0.08 0.57 0.06 -0.55 8.34 8.50 2fynK1 PHE 231 HA -0.06 -0.01 0.40 -0.75 4.62 4.19 2fynK1 PHE 231 HB2 -0.05 0.14 0.26 -0.04 3.15 3.47 2fynK1 PHE 231 HB3 -0.04 -0.07 -0.01 -0.04 3.06 2.91 2fynK1 PHE 231 HD2 -0.08 0.07 0.06 -0.04 7.28 7.28 2fynK1 PHE 231 HE2 -0.24 0.11 0.03 -0.04 7.38 7.24 2fynK1 PHE 231 HZ -2.10 -0.05 -0.09 -0.04 7.32 5.04 2fynK1 THR 232 H 0.17 0.53 -0.04 -0.55 8.28 8.39 2fynK1 THR 232 HA 0.03 -0.06 0.43 -0.75 4.39 4.04 2fynK1 THR 232 HB 0.14 0.12 0.17 -0.04 4.32 4.70 2fynK1 THR 232 HG23 0.18 -0.02 -0.04 -0.04 1.22 1.30 2fynK1 ALA 233 H 0.11 0.63 -0.08 -0.55 8.40 8.51 2fynK1 ALA 233 HA 0.22 -0.07 0.39 -0.75 4.34 4.13 2fynK1 ALA 233 HB3 0.04 0.04 0.14 -0.04 1.41 1.58 2fynK1 VAL 234 H 0.03 0.53 -0.25 -0.55 8.24 8.00 2fynK1 VAL 234 HA 0.02 -0.00 0.52 -0.75 4.13 3.91 2fynK1 VAL 234 HB -0.05 0.14 0.20 -0.04 2.12 2.38 2fynK1 VAL 234 HG13 -0.04 -0.04 -0.04 -0.04 0.97 0.82 2fynK1 VAL 234 HG23 -0.11 0.07 0.02 -0.04 0.95 0.90 2fynK1 MET 235 H 0.06 0.64 0.11 -0.55 8.47 8.73 2fynK1 MET 235 HA 0.03 0.01 0.51 -0.75 4.52 4.31 2fynK1 MET 235 HB2 -0.12 0.03 0.22 -0.04 2.15 2.24 2fynK1 MET 235 HB3 -0.06 -0.06 0.06 -0.04 2.03 1.93 2fynK1 MET 235 HG2 0.08 0.22 -0.06 -0.04 2.63 2.83 2fynK1 MET 235 HG3 0.00 -0.04 -0.00 -0.04 2.56 2.48 2fynK1 MET 235 HE3 0.29 -0.01 -0.02 -0.04 2.10 2.32 2fynK1 PHE 236 H 0.04 0.64 0.11 -0.55 8.34 8.58 2fynK1 PHE 236 HA 0.02 -0.03 0.39 -0.75 4.62 4.25 2fynK1 PHE 236 HB2 0.01 0.17 0.15 -0.04 3.15 3.44 2fynK1 PHE 236 HB3 0.01 -0.02 -0.06 -0.04 3.06 2.95 2fynK1 PHE 236 HD2 0.01 0.01 -0.06 -0.04 7.28 7.20 2fynK1 PHE 236 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.33 2fynK1 PHE 236 HZ 0.01 -0.01 0.00 -0.04 7.32 7.28 2fynK1 LEU 237 H 0.16 0.45 -0.44 -0.55 8.37 7.99 2fynK1 LEU 237 HA 0.08 -0.00 0.59 -0.75 4.35 4.27 2fynK1 LEU 237 HB2 0.05 0.18 0.19 -0.04 1.64 2.02 2fynK1 LEU 237 HB3 0.03 -0.07 0.03 -0.04 1.64 1.59 2fynK1 LEU 237 HG 0.08 -0.06 0.00 -0.04 1.64 1.62 2fynK1 LEU 237 HD13 0.02 0.03 0.00 -0.04 0.93 0.93 2fynK1 LEU 237 HD23 0.02 -0.02 -0.00 -0.04 0.89 0.84 2fynK1 THR 238 