============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. TYR 9 0.840 49.817 -13.189 87.717 -99.200 -91.000 PHE 20 1.000 52.700 6.267 87.328 -99.200 -91.000 TYR 24 0.840 55.876 -5.601 77.985 -99.200 -91.000 HIS 46 0.900 58.005 10.777 88.620 -99.200 -91.000 HIS 50 0.900 55.944 4.431 94.744 -99.200 -91.000 TYR 56 0.840 44.682 1.273 88.416 -99.200 -91.000 TRP 70 1.040 51.345 -10.954 93.256 -99.200 -91.000 TRP6 70 1.020 53.471 -10.674 92.267 -99.200 -91.000 TYR 77 0.840 61.685 -4.810 83.974 -99.200 -91.000 PHE 93 1.000 36.533 8.734 66.538 -99.200 -91.000 PHE 95 1.000 35.586 -2.760 64.701 -99.200 -91.000 PHE 100 1.000 32.756 6.186 68.669 -99.200 -91.000 TYR 118 0.840 34.216 5.086 92.380 -99.200 -91.000 HIS 120 0.900 35.959 14.708 89.549 -99.200 -91.000 PHE 124 1.000 43.544 10.194 94.997 -99.200 -91.000 HIS 126 0.900 42.265 9.756 84.421 -99.200 -91.000 PHE 134 1.000 37.072 7.870 79.914 -99.200 -91.000 TYR 146 0.840 35.651 -2.102 83.237 -99.200 -91.000 PHE 150 1.000 42.518 5.748 88.444 -99.200 -91.000 TYR 156 0.840 38.476 16.750 94.581 -99.200 -91.000 HIS 162 0.900 35.367 15.211 101.777 -99.200 -91.000 HIS 164 0.900 39.416 22.405 95.637 -99.200 -91.000 TYR 167 0.840 42.872 30.242 91.076 -99.200 -91.000 TYR 179 0.840 41.637 14.284 73.597 -99.200 -91.000 HIS 185 0.900 46.375 24.267 76.481 -99.200 -91.000 TYR 201 0.840 38.102 21.121 75.016 -99.200 -91.000 TYR 205 0.840 39.213 12.307 68.738 -99.200 -91.000 PHE 206 1.000 34.753 9.450 71.628 -99.200 -91.000 TRP 213 1.040 42.521 21.619 70.036 -99.200 -91.000 TRP6 213 1.020 40.321 22.397 70.437 -99.200 -91.000 TYR 218 0.840 51.065 23.322 76.168 -99.200 -91.000 TYR 237 0.840 28.508 17.800 65.216 -99.200 -91.000 PHE 241 1.000 27.172 16.567 72.029 -99.200 -91.000 TYR 244 0.840 30.035 18.279 79.215 -99.200 -91.000 PHE 247 1.000 27.391 23.455 84.834 -99.200 -91.000 PHE 253 1.000 41.474 25.406 92.371 -99.200 -91.000 TYR 259 0.840 30.327 15.413 89.435 -99.200 -91.000 TYR 261 0.840 22.752 21.719 83.676 -99.200 -91.000 PHE 266 1.000 25.937 15.530 77.074 -99.200 -91.000 PHE 270 1.000 19.639 7.510 74.494 -99.200 -91.000 HIS 271 0.900 14.818 9.759 77.822 -99.200 -91.000 PHE 275 1.000 19.340 8.697 69.301 -99.200 -91.000 TYR 277 0.840 21.032 3.890 78.821 -99.200 -91.000 TYR 279 0.840 23.616 -0.456 78.481 -99.200 -91.000 PHE 281 1.000 27.745 1.018 73.646 -99.200 -91.000 TRP 283 1.040 31.312 -0.983 70.092 -99.200 -91.000 TRP6 283 1.020 31.594 1.284 70.667 -99.200 -91.000 PHE 288 1.000 23.933 -7.220 62.226 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ckiA1 MET 1 HA -0.00 -0.06 0.14 -0.75 4.52 3.84 1ckiA1 MET 1 HB2 -0.00 0.02 -0.09 -0.04 2.15 2.03 1ckiA1 MET 1 HB3 -0.01 -0.05 0.06 -0.04 2.03 1.99 1ckiA1 MET 1 HG2 -0.00 -0.01 0.01 -0.04 2.63 2.59 1ckiA1 MET 1 HG3 -0.00 0.00 0.00 -0.04 2.56 2.52 1ckiA1 MET 1 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.06 1ckiA1 GLU 2 H -0.01 0.05 0.06 -0.55 8.60 8.16 1ckiA1 GLU 2 HA -0.00 0.06 0.49 -0.75 4.29 4.09 1ckiA1 GLU 2 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 1ckiA1 GLU 2 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.96 1ckiA1 GLU 2 HG2 -0.01 0.03 -0.26 -0.04 2.34 2.06 1ckiA1 GLU 2 HG3 -0.00 0.02 0.04 -0.04 2.34 2.35 1ckiA1 LEU 3 H -0.00 0.14 0.17 -0.55 8.37 8.13 1ckiA1 LEU 3 HA -0.01 0.12 0.68 -0.75 4.35 4.39 1ckiA1 LEU 3 HB2 -0.00 0.07 0.07 -0.04 1.64 1.74 1ckiA1 LEU 3 HB3 -0.01 0.00 0.14 -0.04 1.64 1.74 1ckiA1 LEU 3 HG -0.03 -0.07 -0.23 -0.04 1.64 1.27 1ckiA1 LEU 3 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.88 1ckiA1 LEU 3 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.77 1ckiA1 ARG 4 H -0.01 0.28 0.15 -0.55 8.46 8.33 1ckiA1 ARG 4 HA -0.01 0.03 0.91 -0.75 4.34 4.51 1ckiA1 ARG 4 HB2 -0.03 0.03 -0.17 -0.04 1.90 1.68 1ckiA1 ARG 4 HB3 -0.05 -0.03 -0.31 -0.04 1.80 1.38 1ckiA1 ARG 4 HG2 -0.02 0.11 -0.71 -0.04 1.67 1.01 1ckiA1 ARG 4 HG3 -0.03 0.10 -0.35 -0.04 1.67 1.35 1ckiA1 ARG 4 HD2 -0.06 -0.04 -0.31 -0.04 3.22 2.76 1ckiA1 ARG 4 HD3 -0.03 -0.03 -0.16 -0.04 3.22 2.96 1ckiA1 VAL 8 H 0.00 0.79 0.19 -0.55 8.24 8.67 1ckiA1 VAL 8 HA 0.02 0.17 0.89 -0.75 4.13 4.46 1ckiA1 VAL 8 HB 0.06 0.04 0.04 -0.04 2.12 2.22 1ckiA1 VAL 8 HG13 0.13 -0.02 -0.22 -0.04 0.97 0.82 1ckiA1 VAL 8 HG23 -0.05 0.00 -0.19 -0.04 0.95 0.67 1ckiA1 GLY 9 H 0.06 0.19 0.07 -0.55 8.43 8.21 1ckiA1 GLY 9 HA2 0.08 0.09 0.33 -0.51 4.01 4.01 1ckiA1 GLY 9 HA3 -0.22 -0.03 0.46 -0.51 4.01 3.72 1ckiA1 ASN 10 H -0.38 -0.08 0.28 -0.55 8.53 7.80 1ckiA1 ASN 10 HA -0.12 0.27 0.84 -0.75 4.76 4.99 1ckiA1 ASN 10 HB2 -0.26 -0.02 -0.03 -0.04 2.88 2.53 1ckiA1 ASN 10 HB3 -0.13 0.05 0.07 -0.04 2.79 2.73 1ckiA1 ASN 10 HD21 -0.00 -0.01 -0.10 -0.04 7.03 6.88 1ckiA1 ASN 10 HD22 -0.05 0.07 -0.03 -0.04 7.74 7.69 1ckiA1 ARG 11 H -0.46 -0.11 0.23 -0.55 8.46 7.57 1ckiA1 ARG 11 HA -0.25 0.27 0.80 -0.75 4.34 4.40 1ckiA1 ARG 11 HB2 -0.41 -0.23 0.13 -0.04 1.90 1.35 1ckiA1 ARG 11 HB3 -0.35 0.15 -0.13 -0.04 1.80 1.43 1ckiA1 ARG 11 HG2 -1.58 0.02 -0.12 -0.04 1.67 -0.05 1ckiA1 ARG 11 HG3 -0.77 0.03 -0.08 -0.04 1.67 0.81 1ckiA1 ARG 11 HD2 -0.58 0.10 -0.05 -0.04 3.22 2.64 1ckiA1 ARG 11 HD3 -0.45 0.05 -0.17 -0.04 3.22 2.61 1ckiA1 TYR 12 H -0.31 0.21 0.18 -0.55 8.29 7.82 1ckiA1 TYR 12 HA -0.09 0.21 0.89 -0.75 4.56 4.81 1ckiA1 TYR 12 HB2 -0.11 0.06 0.12 -0.04 3.06 3.09 1ckiA1 TYR 12 HB3 -0.06 0.03 -0.13 -0.04 2.98 2.78 1ckiA1 TYR 12 HD2 -0.20 0.02 -0.18 -0.04 7.15 6.75 1ckiA1 TYR 12 HE2 -0.27 0.03 -0.11 -0.04 6.85 6.46 1ckiA1 ARG 13 H 0.02 0.68 0.34 -0.55 8.46 8.96 1ckiA1 ARG 13 HA -0.01 0.07 0.61 -0.75 4.34 4.26 1ckiA1 ARG 13 HB2 -0.02 -0.01 0.12 -0.04 1.90 1.95 1ckiA1 ARG 13 HB3 0.01 -0.08 0.20 -0.04 1.80 1.89 1ckiA1 ARG 13 HG2 0.00 0.25 -0.07 -0.04 1.67 1.81 1ckiA1 ARG 13 HG3 -0.01 -0.03 -0.03 -0.04 1.67 1.57 1ckiA1 ARG 13 HD2 0.00 -0.07 -0.14 -0.04 3.22 2.97 1ckiA1 ARG 13 HD3 0.00 0.03 -0.07 -0.04 3.22 3.14 1ckiA1 LEU 14 H -0.00 0.33 0.28 -0.55 8.37 8.43 1ckiA1 LEU 14 HA 0.02 0.05 0.57 -0.75 4.35 4.23 1ckiA1 LEU 14 HB2 -0.05 -0.09 -0.03 -0.04 1.64 1.43 1ckiA1 LEU 14 HB3 -0.03 0.02 -0.03 -0.04 1.64 1.57 1ckiA1 LEU 14 HG -0.03 0.22 -0.03 -0.04 1.64 1.76 1ckiA1 LEU 14 HD13 -0.11 -0.01 -0.09 -0.04 0.93 0.67 1ckiA1 LEU 14 HD23 -0.32 -0.03 -0.11 -0.04 0.89 0.39 1ckiA1 GLY 15 H 0.08 0.57 0.29 -0.55 8.43 8.82 1ckiA1 GLY 15 HA2 0.04 0.17 0.86 -0.51 4.01 4.56 1ckiA1 GLY 15 HA3 0.04 -0.06 0.27 -0.51 4.01 3.75 1ckiA1 ARG 16 H 0.03 0.08 0.13 -0.55 8.46 8.15 1ckiA1 ARG 16 HA 0.05 0.09 0.42 -0.75 4.34 4.14 1ckiA1 ARG 16 HB2 -0.00 0.04 0.11 -0.04 1.90 2.01 1ckiA1 ARG 16 HB3 -0.00 -0.02 0.13 -0.04 1.80 1.87 1ckiA1 ARG 16 HG2 -0.05 -0.05 -0.34 -0.04 1.67 1.19 1ckiA1 ARG 16 HG3 -0.07 0.03 -0.12 -0.04 1.67 1.47 1ckiA1 ARG 16 HD2 -0.04 0.05 -0.05 -0.04 3.22 3.14 1ckiA1 ARG 16 HD3 -0.03 -0.00 0.01 -0.04 3.22 3.16 1ckiA1 LYS 17 H -0.12 0.14 0.18 -0.55 8.42 8.07 1ckiA1 LYS 17 HA -0.77 0.11 0.81 -0.75 4.32 3.71 1ckiA1 LYS 17 HB2 -0.63 0.01 0.14 -0.04 1.87 1.35 1ckiA1 LYS 17 HB3 -0.24 -0.01 0.23 -0.04 1.79 1.73 1ckiA1 LYS 17 HG2 -0.34 -0.10 -0.11 -0.04 1.46 0.87 1ckiA1 LYS 17 HG3 -0.83 0.05 0.02 -0.04 1.46 0.65 1ckiA1 LYS 17 HD2 -0.14 -0.01 -0.01 -0.04 1.69 1.50 1ckiA1 LYS 17 HD3 -0.13 -0.02 -0.08 -0.04 1.68 1.40 1ckiA1 LYS 17 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1ckiA1 LYS 17 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.86 1ckiA1 ILE 18 H -0.20 0.24 0.34 -0.55 8.25 8.09 1ckiA1 ILE 18 HA -0.09 0.12 0.60 -0.75 4.18 4.05 1ckiA1 ILE 18 HB -0.07 -0.01 0.07 -0.04 1.89 1.85 1ckiA1 ILE 18 HG12 -0.08 -0.04 -0.15 -0.04 1.49 1.17 1ckiA1 ILE 18 HG13 -0.07 0.03 -0.27 -0.04 1.21 0.85 1ckiA1 ILE 18 HG23 -0.05 0.00 -0.05 -0.04 0.93 0.79 1ckiA1 ILE 18 HD13 -0.04 -0.01 -0.18 -0.04 0.88 0.61 1ckiA1 GLY 19 H -0.19 0.30 -0.00 -0.55 8.43 7.99 1ckiA1 GLY 19 HA2 -0.07 0.02 0.27 -0.51 4.01 3.73 1ckiA1 GLY 19 HA3 -0.06 0.15 0.68 -0.51 4.01 4.27 1ckiA1 SER 20 H -0.03 0.16 0.19 -0.55 8.46 8.23 1ckiA1 SER 20 HA -0.00 0.07 1.07 -0.75 4.49 4.87 1ckiA1 SER 20 HB2 0.02 0.11 0.18 -0.04 3.95 4.21 1ckiA1 SER 20 HB3 -0.00 -0.02 0.02 -0.04 3.93 3.88 1ckiA1 GLY 21 H 0.03 0.68 0.28 -0.55 8.43 8.87 1ckiA1 GLY 21 HA2 -0.02 0.10 0.51 -0.51 4.01 4.09 1ckiA1 GLY 21 HA3 -0.01 -0.06 0.19 -0.51 4.01 3.62 1ckiA1 SER 22 H -0.09 0.05 0.08 -0.55 8.46 7.95 1ckiA1 SER 22 HA 0.05 0.20 0.66 -0.75 4.49 4.64 1ckiA1 SER 22 HB2 -0.00 0.12 0.00 -0.04 3.95 4.03 1ckiA1 SER 22 HB3 -0.11 0.04 0.06 -0.04 3.93 3.88 1ckiA1 PHE 23 H -0.02 0.01 -0.04 -0.55 8.34 7.73 1ckiA1 PHE 23 HA 0.01 0.20 0.56 -0.75 4.62 4.64 1ckiA1 PHE 23 HB2 0.02 -0.01 0.09 -0.04 3.15 3.21 1ckiA1 PHE 23 HB3 0.01 -0.04 0.13 -0.04 3.06 3.11 1ckiA1 PHE 23 HD2 -0.01 0.02 -0.31 -0.04 7.28 6.93 1ckiA1 PHE 23 HE2 -0.05 0.01 -0.07 -0.04 7.38 7.23 1ckiA1 PHE 23 HZ -0.06 0.31 0.11 -0.04 7.32 7.63 1ckiA1 GLY 24 H 0.15 0.48 -0.48 -0.55 8.43 8.03 1ckiA1 GLY 24 HA2 0.11 0.03 0.29 -0.51 4.01 3.93 1ckiA1 GLY 24 HA3 0.13 0.26 0.75 -0.51 4.01 4.63 1ckiA1 ASP 25 H 0.13 0.27 0.29 -0.55 8.40 8.54 1ckiA1 ASP 25 HA 0.04 0.06 1.13 -0.75 4.63 5.11 1ckiA1 ASP 25 HB2 0.27 -0.05 0.08 -0.04 2.71 2.97 1ckiA1 ASP 25 HB3 -0.07 0.18 0.09 -0.04 2.70 2.86 1ckiA1 ILE 26 H -0.03 0.76 0.26 -0.55 8.25 8.69 1ckiA1 ILE 26 HA 0.09 0.24 0.92 -0.75 4.18 4.68 1ckiA1 ILE 26 HB -0.04 -0.01 -0.09 -0.04 1.89 1.71 1ckiA1 ILE 26 HG12 -0.02 0.01 -0.21 -0.04 1.49 1.23 1ckiA1 ILE 26 HG13 0.02 0.02 -0.25 -0.04 1.21 0.95 1ckiA1 ILE 26 HG23 -0.02 -0.01 -0.22 -0.04 0.93 0.64 1ckiA1 ILE 26 HD13 0.01 -0.05 -0.54 -0.04 0.88 0.26 1ckiA1 TYR 27 H 0.19 0.80 0.42 -0.55 8.29 9.15 1ckiA1 TYR 27 HA -0.03 -0.01 1.13 -0.75 4.56 4.89 1ckiA1 TYR 27 HB2 -0.05 -0.05 0.05 -0.04 3.06 2.97 1ckiA1 TYR 27 HB3 -0.04 0.20 -0.02 -0.04 2.98 3.08 1ckiA1 TYR 27 HD2 -0.04 0.21 -0.21 -0.04 7.15 7.06 1ckiA1 TYR 27 HE2 -0.03 -0.03 -0.07 -0.04 6.85 6.68 1ckiA1 LEU 28 H 0.04 0.68 0.26 -0.55 8.37 8.80 1ckiA1 LEU 28 HA -0.00 0.19 0.66 -0.75 4.35 4.44 1ckiA1 LEU 28 HB2 -0.01 0.03 0.15 -0.04 1.64 1.77 1ckiA1 LEU 28 HB3 0.01 -0.10 0.02 -0.04 1.64 1.53 1ckiA1 LEU 28 HG -0.03 0.04 0.07 -0.04 1.64 1.68 1ckiA1 LEU 28 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.85 1ckiA1 LEU 28 HD23 -0.01 0.01 0.06 -0.04 0.89 0.90 1ckiA1 GLY 29 H -0.00 0.59 0.34 -0.55 8.43 8.81 1ckiA1 GLY 29 HA2 0.03 0.29 0.76 -0.51 4.01 4.58 1ckiA1 GLY 29 HA3 0.02 -0.07 0.14 -0.51 4.01 3.59 1ckiA1 THR 30 H 0.06 0.56 0.19 -0.55 8.28 8.54 1ckiA1 THR 30 HA 0.04 0.23 0.93 -0.75 4.39 4.84 1ckiA1 THR 30 HB 0.02 -0.03 0.06 -0.04 4.32 4.32 1ckiA1 THR 30 HG23 0.01 -0.00 -0.36 -0.04 1.22 0.82 1ckiA1 ASP 31 H 0.10 0.83 0.12 -0.55 8.40 8.90 1ckiA1 ASP 31 HA 0.04 0.10 0.52 -0.75 4.63 4.53 1ckiA1 ASP 31 HB2 0.39 0.08 0.06 -0.04 2.71 3.20 1ckiA1 ASP 31 HB3 0.09 -0.15 0.22 -0.04 2.70 2.81 1ckiA1 ILE 32 H -0.09 0.72 0.52 -0.55 8.25 8.84 1ckiA1 ILE 32 HA -0.04 0.03 0.38 -0.75 4.18 3.79 1ckiA1 ILE 32 HB -0.08 0.08 0.23 -0.04 1.89 2.08 1ckiA1 ILE 32 HG12 -0.05 0.02 0.02 -0.04 1.49 1.44 1ckiA1 ILE 32 HG13 -0.05 0.00 0.08 -0.04 1.21 1.21 1ckiA1 ILE 32 HG23 -0.11 -0.02 -0.03 -0.04 0.93 0.73 1ckiA1 ILE 32 HD13 -0.03 -0.01 0.01 -0.04 0.88 0.81 1ckiA1 ALA 33 H -0.17 0.07 -0.25 -0.55 8.40 7.50 1ckiA1 ALA 33 HA -0.09 0.12 0.33 -0.75 4.34 3.95 1ckiA1 ALA 33 HB3 -0.15 0.00 0.03 -0.04 1.41 1.25 1ckiA1 ALA 34 H -0.04 0.28 -0.38 -0.55 8.40 7.71 1ckiA1 ALA 34 HA -0.02 0.15 0.44 -0.75 4.34 4.15 1ckiA1 ALA 34 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.34 1ckiA1 GLY 35 H -0.02 0.30 0.10 -0.55 8.43 8.27 1ckiA1 GLY 35 HA2 -0.01 -0.02 0.21 -0.51 4.01 3.68 1ckiA1 GLY 35 HA3 -0.01 0.05 0.37 -0.51 4.01 3.91 1ckiA1 GLU 36 H 0.02 0.11 -0.10 -0.55 8.60 8.08 1ckiA1 GLU 36 HA 0.01 0.22 0.90 -0.75 4.29 4.66 1ckiA1 GLU 36 HB2 0.02 0.08 -0.09 -0.04 2.09 2.06 1ckiA1 GLU 36 HB3 0.05 -0.14 0.04 -0.04 1.99 1.90 1ckiA1 GLU 36 HG2 -0.00 0.23 -0.15 -0.04 