H 0.05 0.64 0.04 -0.55 8.28 8.46 2fynK1 THR 238 HA 0.02 0.02 0.56 -0.75 4.39 4.24 2fynK1 THR 238 HB 0.03 0.04 0.24 -0.04 4.32 4.58 2fynK1 THR 238 HG23 0.02 -0.03 0.00 -0.04 1.22 1.17 2fynK1 VAL 239 H 0.05 0.64 -0.13 -0.55 8.24 8.25 2fynK1 VAL 239 HA 0.04 0.04 0.56 -0.75 4.13 4.02 2fynK1 VAL 239 HB 0.06 0.15 0.20 -0.04 2.12 2.48 2fynK1 VAL 239 HG13 0.05 -0.02 -0.11 -0.04 0.97 0.85 2fynK1 VAL 239 HG23 0.01 0.00 0.03 -0.04 0.95 0.95 2fynK1 LEU 240 H 0.09 0.73 0.16 -0.55 8.37 8.80 2fynK1 LEU 240 HA 0.06 -0.04 0.35 -0.75 4.35 3.97 2fynK1 LEU 240 HB2 0.09 0.04 0.18 -0.04 1.64 1.91 2fynK1 LEU 240 HB3 0.07 0.07 0.15 -0.04 1.64 1.89 2fynK1 LEU 240 HG 0.04 0.00 -0.11 -0.04 1.64 1.53 2fynK1 LEU 240 HD13 0.04 -0.03 0.09 -0.04 0.93 1.00 2fynK1 LEU 240 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 2fynK1 SER 241 H 0.05 0.30 -0.82 -0.55 8.46 7.44 2fynK1 SER 241 HA 0.06 0.04 0.54 -0.75 4.49 4.37 2fynK1 SER 241 HB2 0.03 0.11 0.18 -0.04 3.95 4.22 2fynK1 SER 241 HB3 0.02 -0.08 0.01 -0.04 3.93 3.83 2fynK1 VAL 242 H 0.05 0.49 0.06 -0.55 8.24 8.29 2fynK1 VAL 242 HA 0.13 -0.01 0.46 -0.75 4.13 3.95 2fynK1 VAL 242 HB 0.06 0.09 0.29 -0.04 2.12 2.52 2fynK1 VAL 242 HG13 0.09 -0.03 -0.04 -0.04 0.97 0.95 2fynK1 VAL 242 HG23 0.03 0.07 0.17 -0.04 0.95 1.18 2fynK1 LEU 243 H 0.07 0.68 -0.11 -0.55 8.37 8.47 2fynK1 LEU 243 HA 0.06 0.00 0.43 -0.75 4.35 4.08 2fynK1 LEU 243 HB2 0.05 0.06 0.05 -0.04 1.64 1.77 2fynK1 LEU 243 HB3 0.04 -0.02 -0.02 -0.04 1.64 1.60 2fynK1 LEU 243 HG 0.05 0.07 -0.02 -0.04 1.64 1.70 2fynK1 LEU 243 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.85 2fynK1 LEU 243 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.87 2fynK1 LEU 244 H 0.08 0.58 -0.18 -0.55 8.37 8.29 2fynK1 LEU 244 HA 0.06 -0.03 0.38 -0.75 4.35 4.00 2fynK1 LEU 244 HB2 0.07 0.29 0.33 -0.04 1.64 2.29 2fynK1 LEU 244 HB3 0.08 -0.07 0.02 -0.04 1.64 1.63 2fynK1 LEU 244 HG 0.05 -0.04 0.09 -0.04 1.64 1.70 2fynK1 LEU 244 HD13 0.04 -0.01 0.01 -0.04 0.93 0.93 2fynK1 LEU 244 HD23 0.05 -0.02 0.05 -0.04 0.89 0.92 2fynK1 TYR 245 H 0.19 0.47 -0.55 -0.55 8.29 