2.34 2.38 1ckiA1 GLU 36 HG3 0.00 0.02 0.00 -0.04 2.34 2.32 1ckiA1 GLU 37 H -0.00 0.19 0.15 -0.55 8.60 8.40 1ckiA1 GLU 37 HA 0.01 0.16 0.77 -0.75 4.29 4.47 1ckiA1 GLU 37 HB2 -0.02 -0.02 0.14 -0.04 2.09 2.15 1ckiA1 GLU 37 HB3 -0.01 0.06 0.15 -0.04 1.99 2.14 1ckiA1 GLU 37 HG2 -0.01 0.01 0.04 -0.04 2.34 2.33 1ckiA1 GLU 37 HG3 -0.00 -0.03 -0.00 -0.04 2.34 2.26 1ckiA1 VAL 38 H -0.01 0.57 0.29 -0.55 8.24 8.54 1ckiA1 VAL 38 HA -0.05 0.08 0.82 -0.75 4.13 4.23 1ckiA1 VAL 38 HB -0.13 0.10 0.05 -0.04 2.12 2.11 1ckiA1 VAL 38 HG13 -0.03 0.04 -0.31 -0.04 0.97 0.63 1ckiA1 VAL 38 HG23 -0.16 -0.03 -0.33 -0.04 0.95 0.39 1ckiA1 ALA 39 H -0.09 0.72 0.25 -0.55 8.40 8.74 1ckiA1 ALA 39 HA -0.03 0.24 0.89 -0.75 4.34 4.69 1ckiA1 ALA 39 HB3 -0.06 -0.00 -0.05 -0.04 1.41 1.25 1ckiA1 ILE 40 H 0.01 0.84 0.27 -0.55 8.25 8.82 1ckiA1 ILE 40 HA -0.05 0.19 1.04 -0.75 4.18 4.60 1ckiA1 ILE 40 HB 0.01 -0.00 -0.02 -0.04 1.89 1.83 1ckiA1 ILE 40 HG12 -0.13 -0.02 -0.27 -0.04 1.49 1.03 1ckiA1 ILE 40 HG13 -0.04 -0.01 -0.44 -0.04 1.21 0.67 1ckiA1 ILE 40 HG23 -0.02 -0.01 -0.22 -0.04 0.93 0.64 1ckiA1 ILE 40 HD13 0.01 -0.01 -0.26 -0.04 0.88 0.58 1ckiA1 LYS 41 H -0.00 0.85 0.35 -0.55 8.42 9.06 1ckiA1 LYS 41 HA 0.07 0.30 1.04 -0.75 4.32 4.98 1ckiA1 LYS 41 HB2 0.01 -0.03 -0.03 -0.04 1.87 1.78 1ckiA1 LYS 41 HB3 0.04 -0.10 0.14 -0.04 1.79 1.84 1ckiA1 LYS 41 HG2 0.10 0.13 -0.11 -0.04 1.46 1.54 1ckiA1 LYS 41 HG3 0.07 0.05 -0.22 -0.04 1.46 1.32 1ckiA1 LYS 41 HD2 0.05 -0.03 -0.14 -0.04 1.69 1.53 1ckiA1 LYS 41 HD3 0.12 -0.06 -0.09 -0.04 1.68 1.61 1ckiA1 LYS 41 HE2 0.17 0.41 -0.24 -0.04 2.99 3.30 1ckiA1 LYS 41 HE3 0.06 0.02 -0.41 -0.04 2.99 2.62 1ckiA1 LEU 42 H 0.07 0.43 0.28 -0.55 8.37 8.60 1ckiA1 LEU 42 HA 0.01 0.35 1.13 -0.75 4.35 5.08 1ckiA1 LEU 42 HB2 -0.18 -0.02 0.05 -0.04 1.64 1.45 1ckiA1 LEU 42 HB3 -0.38 -0.02 -0.04 -0.04 1.64 1.15 1ckiA1 LEU 42 HG -0.24 -0.02 -0.28 -0.04 1.64 1.07 1ckiA1 LEU 42 HD13 -0.86 0.00 -0.10 -0.04 0.93 -0.08 1ckiA1 LEU 42 HD23 -0.24 0.01 -0.17 -0.04 0.89 0.45 1ckiA1 GLU 43 H 0.18 0.44 0.31 -0.55 8.60 8.99 1ckiA1 GLU 43 HA 0.15 0.13 0.91 -0.75 4.29 4.72 1ckiA1 GLU 43 HB2 0.08 0.07 -0.16 -0.04 2.09 2.03 1ckiA1 GLU 43 HB3 0.07 -0.09 0.12 -0.04 1.99 2.04 1ckiA1 GLU 43 HG2 0.02 0.20 -0.09 -0.04 2.34 2.43 1ckiA1 GLU 43 HG3 0.03 0.06 0.03 -0.04 2.34 2.42 1ckiA1 CYS 44 H 0.13 0.13 0.18 -0.55 8.50 8.39 1ckiA1 CYS 44 HA -0.24 0.53 0.88 -0.75 4.58 4.99 1ckiA1 CYS 44 HB2 -0.20 -0.01 0.16 -0.04 2.97 2.89 1ckiA1 CYS 44 HB3 -0.14 0.02 0.17 -0.04 2.97 2.98 1ckiA1 VAL 45 H -0.16 0.45 0.15 -0.55 8.24 8.13 1ckiA1 VAL 45 HA -0.05 0.05 0.16 -0.75 4.13 3.54 1ckiA1 VAL 45 HB -0.09 -0.03 0.08 -0.04 2.12 2.04 1ckiA1 VAL 45 HG13 -0.05 -0.01 0.02 -0.04 0.97 0.90 1ckiA1 VAL 45 HG23 -0.06 0.01 -0.15 -0.04 0.95 0.71 1ckiA1 LYS 46 H -0.06 0.04 -0.68 -0.55 8.42 7.17 1ckiA1 LYS 46 HA -0.03 0.02 0.38 -0.75 4.32 3.94 1ckiA1 LYS 46 HB2 -0.01 0.02 0.06 -0.04 1.87 1.90 1ckiA1 LYS 46 HB3 -0.03 0.00 0.08 -0.04 1.79 1.80 1ckiA1 LYS 46 HG2 -0.01 0.03 0.09 -0.04 1.46 1.54 1ckiA1 LYS 46 HG3 -0.00 -0.09 0.19 -0.04 1.46 1.52 1ckiA1 LYS 46 HD2 0.00 0.01 0.03 -0.04 1.69 1.70 1ckiA1 LYS 46 HD3 -0.00 0.01 0.04 -0.04 1.68 1.69 1ckiA1 LYS 46 HE2 0.02 -0.02 0.06 -0.04 2.99 3.01 1ckiA1 LYS 46 HE3 0.02 -0.02 0.05 -0.04 2.99 3.00 1ckiA1 THR 47 H -0.02 0.18 0.29 -0.55 8.28 8.18 1ckiA1 THR 47 HA -0.02 0.04 0.31 -0.75 4.39 3.97 1ckiA1 THR 47 HB -0.01 -0.01 0.13 -0.04 4.32 4.38 1ckiA1 THR 47 HG23 -0.02 0.00 0.11 -0.04 1.22 1.27 1ckiA1 LYS 48 H 0.01 0.42 -0.78 -0.55 8.42 7.51 1ckiA1 LYS 48 HA 0.02 0.03 0.35 -0.75 4.32 3.97 1ckiA1 LYS 48 HB2 0.02 -0.05 0.05 -0.04 1.87 1.84 1ckiA1 LYS 48 HB3 0.04 -0.04 0.10 -0.04 1.79 1.85 1ckiA1 LYS 48 HG2 0.03 0.04 -0.02 -0.04 1.46 1.47 1ckiA1 LYS 48 HG3 0.02 -0.03 0.01 -0.04 1.46 1.42 1ckiA1 LYS 48 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.64 1ckiA1 LYS 48 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.64 1ckiA1 LYS 48 HE2 0.12 -0.00 -0.18 -0.04 2.99 2.89 1ckiA1 LYS 48 HE3 0.05 0.02 -0.19 -0.04 2.99 2.83 1ckiA1 HIS 49 H 0.05 0.10 -0.15 -0.55 8.41 7.87 1ckiA1 HIS 49 HA -0.02 0.19 0.46 -0.75 4.63 4.52 1ckiA1 HIS 49 HB2 -0.01 0.10 -0.15 -0.04 3.26 3.16 1ckiA1 HIS 49 HB3 -0.03 -0.08 0.04 -0.04 3.20 3.09 1ckiA1 HIS 49 HD2 -0.02 0.07 -0.01 -0.04 6.97 6.97 1ckiA1 HIS 49 HE1 0.04 -0.00 -0.00 -0.04 7.75 7.74 1ckiA1 PRO 50 HA -0.12 -0.05 0.45 -0.51 4.44 4.21 1ckiA1 PRO 50 HB2 -0.00 -0.05 -0.06 -0.04 2.28 2.13 1ckiA1 PRO 50 HB3 -0.04 0.07 -0.01 -0.04 2.02 2.00 1ckiA1 PRO 50 HG2 0.06 0.04 0.08 -0.04 2.03 2.16 1ckiA1 PRO 50 HG3 -0.04 0.06 0.03 -0.04 2.03 2.04 1ckiA1 PRO 50 HD2 0.04 0.27 -0.13 -0.04 3.68 3.81 1ckiA1 PRO 50 HD3 -0.00 -0.05 -0.12 -0.04 3.65 3.43 1ckiA1 GLN 51 H -0.36 -0.04 0.26 -0.55 8.47 7.78 1ckiA1 GLN 51 HA -0.63 0.26 1.00 -0.75 4.36 4.24 1ckiA1 GLN 51 HB2 -1.64 -0.01 0.10 -0.04 2.15 0.56 1ckiA1 GLN 51 HB3 -2.43 -0.06 0.01 -0.04 2.02 -0.50 1ckiA1 GLN 51 HG2 -1.15 0.18 -0.45 -0.04 2.40 0.94 1ckiA1 GLN 51 HG3 -0.94 0.01 -0.04 -0.04 2.39 1.39 1ckiA1 GLN 51 HE21 0.06 0.00 0.01 -0.04 6.97 7.00 1ckiA1 GLN 51 HE22 -0.20 0.03 -0.07 -0.04 7.69 7.41 1ckiA1 LEU 52 H -0.27 0.10 0.15 -0.55 8.37 7.81 1ckiA1 LEU 52 HA 0.25 0.03 0.30 -0.75 4.35 4.18 1ckiA1 LEU 52 HB2 0.03 0.01 0.09 -0.04 1.64 1.73 1ckiA1 LEU 52 HB3 0.06 0.04 -0.11 -0.04 1.64 1.59 1ckiA1 LEU 52 HG 0.12 -0.03 -0.00 -0.04 1.64 1.69 1ckiA1 LEU 52 HD13 0.22 0.01 -0.06 -0.04 0.93 1.07 1ckiA1 LEU 52 HD23 0.06 0.01 -0.22 -0.04 0.89 0.70 1ckiA1 HIS 53 H 0.09 0.06 -0.57 -0.55 8.41 7.44 1ckiA1 HIS 53 HA -0.01 0.09 0.42 -0.75 4.63 4.37 1ckiA1 HIS 53 HB2 -0.03 0.06 -0.03 -0.04 3.26 3.22 1ckiA1 HIS 53 HB3 -0.05 -0.00 -0.01 -0.04 3.20 3.10 1ckiA1 HIS 53 HD2 -0.12 -0.20 -0.34 -0.04 6.97 6.27 1ckiA1 HIS 53 HE1 -0.04 0.04 -0.03 -0.04 7.75 7.68 1ckiA1 ILE 54 H -0.69 0.38 -0.10 -0.55 8.25 7.30 1ckiA1 ILE 54 HA -0.09 0.08 0.45 -0.75 4.18 3.86 1ckiA1 ILE 54 HB -0.20 0.11 0.26 -0.04 1.89 2.01 1ckiA1 ILE 54 HG12 -0.15 0.01 0.03 -0.04 1.49 1.35 1ckiA1 ILE 54 HG13 -1.10 -0.14 0.04 -0.04 1.21 -0.03 1ckiA1 ILE 54 HG23 0.01 0.02 -0.09 -0.04 0.93 0.83 1ckiA1 ILE 54 HD13 -0.20 0.02 0.09 -0.04 0.88 0.75 1ckiA1 GLU 55 H 0.24 0.33 -0.02 -0.55 8.60 8.61 1ckiA1 GLU 55 HA 0.05 0.13 0.29 -0.75 4.29 4.00 1ckiA1 GLU 55 HB2 0.10 0.06 -0.12 -0.04 2.09 2.10 1ckiA1 GLU 55 HB3 0.42 0.01 -0.01 -0.04 1.99 2.36 1ckiA1 GLU 55 HG2 0.43 0.09 -0.32 -0.04 2.34 2.51 1ckiA1 GLU 55 HG3 0.06 -0.08 -0.05 -0.04 2.34 2.23 1ckiA1 SER 56 H 0.11 0.34 -0.61 -0.55 8.46 7.75 1ckiA1 SER 56 HA 0.19 -0.02 0.31 -0.75 4.49 4.22 1ckiA1 SER 56 HB2 0.07 0.20 0.14 -0.04 3.95 4.31 1ckiA1 SER 56 HB3 0.04 0.15 0.07 -0.04 3.93 4.16 1ckiA1 LYS 57 H 0.02 0.44 -0.15 -0.55 8.42 8.17 1ckiA1 LYS 57 HA 0.00 0.01 0.39 -0.75 4.32 3.97 1ckiA1 LYS 57 HB2 -0.02 0.08 0.14 -0.04 1.87 2.03 1ckiA1 LYS 57 HB3 -0.00 -0.04 0.04 -0.04 1.79 1.75 1ckiA1 LYS 57 HG2 0.02 0.51 0.31 -0.04 1.46 2.25 1ckiA1 LYS 57 HG3 0.03 -0.08 0.06 -0.04 1.46 1.42 1ckiA1 LYS 57 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 1ckiA1 LYS 57 HD3 0.02 -0.05 0.01 -0.04 1.68 1.62 1ckiA1 LYS 57 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.96 1ckiA1 LYS 57 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 1ckiA1 ILE 58 H -0.11 0.45 -0.15 -0.55 8.25 7.89 1ckiA1 ILE 58 HA -0.40 0.06 0.38 -0.75 4.18 3.46 1ckiA1 ILE 58 HB -0.42 0.05 0.08 -0.04 1.89 1.56 1ckiA1 ILE 58 HG12 -0.56 -0.01 -0.05 -0.04 1.49 0.83 1ckiA1 ILE 58 HG13 -0.19 0.16 -0.02 -0.04 1.21 1.13 1ckiA1 ILE 58 HG23 -1.11 -0.00 -0.07 -0.04 0.93 -0.30 1ckiA1 ILE 58 HD13 -0.21 -0.00 -0.11 -0.04 0.88 0.52 1ckiA1 TYR 59 H 0.02 0.50 -0.20 -0.55 8.29 8.06 1ckiA1 TYR 59 HA -0.17 0.03 0.34 -0.75 4.56 4.00 1ckiA1 TYR 59 HB2 -0.01 0.11 0.15 -0.04 3.06 3.27 1ckiA1 TYR 59 HB3 0.01 -0.01 -0.07 -0.04 2.98 2.87 1ckiA1 TYR 59 HD2 0.11 0.13 -0.11 -0.04 7.15 7.24 1ckiA1 TYR 59 HE2 0.13 -0.02 -0.03 -0.04 6.85 6.89 1ckiA1 LYS 60 H 0.04 0.48 -0.20 -0.55 8.42 8.19 1ckiA1 LYS 60 HA 0.04 -0.00 0.48 -0.75 4.32 4.08 1ckiA1 LYS 60 HB2 0.00 0.11 0.13 -0.04 1.87 2.08 1ckiA1 LYS 60 HB3 0.01 -0.06 0.10 -0.04 1.79 1.80 1ckiA1 LYS 60 HG2 0.03 -0.08 0.00 -0.04 1.46 1.36 1ckiA1 LYS 60 HG3 0.03 0.39 0.08 -0.04 1.46 1.93 1ckiA1 LYS 60 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1ckiA1 LYS 60 HD3 -0.01 -0.07 -0.06 -0.04 1.68 1.49 1ckiA1 LYS 60 HE2 -0.01 -0.06 -0.06 -0.04 2.99 2.82 1ckiA1 LYS 60 HE3 0.00 0.00 -0.16 -0.04 2.99 2.80 1ckiA1 MET 61 H -0.09 0.29 -0.40 -0.55 8.47 7.72 1ckiA1 MET 61 HA -0.02 0.04 0.56 -0.75 4.52 4.34 1ckiA1 MET 61 HB2 -0.08 -0.02 0.08 -0.04 2.15 2.10 1ckiA1 MET 61 HB3 -0.23 0.10 0.21 -0.04 2.03 2.08 1ckiA1 MET 61 HG2 -0.05 0.04 -0.12 -0.04 2.63 2.45 1ckiA1 MET 61 HG3 0.00 -0.05 0.06 -0.04 2.56 2.53 1ckiA1 MET 61 HE3 0.06 -0.03 -0.06 -0.04 2.10 2.03 1ckiA1 MET 62 H -0.17 0.55 0.01 -0.55 8.47 8.32 1ckiA1 MET 62 HA -0.02 0.05 0.44 -0.75 4.52 4.23 1ckiA1 MET 62 HB2 -0.15 0.04 -0.00 -0.04 2.15 2.00 1ckiA1 MET 62 HB3 0.06 -0.08 0.07 -0.04 2.03 2.04 1ckiA1 MET 62 HG2 -0.60 0.23 0.05 -0.04 2.63 2.27 1ckiA1 MET 62 HG3 -0.97 -0.12 -0.07 -0.04 2.56 1.36 1ckiA1 MET 62 HE3 -0.39 -0.00 -0.06 -0.04 2.10 1.61 1ckiA1 GLN 63 H 0.03 0.10 -0.95 -0.55 8.47 7.10 1ckiA1 GLN 63 HA 0.09 0.01 0.41 -0.75 4.36 4.12 1ckiA1 GLN 63 HB2 0.05 0.14 0.11 -0.04 2.15 2.40 1ckiA1 GLN 63 HB3 0.05 -0.01 -0.00 -0.04 2.02 2.02 1ckiA1 GLN 63 HG2 0.04 -0.03 0.06 -0.04 2.40 2.43 1ckiA1 GLN 63 HG3 0.05 -0.10 0.08 -0.04 2.39 2.38 1ckiA1 GLN 63 HE21 0.13 -0.01 -0.00 -0.04 6.97 7.05 1ckiA1 GLN 63 HE22 0.09 0.36 0.09 -0.04 7.69 8.19 1ckiA1 GLY 64 H 0.05 0.10 0.10 -0.55 8.43 8.14 1ckiA1 GLY 64 HA2 0.02 -0.07 0.35 -0.51 4.01 3.80 1ckiA1 GLY 64 HA3 0.04 0.13 0.45 -0.51 4.01 4.11 1ckiA1 GLY 65 H 0.06 0.46 -0.55 -0.55 8.43 7.85 1ckiA1 GLY 65 HA2 -0.40 -0.03 0.40 -0.51 4.01 3.48 1ckiA1 GLY 65 HA3 -0.89 0.09 0.23 -0.51 4.01 2.94 1ckiA1 VAL 66 H -0.40 0.07 0.15 -0.55 8.24 7.51 1ckiA1 VAL 66 HA -0.16 0.03 0.44 -0.75 4.13 3.68 1ckiA1 VAL 66 HB -0.19 0.00 0.11 -0.04 2.12 2.00 1ckiA1 VAL 66 HG13 -0.14 0.00 -0.03 -0.04 0.97 0.77 1ckiA1 VAL 66 HG23 -0.14 0.00 0.09 -0.04 0.95 0.87 1ckiA1 GLY 67 H -0.28 0.09 0.16 -0.55 8.43 7.85 1ckiA1 GLY 67 HA2 -0.97 -0.03 0.27 -0.51 4.01 2.76 1ckiA1 GLY 67 HA3 -0.29 0.14 0.45 -0.51 4.01 3.80 1ckiA1 ILE 68 H -0.00 0.33 -0.14 -0.55 8.25 7.89 1ckiA1 ILE 68 HA 0.26 0.19 0.85 -0.75 4.18 4.72 1ckiA1 ILE 68 HB 0.12 0.03 0.01 -0.04 1.89 2.01 1ckiA1 ILE 68 HG12 0.05 -0.01 -0.44 -0.04 1.49 1.05 1ckiA1 ILE 68 HG13 0.36 0.14 -0.05 -0.04 1.21 1.62 1ckiA1 ILE 68 HG23 0.25 0.03 -0.19 -0.04 0.93 0.98 1ckiA1 ILE 68 HD13 0.32 -0.00 -0.06 -0.04 0.88 1.10 1ckiA1 PRO 69 HA 0.16 0.02 0.52 -0.51 4.44 4.62 1ckiA1 PRO 69 HB2 -0.03 0.02 -0.10 -0.04 2.28 2.13 1ckiA1 PRO 69 HB3 -0.02 0.03 -0.03 -0.04 2.02 1.96 1ckiA1 PRO 69 HG2 0.31 -0.03 0.00 -0.04 2.03 2.28 1ckiA1 PRO 69 HG3 0.18 -0.03 -0.04 -0.04 2.03 2.10 1ckiA1 PRO 69 HD2 0.41 0.21 0.22 -0.04 3.68 4.48 1ckiA1 PRO 69 HD3 0.33 0.10 -0.06 -0.04 3.65 3.98 1ckiA1 THR 70 H 0.04 0.08 0.16 -0.55 8.28 8.01 1ckiA1 THR 70 HA 0.05 0.16 0.62 -0.75 4.39 4.46 1ckiA1 THR 70 HB 0.01 -0.10 0.08 -0.04 4.32 4.27 1ckiA1 THR 70 HG23 0.03 0.06 -0.03 -0.04 1.22 1.24 1ckiA1 ILE 71 H -0.00 0.21 0.13 -0.55 8.25 8.04 1ckiA1 ILE 71 HA -0.11 0.00 0.71 -0.75 4.18 4.03 1ckiA1 ILE 71 HB -0.02 0.03 0.07 -0.04 1.89 1.93 1ckiA1 ILE 71 HG12 -0.13 0.09 -0.08 -0.04 1.49 1.32 1ckiA1 ILE 71 HG13 -0.08 0.01 -0.04 -0.04 1.21 1.06 1ckiA1 ILE 71 HG23 -0.04 0.01 -0.17 -0.04 0.93 0.68 1ckiA1 ILE 71 HD13 -0.49 -0.03 -0.15 -0.04 0.88 0.18 1ckiA1 ARG 72 H -0.04 0.52 0.43 -0.55 8.46 8.82 1ckiA1 ARG 72 HA 0.06 0.13 0.64 -0.75 4.34 4.42 1ckiA1 ARG 72 HB2 -0.09 -0.03 -0.16 -0.04 1.90 1.57 1ckiA1 ARG 72 HB3 0.05 -0.04 -0.12 -0.04 1.80 1.64 1ckiA1 ARG 72 HG2 -0.04 -0.03 -0.18 -0.04 1.67 1.38 1ckiA1 ARG 72 HG3 -0.08 -0.04 -0.23 -0.04 1.67 1.29 1ckiA1 ARG 72 HD2 0.07 -0.03 -0.08 -0.04 3.22 3.13 1ckiA1 ARG 72 HD3 0.05 0.07 -0.06 -0.04 3.22 3.24 1ckiA1 TRP 73 H 0.11 0.43 0.30 -0.55 7.97 8.26 1ckiA1 TRP 73 HA 0.02 0.17 0.62 -0.75 4.62 4.68 1ckiA1 TRP 73 HB2 0.15 0.09 -0.33 -0.04 3.23 3.11 1ckiA1 TRP 73 HB3 0.04 -0.11 -0.11 -0.04 3.23 3.01 1ckiA1 TRP 73 HD1 0.07 0.08 0.08 -0.04 7.22 7.41 1ckiA1 TRP 73 HE1 0.04 0.01 0.03 -0.04 10.20 10.25 1ckiA1 TRP 73 HE3 0.07 -0.05 -0.35 -0.04 7.59 7.23 1ckiA1 TRP 73 HZ2 0.04 0.02 0.01 -0.04 7.44 7.47 1ckiA1 TRP 73 HZ3 0.07 -0.04 -0.27 -0.04 7.13 6.85 1ckiA1 TRP 73 HH2 0.05 0.01 -0.06 -0.04 7.19 7.14 1ckiA1 CYS 74 H -1.01 0.33 0.23 -0.55 8.50 7.51 1ckiA1 CYS 74 HA -0.28 0.38 0.95 -0.75 4.58 4.88 1ckiA1 CYS 74 HB2 -0.30 -0.00 0.04 -0.04 2.97 2.66 1ckiA1 CYS 74 HB3 -0.22 0.01 0.09 -0.04 2.97 2.80 1ckiA1 GLY 75 H -0.35 0.45 0.33 -0.55 8.43 8.30 1ckiA1 GLY 75 HA2 -0.41 0.09 0.37 -0.51 4.01 3.55 1ckiA1 GLY 75 HA3 -0.85 0.05 0.51 -0.51 4.01 3.21 1ckiA1 ALA 76 H 0.00 0.28 0.22 -0.55 8.40 8.36 1ckiA1 ALA 76 HA 0.05 0.28 0.99 -0.75 4.34 4.91 1ckiA1 ALA 76 HB3 0.01 0.02 0.03 -0.04 1.41 1.42 1ckiA1 GLU 77 H 0.13 0.79 0.14 -0.55 8.60 9.11 1ckiA1 GLU 77 HA 0.11 0.12 0.81 -0.75 4.29 4.59 1ckiA1 GLU 77 HB2 0.18 -0.05 -0.06 -0.04 2.09 2.12 1ckiA1 GLU 77 HB3 0.15 0.01 0.07 -0.04 1.99 2.18 1ckiA1 GLU 77 HG2 0.09 0.05 -0.04 -0.04 2.34 2.41 1ckiA1 GLU 77 HG3 0.08 -0.14 0.11 -0.04 2.34 2.36 1ckiA1 GLY 78 H 0.06 0.17 0.08 -0.55 8.43 8.19 1ckiA1 GLY 78 HA2 0.02 0.08 0.36 -0.51 4.01 3.96 1ckiA1 GLY 78 HA3 0.04 0.04 0.40 -0.51 4.01 3.98 1ckiA1 ASP 79 H -0.08 0.16 0.20 -0.55 8.40 8.13 1ckiA1 ASP 79 HA -0.13 0.10 0.49 -0.75 4.63 4.34 1ckiA1 ASP 79 HB2 -0.38 0.06 0.18 -0.04 2.71 2.53 1ckiA1 ASP 79 HB3 -0.35 -0.11 0.30 -0.04 2.70 2.50 1ckiA1 TYR 80 H 0.05 0.39 -0.95 -0.55 8.29 7.24 1ckiA1 TYR 80 HA -0.00 0.31 1.08 -0.75 4.56 5.20 1ckiA1 TYR 80 HB2 0.01 0.17 -0.00 -0.04 3.06 3.19 1ckiA1 TYR 80 HB3 0.00 0.03 -0.14 -0.04 2.98 2.82 1ckiA1 TYR 80 HD2 -0.01 -0.01 -0.27 -0.04 7.15 6.81 1ckiA1 TYR 80 HE2 -0.01 -0.02 -0.09 -0.04 6.85 6.69 1ckiA1 ASN 81 H 0.16 0.67 0.39 -0.55 8.53 9.20 1ckiA1 ASN 81 HA 0.03 0.21 0.85 -0.75 4.76 5.10 1ckiA1 ASN 81 HB2 0.05 0.06 0.18 -0.04 2.88 3.13 1ckiA1 ASN 81 HB3 0.04 -0.05 -0.02 -0.04 2.79 2.72 1ckiA1 ASN 81 HD21 -0.03 0.04 -0.07 -0.04 7.03 6.93 1ckiA1 ASN 81 HD22 0.03 -0.14 -0.07 -0.04 7.74 7.52 1ckiA1 VAL 82 H 0.00 0.63 0.19 -0.55 8.24 8.50 1ckiA1 VAL 82 HA 0.05 0.41 1.15 -0.75 4.13 4.98 1ckiA1 VAL 82 HB 0.14 0.02 -0.18 -0.04 2.12 2.06 1ckiA1 VAL 82 HG13 0.09 -0.00 -0.40 -0.04 0.97 0.62 1ckiA1 VAL 82 HG23 0.31 -0.03 -0.28 -0.04 0.95 0.91 1ckiA1 MET 83 H 0.03 0.67 0.27 -0.55 8.47 8.89 1ckiA1 MET 83 HA -0.03 0.23 1.06 -0.75 4.52 5.02 1ckiA1 MET 83 HB2 0.02 -0.02 0.02 -0.04 2.15 2.13 1ckiA1 MET 83 HB3 0.00 -0.05 0.17 -0.04 2.03 2.11 1ckiA1 MET 83 HG2 -0.09 0.07 -0.16 -0.04 2.63 2.41 1ckiA1 MET 83 HG3 -0.04 0.03 0.03 -0.04 2.56 2.54 1ckiA1 MET 83 HE3 0.16 -0.01 -0.11 -0.04 2.10 2.09 1ckiA1 VAL 84 H 0.02 0.82 0.31 -0.55 8.24 8.85 1ckiA1 VAL 84 HA -0.11 0.23 1.01 -0.75 4.13 4.51 1ckiA1 VAL 84 HB -0.04 -0.12 0.16 -0.04 2.12 2.08 1ckiA1 VAL 84 HG13 -0.75 0.00 -0.16 -0.04 0.97 0.02 1ckiA1 VAL 84 HG23 -0.02 -0.00 -0.23 -0.04 0.95 0.66 1ckiA1 MET 85 H -0.12 0.88 0.38 -0.55 8.47 9.05 1ckiA1 MET 85 HA -0.10 -0.07 1.02 -0.75 4.52 4.62 1ckiA1 MET 85 HB2 -0.21 0.09 -0.06 -0.04 2.15 1.93 1ckiA1 MET 85 HB3 -0.20 -0.08 -0.33 -0.04 2.03 1.38 1ckiA1 MET 85 HG2 -0.12 -0.07 -0.22 -0.04 2.63 2.18 1ckiA1 MET 85 HG3 -0.14 0.25 -0.34 -0.04 2.56 2.30 1ckiA1 MET 85 HE3 -0.07 -0.02 -0.17 -0.04 2.10 1.80 1ckiA1 GLU 86 H -0.08 0.68 0.24 -0.55 8.60 8.89 1ckiA1 GLU 86 HA -0.07 -0.02 0.44 -0.75 4.29 3.90 1ckiA1 GLU 86 HB2 -0.04 0.02 0.16 -0.04 2.09 2.19 1ckiA1 GLU 86 HB3 -0.06 -0.04 0.22 -0.04 1.99 2.06 1ckiA1 GLU 86 HG2 -0.15 -0.01 -0.31 -0.04 2.34 1.83 1ckiA1 GLU 86 HG3 -0.08 0.10 -0.03 -0.04 2.34 2.29 1ckiA1 LEU 87 H -0.07 0.15 0.26 -0.55 8.37 8.16 1ckiA1 LEU 87 HA -0.10 0.05 0.56 -0.75 4.35 4.11 1ckiA1 LEU 87 HB2 -0.06 -0.13 -0.23 -0.04 1.64 1.17 1ckiA1 LEU 87 HB3 -0.06 0.08 0.05 -0.04 1.64 1.67 1ckiA1 LEU 87 HG -0.08 0.26 -0.20 -0.04 1.64 1.58 1ckiA1 LEU 87 HD13 -0.06 -0.01 -0.09 -0.04 0.93 0.73 1ckiA1 LEU 87 HD23 -0.05 -0.02 -0.11 -0.04 0.89 0.67 1ckiA1 LEU 88 H -0.13 0.10 0.05 -0.55 8.37 7.85 1ckiA1 LEU 88 HA -0.19 0.14 0.88 -0.75 4.35 4.42 1ckiA1 LEU 88 HB2 -0.19 0.04 -0.04 -0.04 1.64 1.40 1ckiA1 LEU 88 HB3 -0.31 0.03 0.01 -0.04 1.64 1.33 1ckiA1 LEU 88 HG -0.26 0.07 -0.35 -0.04 1.64 1.05 1ckiA1 LEU 88 HD13 -0.49 -0.01 -0.21 -0.04 0.93 0.18 1ckiA1 LEU 88 HD23 -0.58 0.03 -0.23 -0.04 0.89 0.07 1ckiA1 GLY 89 H -0.16 0.55 0.15 -0.55 8.43 8.43 1ckiA1 GLY 89 HA2 -0.12 0.05 0.63 -0.51 4.01 4.06 1ckiA1 GLY 89 HA3 -0.13 0.13 0.27 -0.51 4.01 3.77 1ckiA1 PRO 90 HA -0.14 0.02 0.38 -0.51 4.44 4.19 1ckiA1 PRO 90 HB2 -0.38 0.02 0.02 -0.04 2.28 1.90 1ckiA1 PRO 90 HB3 -0.26 -0.04 0.12 -0.04 2.02 1.81 1ckiA1 PRO 90 HG2 -0.38 0.04 0.07 -0.04 2.03 1.72 1ckiA1 PRO 90 HG3 -0.23 0.05 0.09 -0.04 2.03 1.90 1ckiA1 PRO 90 HD2 -0.25 0.13 0.18 -0.04 3.68 3.69 1ckiA1 PRO 90 HD3 -0.18 0.11 0.22 -0.04 3.65 3.77 1ckiA1 SER 91 H -0.10 0.01 0.26 -0.55 8.46 8.09 1ckiA1 SER 91 HA -0.05 0.32 0.92 -0.75 4.49 4.93 1ckiA1 SER 91 HB2 0.01 0.24 0.27 -0.04 3.95 4.43 1ckiA1 SER 91 HB3 -0.03 0.09 0.18 -0.04 3.93 4.13 1ckiA1 LEU 92 H 0.07 0.73 0.38 -0.55 8.37 9.00 1ckiA1 LEU 92 HA -0.09 0.06 0.40 -0.75 4.35 3.97 1ckiA1 LEU 92 HB2 0.26 0.07 0.19 -0.04 1.64 2.11 1ckiA1 LEU 92 HB3 0.20 -0.03 0.08 -0.04 1.64 1.85 1ckiA1 LEU 92 HG 0.11 0.24 0.01 -0.04 1.64 1.96 1ckiA1 LEU 92 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.92 1ckiA1 LEU 92 HD23 -0.10 -0.01 -0.13 -0.04 0.89 0.61 1ckiA1 GLU 93 H 0.09 0.16 -0.31 -0.55 8.60 7.99 1ckiA1 GLU 93 HA 0.27 0.16 0.48 -0.75 4.29 4.44 1ckiA1 GLU 93 HB2 0.13 -0.09 -0.10 -0.04 2.09 1.99 