7.85 2fynK1 TYR 245 HA 0.03 0.01 0.50 -0.75 4.56 4.35 2fynK1 TYR 245 HB2 0.02 0.03 0.10 -0.04 3.06 3.17 2fynK1 TYR 245 HB3 0.02 0.28 0.29 -0.04 2.98 3.53 2fynK1 TYR 245 HD2 0.02 0.02 0.06 -0.04 7.15 7.21 2fynK1 TYR 245 HE2 0.01 -0.01 0.00 -0.04 6.85 6.81 2fynK1 LEU 246 H 0.04 0.57 0.09 -0.55 8.37 8.53 2fynK1 LEU 246 HA -0.32 -0.04 0.46 -0.75 4.35 3.70 2fynK1 LEU 246 HB2 -0.01 0.09 0.19 -0.04 1.64 1.87 2fynK1 LEU 246 HB3 -0.05 -0.05 0.06 -0.04 1.64 1.56 2fynK1 LEU 246 HG 0.08 0.39 0.23 -0.04 1.64 2.30 2fynK1 LEU 246 HD13 0.04 -0.03 -0.00 -0.04 0.93 0.90 2fynK1 LEU 246 HD23 -0.05 -0.03 0.03 -0.04 0.89 0.80 2fynK1 THR 247 H -0.00 0.70 -0.05 -0.55 8.28 8.38 2fynK1 THR 247 HA -0.01 0.01 0.29 -0.75 4.39 3.93 2fynK1 THR 247 HB 0.03 0.10 -0.01 -0.04 4.32 4.40 2fynK1 THR 247 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.13 2fynK1 ASN 248 H 0.00 0.28 -0.73 -0.55 8.53 7.53 2fynK1 ASN 248 HA 0.14 0.01 0.47 -0.75 4.76 4.63 2fynK1 ASN 248 HB2 0.12 0.20 0.20 -0.04 2.88 3.35 2fynK1 ASN 248 HB3 0.06 0.11 0.28 -0.04 2.79 3.20 2fynK1 ASN 248 HD21 0.00 -0.05 -0.03 -0.04 7.03 6.91 2fynK1 ASN 248 HD22 0.11 0.01 -0.00 -0.04 7.74 7.82 2fynK1 LYS 249 H -0.20 0.74 0.20 -0.55 8.42 8.61 2fynK1 LYS 249 HA 0.01 -0.04 0.42 -0.75 4.32 3.96 2fynK1 LYS 249 HB2 -0.58 0.06 0.15 -0.04 1.87 1.45 2fynK1 LYS 249 HB3 -0.28 0.03 0.18 -0.04 1.79 1.68 2fynK1 LYS 249 HG2 -0.07 -0.02 -0.10 -0.04 1.46 1.23 2fynK1 LYS 249 HG3 -0.06 -0.03 0.06 -0.04 1.46 1.38 2fynK1 LYS 249 HD2 -0.34 0.01 0.00 -0.04 1.69 1.33 2fynK1 LYS 249 HD3 -0.16 0.00 -0.00 -0.04 1.68 1.48 2fynK1 LYS 249 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2fynK1 LYS 249 HE3 0.04 -0.01 0.01 -0.04 2.99 2.98 2fynK1 ARG 250 H -0.07 0.84 -0.12 -0.55 8.46 8.56 2fynK1 ARG 250 HA -0.01 0.01 0.57 -0.75 4.34 4.16 2fynK1 ARG 250 HB2 -0.03 0.12 0.08 -0.04 1.90 2.03 2fynK1 ARG 250 HB3 -0.02 -0.05 0.18 -0.04 1.80 1.87 2fynK1 ARG 250 HG2 -0.03 -0.03 -0.01 -0.04 1.67 1.56 2fynK1 ARG 250 HG3 -0.07 -0.00 0.05 -0.04 1.67 1.60 2fynK1 ARG 250 HD2 -0.03 0.00 -0.03 -0.04 3.22 3.12 2fynK1 ARG 250 