1ckiA1 GLU 93 HB3 0.08 -0.00 0.01 -0.04 1.99 2.03 1ckiA1 GLU 93 HG2 0.11 0.01 -0.04 -0.04 2.34 2.38 1ckiA1 GLU 93 HG3 0.14 0.04 -0.17 -0.04 2.34 2.31 1ckiA1 ASP 94 H 0.02 0.05 -0.15 -0.55 8.40 7.77 1ckiA1 ASP 94 HA 0.03 0.09 0.35 -0.75 4.63 4.35 1ckiA1 ASP 94 HB2 -0.12 0.07 0.20 -0.04 2.71 2.82 1ckiA1 ASP 94 HB3 -0.07 0.07 0.08 -0.04 2.70 2.74 1ckiA1 LEU 95 H -0.12 0.56 -0.16 -0.55 8.37 8.10 1ckiA1 LEU 95 HA -0.13 0.04 0.35 -0.75 4.35 3.85 1ckiA1 LEU 95 HB2 -0.39 0.05 0.07 -0.04 1.64 1.32 1ckiA1 LEU 95 HB3 -0.86 -0.06 -0.01 -0.04 1.64 0.67 1ckiA1 LEU 95 HG -0.53 0.02 -0.03 -0.04 1.64 1.06 1ckiA1 LEU 95 HD13 -1.46 -0.00 -0.11 -0.04 0.93 -0.69 1ckiA1 LEU 95 HD23 -0.97 -0.01 -0.01 -0.04 0.89 -0.15 1ckiA1 PHE 96 H 0.22 0.37 -0.42 -0.55 8.34 7.96 1ckiA1 PHE 96 HA -0.22 0.02 0.30 -0.75 4.62 3.97 1ckiA1 PHE 96 HB2 -0.18 0.13 0.16 -0.04 3.15 3.21 1ckiA1 PHE 96 HB3 0.00 0.04 0.16 -0.04 3.06 3.22 1ckiA1 PHE 96 HD2 -0.91 -0.05 -0.09 -0.04 7.28 6.20 1ckiA1 PHE 96 HE2 -0.55 0.10 -0.11 -0.04 7.38 6.77 1ckiA1 PHE 96 HZ -0.41 0.14 -0.04 -0.04 7.32 6.97 1ckiA1 ASN 97 H 0.13 0.59 -0.13 -0.55 8.53 8.57 1ckiA1 ASN 97 HA -0.14 0.03 0.55 -0.75 4.76 4.44 1ckiA1 ASN 97 HB2 0.06 0.05 0.16 -0.04 2.88 3.11 1ckiA1 ASN 97 HB3 0.01 -0.02 0.03 -0.04 2.79 2.78 1ckiA1 ASN 97 HD21 0.16 -0.08 -0.03 -0.04 7.03 7.05 1ckiA1 ASN 97 HD22 0.13 0.24 -0.04 -0.04 7.74 8.03 1ckiA1 PHE 98 H 0.20 0.65 -0.05 -0.55 8.34 8.59 1ckiA1 PHE 98 HA -0.01 0.00 0.40 -0.75 4.62 4.26 1ckiA1 PHE 98 HB2 -0.03 -0.01 0.09 -0.04 3.15 3.16 1ckiA1 PHE 98 HB3 0.01 0.09 0.18 -0.04 3.06 3.29 1ckiA1 PHE 98 HD2 0.06 0.00 -0.05 -0.04 7.28 7.25 1ckiA1 PHE 98 HE2 0.07 0.00 0.01 -0.04 7.38 7.42 1ckiA1 PHE 98 HZ 0.02 0.00 -0.02 -0.04 7.32 7.29 1ckiA1 CYS 99 H 0.20 0.34 -0.52 -0.55 8.50 7.98 1ckiA1 CYS 99 HA 0.01 0.08 0.71 -0.75 4.58 4.63 1ckiA1 CYS 99 HB2 0.37 0.01 0.11 -0.04 2.97 3.42 1ckiA1 CYS 99 HB3 0.25 0.18 0.29 -0.04 2.97 3.65 1ckiA1 SER 100 H -0.10 0.50 -0.46 -0.55 8.46 7.85 1ckiA1 SER 100 HA -0.14 0.02 0.34 -0.75 4.49 3.95 1ckiA1 SER 100 HB2 -0.08 0.18 -0.11 -0.04 3.95 3.89 1ckiA1 SER 100 HB3 -0.10 -0.04 0.16 -0.04 3.93 3.91 1ckiA1 ARG 101 H -0.43 0.48 -0.02 -0.55 8.46 7.94 1ckiA1 ARG 101 HA -2.25 -0.07 0.20 -0.75 4.34 1.46 1ckiA1 ARG 101 HB2 -0.37 0.15 -0.05 -0.04 1.90 1.58 1ckiA1 ARG 101 HB3 -0.71 0.01 0.18 -0.04 1.80 1.24 1ckiA1 ARG 101 HG2 -0.46 -0.08 -0.11 -0.04 1.67 0.98 1ckiA1 ARG 101 HG3 -0.29 -0.06 -0.16 -0.04 1.67 1.12 1ckiA1 ARG 101 HD2 -0.07 -0.08 -0.03 -0.04 3.22 3.00 1ckiA1 ARG 101 HD3 -0.13 0.04 -0.04 -0.04 3.22 3.06 1ckiA1 LYS 102 H -0.31 0.23 -0.26 -0.55 8.42 7.53 1ckiA1 LYS 102 HA 0.03 0.17 0.80 -0.75 4.32 4.57 1ckiA1 LYS 102 HB2 0.00 0.12 0.11 -0.04 1.87 2.06 1ckiA1 LYS 102 HB3 0.05 -0.09 -0.01 -0.04 1.79 1.70 1ckiA1 LYS 102 HG2 -0.02 -0.01 -0.00 -0.04 1.46 1.39 1ckiA1 LYS 102 HG3 -0.12 0.26 -0.46 -0.04 1.46 1.10 1ckiA1 LYS 102 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.58 1ckiA1 LYS 102 HD3 -0.00 -0.11 -0.02 -0.04 1.68 1.50 1ckiA1 LYS 102 HE2 -0.03 -0.03 0.00 -0.04 2.99 2.90 1ckiA1 LYS 102 HE3 -0.06 0.13 0.02 -0.04 2.99 3.03 1ckiA1 PHE 103 H 0.31 0.47 0.20 -0.55 8.34 8.77 1ckiA1 PHE 103 HA 0.09 0.09 0.97 -0.75 4.62 5.02 1ckiA1 PHE 103 HB2 0.11 0.19 0.06 -0.04 3.15 3.46 1ckiA1 PHE 103 HB3 -0.00 -0.09 -0.03 -0.04 3.06 2.90 1ckiA1 PHE 103 HD2 -0.27 0.17 -0.08 -0.04 7.28 7.07 1ckiA1 PHE 103 HE2 -0.36 0.03 -0.13 -0.04 7.38 6.89 1ckiA1 PHE 103 HZ 0.04 -0.04 -0.17 -0.04 7.32 7.10 1ckiA1 SER 104 H 0.05 -0.03 0.15 -0.55 8.46 8.09 1ckiA1 SER 104 HA 0.09 0.29 0.67 -0.75 4.49 4.79 1ckiA1 SER 104 HB2 -0.01 0.03 0.16 -0.04 3.95 4.09 1ckiA1 SER 104 HB3 0.01 0.27 0.07 -0.04 3.93 4.24 1ckiA1 LEU 105 H 0.10 0.27 0.18 -0.55 8.37 8.37 1ckiA1 LEU 105 HA 0.15 0.10 0.35 -0.75 4.35 4.20 1ckiA1 LEU 105 HB2 0.23 0.11 0.18 -0.04 1.64 2.11 1ckiA1 LEU 105 HB3 0.28 0.00 0.11 -0.04 1.64 1.99 1ckiA1 LEU 105 HG 0.42 -0.03 -0.11 -0.04 1.64 1.87 1ckiA1 LEU 105 HD13 0.43 -0.00 0.06 -0.04 0.93 1.38 1ckiA1 LEU 105 HD23 0.32 0.02 0.02 -0.04 0.89 1.21 1ckiA1 LYS 106 H -0.27 0.11 -0.22 -0.55 8.42 7.49 1ckiA1 LYS 106 HA -0.49 0.11 0.34 -0.75 4.32 3.52 1ckiA1 LYS 106 HB2 -1.39 0.06 0.08 -0.04 1.87 0.57 1ckiA1 LYS 106 HB3 -0.47 -0.06 0.07 -0.04 1.79 1.29 1ckiA1 LYS 106 HG2 -0.35 -0.00 -0.23 -0.04 1.46 0.83 1ckiA1 LYS 106 HG3 -0.55 0.00 -0.00 -0.04 1.46 0.87 1ckiA1 LYS 106 HD2 -0.48 -0.02 0.04 -0.04 1.69 1.18 1ckiA1 LYS 106 HD3 -0.38 -0.01 0.01 -0.04 1.68 1.26 1ckiA1 LYS 106 HE2 -0.36 0.17 0.03 -0.04 2.99 2.78 1ckiA1 LYS 106 HE3 -0.23 0.09 0.06 -0.04 2.99 2.86 1ckiA1 THR 107 H -0.21 0.09 -0.15 -0.55 8.28 7.46 1ckiA1 THR 107 HA -0.20 0.06 0.39 -0.75 4.39 3.89 1ckiA1 THR 107 HB -0.30 0.12 0.17 -0.04 4.32 4.27 1ckiA1 THR 107 HG23 -0.71 0.02 -0.00 -0.04 1.22 0.48 1ckiA1 VAL 108 H -0.01 0.60 -0.24 -0.55 8.24 8.04 1ckiA1 VAL 108 HA 0.05 -0.00 0.25 -0.75 4.13 3.68 1ckiA1 VAL 108 HB 0.14 0.09 0.09 -0.04 2.12 2.40 1ckiA1 VAL 108 HG13 0.12 -0.01 -0.13 -0.04 0.97 0.91 1ckiA1 VAL 108 HG23 0.15 0.07 -0.19 -0.04 0.95 0.94 1ckiA1 LEU 109 H 0.07 0.62 -0.11 -0.55 8.37 8.40 1ckiA1 LEU 109 HA -0.12 -0.04 0.34 -0.75 4.35 3.78 1ckiA1 LEU 109 HB2 0.20 0.10 0.07 -0.04 1.64 1.97 1ckiA1 LEU 109 HB3 0.09 -0.04 -0.02 -0.04 1.64 1.63 1ckiA1 LEU 109 HG 0.28 0.36 0.12 -0.04 1.64 2.36 1ckiA1 LEU 109 HD13 0.47 0.01 -0.07 -0.04 0.93 1.30 1ckiA1 LEU 109 HD23 0.26 -0.04 -0.04 -0.04 0.89 1.03 1ckiA1 LEU 110 H -0.08 0.60 -0.18 -0.55 8.37 8.16 1ckiA1 LEU 110 HA -0.25 0.02 0.44 -0.75 4.35 3.80 1ckiA1 LEU 110 HB2 -0.17 0.16 0.18 -0.04 1.64 1.77 1ckiA1 LEU 110 HB3 0.08 -0.03 0.02 -0.04 1.64 1.66 1ckiA1 LEU 110 HG -0.58 -0.02 -0.02 -0.04 1.64 0.98 1ckiA1 LEU 110 HD13 -0.67 0.01 -0.02 -0.04 0.93 0.21 1ckiA1 LEU 110 HD23 -0.65 0.01 -0.12 -0.04 0.89 0.08 1ckiA1 LEU 111 H -0.01 0.69 -0.11 -0.55 8.37 8.38 1ckiA1 LEU 111 HA 0.03 -0.00 0.28 -0.75 4.35 3.90 1ckiA1 LEU 111 HB2 -0.01 0.15 0.16 -0.04 1.64 1.89 1ckiA1 LEU 111 HB3 -0.02 -0.09 -0.02 -0.04 1.64 1.46 1ckiA1 LEU 111 HG -0.01 0.15 0.06 -0.04 1.64 1.80 1ckiA1 LEU 111 HD13 -0.17 -0.03 -0.08 -0.04 0.93 0.61 1ckiA1 LEU 111 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.76 1ckiA1 ALA 112 H -0.11 0.83 0.03 -0.55 8.40 8.61 1ckiA1 ALA 112 HA -0.21 -0.07 0.29 -0.75 4.34 3.60 1ckiA1 ALA 112 HB3 -0.53 0.02 0.05 -0.04 1.41 0.91 1ckiA1 ASP 113 H -0.09 0.52 -0.46 -0.55 8.40 7.82 1ckiA1 ASP 113 HA -0.00 -0.03 0.38 -0.75 4.63 4.22 1ckiA1 ASP 113 HB2 -0.04 0.14 0.13 -0.04 2.71 2.90 1ckiA1 ASP 113 HB3 0.05 0.12 0.11 -0.04 2.70 2.94 1ckiA1 GLN 114 H 0.01 0.40 -0.05 -0.55 8.47 8.28 1ckiA1 GLN 114 HA 0.03 0.05 0.60 -0.75 4.36 4.28 1ckiA1 GLN 114 HB2 0.02 0.07 0.17 -0.04 2.15 2.37 1ckiA1 GLN 114 HB3 0.02 -0.03 0.06 -0.04 2.02 2.03 1ckiA1 GLN 114 HG2 0.09 -0.03 0.03 -0.04 2.40 2.45 1ckiA1 GLN 114 HG3 0.14 0.11 0.06 -0.04 2.39 2.66 1ckiA1 GLN 114 HE21 0.09 0.55 0.19 -0.04 6.97 7.75 1ckiA1 GLN 114 HE22 0.27 -0.02 0.02 -0.04 7.69 7.91 1ckiA1 MET 115 H -0.09 0.75 -0.01 -0.55 8.47 8.57 1ckiA1 MET 115 HA -0.07 0.01 0.25 -0.75 4.52 3.96 1ckiA1 MET 115 HB2 -0.22 0.06 0.05 -0.04 2.15 2.00 1ckiA1 MET 115 HB3 -0.37 -0.06 -0.06 -0.04 2.03 1.50 1ckiA1 MET 115 HG2 -1.36 -0.03 -0.08 -0.04 2.63 1.12 1ckiA1 MET 115 HG3 -0.32 0.05 -0.02 -0.04 2.56 2.23 1ckiA1 MET 115 HE3 -0.55 -0.01 -0.12 -0.04 2.10 1.38 1ckiA1 ILE 116 H -0.02 0.60 -0.14 -0.55 8.25 8.14 1ckiA1 ILE 116 HA 0.11 -0.05 0.29 -0.75 4.18 3.78 1ckiA1 ILE 116 HB 0.09 0.15 0.09 -0.04 1.89 2.18 1ckiA1 ILE 116 HG12 0.23 -0.09 0.00 -0.04 1.49 1.58 1ckiA1 ILE 116 HG13 0.02 0.21 0.11 -0.04 1.21 1.51 1ckiA1 ILE 116 HG23 0.25 -0.03 -0.10 -0.04 0.93 1.01 1ckiA1 ILE 116 HD13 0.29 -0.03 -0.15 -0.04 0.88 0.94 1ckiA1 SER 117 H 0.03 0.39 -0.32 -0.55 8.46 8.01 1ckiA1 SER 117 HA -0.02 -0.05 0.43 -0.75 4.49 4.09 1ckiA1 SER 117 HB2 0.01 0.14 0.13 -0.04 3.95 4.19 1ckiA1 SER 117 HB3 -0.01 -0.06 0.07 -0.04 3.93 3.90 1ckiA1 ARG 118 H 0.04 0.59 -0.09 -0.55 8.46 8.46 1ckiA1 ARG 118 HA 0.08 0.09 0.44 -0.75 4.34 4.20 1ckiA1 ARG 118 HB2 0.20 0.05 0.09 -0.04 1.90 2.21 1ckiA1 ARG 118 HB3 0.14 -0.04 -0.03 -0.04 1.80 1.82 1ckiA1 ARG 118 HG2 0.07 0.17 -0.10 -0.04 1.67 1.77 1ckiA1 ARG 118 HG3 0.19 -0.08 -0.19 -0.04 1.67 1.54 1ckiA1 ARG 118 HD2 0.01 0.05 0.07 -0.04 3.22 3.31 1ckiA1 ARG 118 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 1ckiA1 ILE 119 H 0.05 0.54 -0.11 -0.55 8.25 8.18 1ckiA1 ILE 119 HA -0.07 -0.02 0.41 -0.75 4.18 3.75 1ckiA1 ILE 119 HB 0.03 0.15 0.13 -0.04 1.89 2.16 1ckiA1 ILE 119 HG12 0.10 -0.08 -0.04 -0.04 1.49 1.43 1ckiA1 ILE 119 HG13 0.15 0.20 -0.01 -0.04 1.21 1.51 1ckiA1 ILE 119 HG23 -0.13 -0.04 -0.10 -0.04 0.93 0.61 1ckiA1 ILE 119 HD13 0.17 -0.04 -0.16 -0.04 0.88 0.82 1ckiA1 GLU 120 H -0.15 0.64 -0.07 -0.55 8.60 8.47 1ckiA1 GLU 120 HA -0.75 -0.05 0.32 -0.75 4.29 3.06 1ckiA1 GLU 120 HB2 -0.78 -0.07 0.09 -0.04 2.09 1.29 1ckiA1 GLU 120 HB3 -0.24 0.11 0.20 -0.04 1.99 2.02 1ckiA1 GLU 120 HG2 -0.23 0.07 -0.22 -0.04 2.34 1.92 1ckiA1 GLU 120 HG3 -0.82 -0.04 0.03 -0.04 2.34 1.47 1ckiA1 TYR 121 H 0.03 0.63 -0.18 -0.55 8.29 8.21 1ckiA1 TYR 121 HA -0.05 -0.03 0.38 -0.75 4.56 4.11 1ckiA1 TYR 121 HB2 -0.04 -0.02 0.14 -0.04 3.06 3.10 1ckiA1 TYR 121 HB3 -0.03 0.15 0.20 -0.04 2.98 3.27 1ckiA1 TYR 121 HD2 0.00 -0.00 -0.02 -0.04 7.15 7.09 1ckiA1 TYR 121 HE2 -0.00 0.06 -0.02 -0.04 6.85 6.85 1ckiA1 ILE 122 H 0.03 0.57 -0.08 -0.55 8.25 8.22 1ckiA1 ILE 122 HA -0.16 0.01 0.30 -0.75 4.18 3.58 1ckiA1 ILE 122 HB 0.05 0.09 0.17 -0.04 1.89 2.16 1ckiA1 ILE 122 HG12 0.26 -0.03 -0.05 -0.04 1.49 1.63 1ckiA1 ILE 122 HG13 0.19 0.10 0.04 -0.04 1.21 1.51 1ckiA1 ILE 122 HG23 0.31 0.03 -0.30 -0.04 0.93 0.92 1ckiA1 ILE 122 HD13 0.20 -0.04 -0.12 -0.04 0.88 0.88 1ckiA1 HIS 123 H -0.06 0.49 -0.22 -0.55 8.41 8.07 1ckiA1 HIS 123 HA 0.28 0.23 0.42 -0.75 4.63 4.81 1ckiA1 HIS 123 HB2 0.07 0.12 0.13 -0.04 3.26 3.53 1ckiA1 HIS 123 HB3 0.15 -0.08 0.04 -0.04 3.20 3.26 1ckiA1 HIS 123 HD2 0.13 0.21 0.09 -0.04 6.97 7.36 1ckiA1 HIS 123 HE1 0.15 -0.01 0.04 -0.04 7.75 7.89 1ckiA1 SER 124 H 0.01 0.54 -0.06 -0.55 8.46 8.40 1ckiA1 SER 124 HA 0.07 -0.02 0.49 -0.75 4.49 4.28 1ckiA1 SER 124 HB2 0.03 -0.09 0.13 -0.04 3.95 3.98 1ckiA1 SER 124 HB3 0.00 0.01 0.17 -0.04 3.93 4.06 1ckiA1 LYS 125 H -0.08 0.40 -0.51 -0.55 8.42 7.67 1ckiA1 LYS 125 HA -0.06 0.14 0.76 -0.75 4.32 4.41 1ckiA1 LYS 125 HB2 -0.16 0.13 0.11 -0.04 1.87 1.91 1ckiA1 LYS 125 HB3 -0.05 -0.08 0.14 -0.04 1.79 1.76 1ckiA1 LYS 125 HG2 -0.50 0.02 -0.11 -0.04 1.46 0.84 1ckiA1 LYS 125 HG3 -0.54 -0.03 -0.05 -0.04 1.46 0.81 1ckiA1 LYS 125 HD2 -0.06 0.04 -0.02 -0.04 1.69 1.61 1ckiA1 LYS 125 HD3 -0.07 -0.04 -0.04 -0.04 1.68 1.49 1ckiA1 LYS 125 HE2 -0.06 0.14 -0.07 -0.04 2.99 2.95 1ckiA1 LYS 125 HE3 -0.03 -0.09 -0.01 -0.04 2.99 2.82 1ckiA1 ASN 126 H -0.06 0.48 -0.51 -0.55 8.53 7.90 1ckiA1 ASN 126 HA -0.71 0.05 0.27 -0.75 4.76 3.62 1ckiA1 ASN 126 HB2 -0.36 0.16 0.09 -0.04 2.88 2.73 1ckiA1 ASN 126 HB3 -0.59 -0.06 0.16 -0.04 2.79 2.27 1ckiA1 ASN 126 HD21 -0.03 0.09 -0.02 -0.04 7.03 7.02 1ckiA1 ASN 126 HD22 -0.11 -0.04 -0.09 -0.04 7.74 7.46 1ckiA1 PHE 127 H 0.24 0.40 -0.20 -0.55 8.34 8.22 1ckiA1 PHE 127 HA 0.07 0.18 1.11 -0.75 4.62 5.22 1ckiA1 PHE 127 HB2 -0.01 0.07 -0.13 -0.04 3.15 3.04 1ckiA1 PHE 127 HB3 0.06 -0.05 -0.18 -0.04 3.06 2.86 1ckiA1 PHE 127 HD2 -0.06 0.13 -0.33 -0.04 7.28 6.99 1ckiA1 PHE 127 HE2 -0.07 0.00 -0.09 -0.04 7.38 7.18 1ckiA1 PHE 127 HZ -0.06 -0.04 -0.06 -0.04 7.32 7.11 1ckiA1 ILE 128 H 0.27 0.74 0.28 -0.55 8.25 8.99 1ckiA1 ILE 128 HA 0.28 0.11 0.71 -0.75 4.18 4.53 1ckiA1 ILE 128 HB 0.06 -0.14 -0.09 -0.04 1.89 1.67 1ckiA1 ILE 128 HG12 0.12 0.22 -0.03 -0.04 1.49 1.77 1ckiA1 ILE 128 HG13 0.10 -0.04 -0.08 -0.04 1.21 1.15 1ckiA1 ILE 128 HG23 -0.38 -0.02 -0.26 -0.04 0.93 0.23 1ckiA1 ILE 128 HD13 0.01 -0.03 -0.26 -0.04 0.88 0.55 1ckiA1 HIS 129 H 0.36 0.13 0.03 -0.55 8.41 8.39 1ckiA1 