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 2fynK1 LEU 251 H 0.06 0.08 -0.48 -0.55 8.37 7.48 2fynK1 LEU 251 HA -0.06 0.09 0.73 -0.75 4.35 4.36 2fynK1 LEU 251 HB2 -0.04 0.13 -0.00 -0.04 1.64 1.68 2fynK1 LEU 251 HB3 0.01 0.26 0.14 -0.04 1.64 2.01 2fynK1 LEU 251 HG -0.34 -0.05 -0.17 -0.04 1.64 1.04 2fynK1 LEU 251 HD13 -0.18 -0.03 0.09 -0.04 0.93 0.77 2fynK1 LEU 251 HD23 -0.07 -0.02 -0.01 -0.04 0.89 0.76 2fynK1 TRP 252 H 0.21 0.45 0.24 -0.55 7.97 8.32 2fynK1 TRP 252 HA -0.01 0.14 0.59 -0.75 4.62 4.59 2fynK1 TRP 252 HB2 -0.02 0.11 0.14 -0.04 3.23 3.42 2fynK1 TRP 252 HB3 -0.01 -0.10 0.09 -0.04 3.23 3.17 2fynK1 TRP 252 HD1 -0.01 0.13 -0.01 -0.04 7.22 7.30 2fynK1 TRP 252 HE1 0.00 0.00 -0.01 -0.04 10.20 10.15 2fynK1 TRP 252 HE3 -0.00 -0.10 0.05 -0.04 7.59 7.50 2fynK1 TRP 252 HZ2 0.00 -0.00 -0.01 -0.04 7.44 7.39 2fynK1 TRP 252 HZ3 0.00 -0.01 -0.01 -0.04 7.13 7.08 2fynK1 TRP 252 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.14 2fynK1 ALA 253 H 0.09 0.11 -0.02 -0.55 8.40 8.03 2fynK1 ALA 253 HA 0.08 0.03 0.43 -0.75 4.34 4.13 2fynK1 ALA 253 HB3 0.02 0.05 0.06 -0.04 1.41 1.51 2fynK1 GLY 254 H -0.01 0.20 -0.69 -0.55 8.43 7.38 2fynK1 GLY 254 HA2 -0.00 0.11 0.46 -0.51 4.01 4.06 2fynK1 GLY 254 HA3 -0.04 0.02 0.26 -0.51 4.01 3.75 2fynK1 VAL 255 H 0.06 0.27 -0.72 -0.55 8.24 7.30 2fynK1 VAL 255 HA 0.02 0.08 0.59 -0.75 4.13 4.07 2fynK1 VAL 255 HB 0.22 -0.04 0.10 -0.04 2.12 2.36 2fynK1 VAL 255 HG13 0.12 -0.02 -0.07 -0.04 0.97 0.95 2fynK1 VAL 255 HG23 -0.20 -0.01 -0.23 -0.04 0.95 0.46 2fynK1 LYS 256 H 0.20 0.46 0.12 -0.55 8.42 8.64 2fynK1 LYS 256 HA 0.08 0.20 0.69 -0.75 4.32 4.53 2fynK1 LYS 256 HB2 0.13 0.01 -0.02 -0.04 1.87 1.95 2fynK1 LYS 256 HB3 0.18 0.03 0.09 -0.04 1.79 2.05 2fynK1 LYS 256 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 2fynK1 LYS 256 HG3 0.05 0.00 0.05 -0.04 1.46 1.52 2fynK1 LYS 256 HD2 0.04 0.02 0.05 -0.04 1.69 1.76 2fynK1 LYS 256 HD3 0.04 -0.00 0.02 -0.04 1.68 1.70 2fynK1 LYS 256 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.95 2fynK1 LYS 256 HE3 0.01 -0.01 0.02 -0.04 2.99 2.98