HIS 129 HA 0.15 0.14 0.44 -0.75 4.63 4.60 1ckiA1 HIS 129 HB2 0.11 0.09 0.03 -0.04 3.26 3.45 1ckiA1 HIS 129 HB3 0.07 -0.14 -0.00 -0.04 3.20 3.08 1ckiA1 HIS 129 HD2 -0.32 -0.01 -0.13 -0.04 6.97 6.46 1ckiA1 HIS 129 HE1 -0.27 0.09 0.06 -0.04 7.75 7.59 1ckiA1 ARG 130 H 0.18 0.01 -0.16 -0.55 8.46 7.94 1ckiA1 ARG 130 HA 0.09 -0.06 0.16 -0.75 4.34 3.79 1ckiA1 ARG 130 HB2 -0.01 0.36 -0.32 -0.04 1.90 1.89 1ckiA1 ARG 130 HB3 0.03 -0.02 0.05 -0.04 1.80 1.82 1ckiA1 ARG 130 HG2 0.07 -0.17 -0.20 -0.04 1.67 1.33 1ckiA1 ARG 130 HG3 0.08 0.12 -0.39 -0.04 1.67 1.43 1ckiA1 ARG 130 HD2 0.06 -0.10 -0.04 -0.04 3.22 3.10 1ckiA1 ARG 130 HD3 0.07 -0.02 -0.10 -0.04 3.22 3.12 1ckiA1 ASP 131 H 0.19 0.09 -0.66 -0.55 8.40 7.47 1ckiA1 ASP 131 HA 0.09 0.11 0.65 -0.75 4.63 4.73 1ckiA1 ASP 131 HB2 -0.06 0.11 -0.35 -0.04 2.71 2.37 1ckiA1 ASP 131 HB3 -0.12 0.05 0.05 -0.04 2.70 2.64 1ckiA1 VAL 132 H 0.17 0.14 -0.08 -0.55 8.24 7.92 1ckiA1 VAL 132 HA 0.01 0.14 0.66 -0.75 4.13 4.19 1ckiA1 VAL 132 HB 0.15 0.00 0.09 -0.04 2.12 2.32 1ckiA1 VAL 132 HG13 0.20 0.01 -0.29 -0.04 0.97 0.86 1ckiA1 VAL 132 HG23 0.12 -0.01 -0.03 -0.04 0.95 0.98 1ckiA1 LYS 133 H -0.01 0.35 0.23 -0.55 8.42 8.44 1ckiA1 LYS 133 HA -0.62 0.19 0.51 -0.75 4.32 3.65 1ckiA1 LYS 133 HB2 -0.15 -0.00 0.05 -0.04 1.87 1.73 1ckiA1 LYS 133 HB3 0.03 0.11 -0.20 -0.04 1.79 1.68 1ckiA1 LYS 133 HG2 0.01 0.19 -0.21 -0.04 1.46 1.41 1ckiA1 LYS 133 HG3 -0.02 -0.24 -0.12 -0.04 1.46 1.04 1ckiA1 LYS 133 HD2 0.09 -0.01 -0.06 -0.04 1.69 1.68 1ckiA1 LYS 133 HD3 0.12 -0.04 -0.10 -0.04 1.68 1.62 1ckiA1 LYS 133 HE2 0.01 0.09 -0.06 -0.04 2.99 3.00 1ckiA1 LYS 133 HE3 0.01 -0.04 -0.08 -0.04 2.99 2.84 1ckiA1 PRO 134 HA 0.18 0.11 0.37 -0.51 4.44 4.59 1ckiA1 PRO 134 HB2 0.05 -0.01 0.03 -0.04 2.28 2.32 1ckiA1 PRO 134 HB3 0.22 0.06 -0.09 -0.04 2.02 2.17 1ckiA1 PRO 134 HG2 -0.33 0.13 0.02 -0.04 2.03 1.81 1ckiA1 PRO 134 HG3 -0.44 0.10 0.03 -0.04 2.03 1.67 1ckiA1 PRO 134 HD2 -0.52 0.10 0.16 -0.04 3.68 3.38 1ckiA1 PRO 134 HD3 -1.01 0.18 0.15 -0.04 3.65 2.93 1ckiA1 ASP 135 H 0.01 0.12 -0.28 -0.55 8.40 7.70 1ckiA1 ASP 135 HA 0.03 -0.04 0.45 -0.75 4.63 4.32 1ckiA1 ASP 135 HB2 0.00 0.03 -0.02 -0.04 2.71 2.68 1ckiA1 ASP 135 HB3 0.00 0.07 0.05 -0.04 2.70 2.77 1ckiA1 ASN 136 H -0.04 0.35 -0.19 -0.55 8.53 8.10 1ckiA1 ASN 136 HA -0.15 0.17 0.80 -0.75 4.76 4.83 1ckiA1 ASN 136 HB2 -0.26 -0.06 0.25 -0.04 2.88 2.78 1ckiA1 ASN 136 HB3 -0.37 0.15 0.32 -0.04 2.79 2.85 1ckiA1 ASN 136 HD21 -0.04 -0.14 0.03 -0.04 7.03 6.83 1ckiA1 ASN 136 HD22 0.07 0.39 0.19 -0.04 7.74 8.35 1ckiA1 PHE 137 H 0.09 0.30 -0.39 -0.55 8.34 7.79 1ckiA1 PHE 137 HA -0.02 0.52 1.13 -0.75 4.62 5.50 1ckiA1 PHE 137 HB2 0.02 -0.08 0.13 -0.04 3.15 3.18 1ckiA1 PHE 137 HB3 0.01 0.00 -0.01 -0.04 3.06 3.01 1ckiA1 PHE 137 HD2 -0.04 0.06 -0.20 -0.04 7.28 7.06 1ckiA1 PHE 137 HE2 -0.09 -0.05 -0.13 -0.04 7.38 7.07 1ckiA1 PHE 137 HZ -0.10 -0.03 -0.09 -0.04 7.32 7.05 1ckiA1 LEU 138 H 0.13 0.58 0.27 -0.55 8.37 8.80 1ckiA1 LEU 138 HA -0.01 0.14 1.10 -0.75 4.35 4.82 1ckiA1 LEU 138 HB2 -0.02 -0.07 -0.09 -0.04 1.64 1.42 1ckiA1 LEU 138 HB3 -0.08 0.24 -0.11 -0.04 1.64 1.65 1ckiA1 LEU 138 HG -0.03 -0.06 -0.29 -0.04 1.64 1.22 1ckiA1 LEU 138 HD13 -0.08 0.01 -0.14 -0.04 0.93 0.68 1ckiA1 LEU 138 HD23 -0.05 0.03 -0.13 -0.04 0.89 0.70 1ckiA1 MET 139 H -0.11 0.68 0.17 -0.55 8.47 8.67 1ckiA1 MET 139 HA 0.05 0.20 0.73 -0.75 4.52 4.75 1ckiA1 MET 139 HB2 -0.19 -0.05 0.13 -0.04 2.15 1.99 1ckiA1 MET 139 HB3 -0.08 0.19 0.10 -0.04 2.03 2.20 1ckiA1 MET 139 HG2 -0.30 -0.05 -0.10 -0.04 2.63 2.14 1ckiA1 MET 139 HG3 -0.41 -0.06 -0.04 -0.04 2.56 2.01 1ckiA1 MET 139 HE3 -0.05 0.06 -0.27 -0.04 2.10 1.80 1ckiA1 GLY 140 H 0.19 0.59 0.25 -0.55 8.43 8.92 1ckiA1 GLY 140 HA2 -0.19 -0.03 0.53 -0.51 4.01 3.80 1ckiA1 GLY 140 HA3 0.22 0.09 0.33 -0.51 4.01 4.14 1ckiA1 LEU 143 H -0.04 0.15 0.06 -0.55 8.37 8.00 1ckiA1 LEU 143 HA -0.03 0.23 0.81 -0.75 4.35 4.61 1ckiA1 LEU 143 HB2 -0.05 0.01 0.00 -0.04 1.64 1.56 1ckiA1 LEU 143 HB3 -0.03 -0.03 -0.01 -0.04 1.64 1.52 1ckiA1 LEU 143 HG -0.09 -0.06 -0.49 -0.04 1.64 0.96 1ckiA1 LEU 143 HD13 -0.06 0.04 -0.15 -0.04 0.93 0.72 1ckiA1 LEU 143 HD23 -0.07 0.02 -0.06 -0.04 0.89 0.74 1ckiA1 GLY 144 H -0.01 0.18 0.08 -0.55 8.43 8.14 1ckiA1 GLY 144 HA2 0.01 0.09 0.31 -0.51 4.01 3.91 1ckiA1 GLY 144 HA3 0.01 0.02 0.39 -0.51 4.01 3.92 1ckiA1 LYS 145 H 0.01 0.17 0.21 -0.55 8.42 8.26 1ckiA1 LYS 145 HA 0.02 0.08 0.43 -0.75 4.32 4.09 1ckiA1 LYS 145 HB2 0.02 0.01 0.15 -0.04 1.87 2.00 1ckiA1 LYS 145 HB3 0.02 0.04 0.05 -0.04 1.79 1.85 1ckiA1 LYS 145 HG2 0.01 0.04 0.06 -0.04 1.46 1.53 1ckiA1 LYS 145 HG3 0.02 0.01 0.08 -0.04 1.46 1.53 1ckiA1 LYS 145 HD2 0.01 -0.13 0.14 -0.04 1.69 1.67 1ckiA1 LYS 145 HD3 0.01 0.04 0.09 -0.04 1.68 1.78 1ckiA1 LYS 145 HE2 0.01 0.03 0.03 -0.04 2.99 3.02 1ckiA1 LYS 145 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 1ckiA1 LYS 146 H 0.03 0.32 -0.27 -0.55 8.42 7.95 1ckiA1 LYS 146 HA 0.01 0.16 0.67 -0.75 4.32 4.41 1ckiA1 LYS 146 HB2 0.12 0.04 0.08 -0.04 1.87 2.07 1ckiA1 LYS 146 HB3 0.11 -0.02 0.14 -0.04 1.79 1.98 1ckiA1 LYS 146 HG2 0.03 0.04 -0.14 -0.04 1.46 1.34 1ckiA1 LYS 146 HG3 0.05 -0.02 -0.01 -0.04 1.46 1.44 1ckiA1 LYS 146 HD2 0.16 0.01 0.01 -0.04 1.69 1.83 1ckiA1 LYS 146 HD3 0.06 -0.01 -0.00 -0.04 1.68 1.69 1ckiA1 LYS 146 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 1ckiA1 LYS 146 HE3 0.05 0.03 -0.01 -0.04 2.99 3.02 1ckiA1 GLY 147 H 0.03 0.59 -0.74 -0.55 8.43 7.76 1ckiA1 GLY 147 HA2 0.03 0.27 -0.05 -0.51 4.01 3.76 1ckiA1 GLY 147 HA3 0.05 0.04 0.13 -0.51 4.01 3.72 1ckiA1 ASN 148 H -0.01 0.09 -0.51 -0.55 8.53 7.56 1ckiA1 ASN 148 HA 0.15 0.19 0.71 -0.75 4.76 5.05 1ckiA1 ASN 148 HB2 -0.30 0.02 -0.00 -0.04 2.88 2.56 1ckiA1 ASN 148 HB3 -0.65 -0.01 0.12 -0.04 2.79 2.20 1ckiA1 ASN 148 HD21 0.06 -0.01 -0.01 -0.04 7.03 7.03 1ckiA1 ASN 148 HD22 -0.10 0.02 0.00 -0.04 7.74 7.62 1ckiA1 LEU 149 H 0.03 0.38 -0.39 -0.55 8.37 7.83 1ckiA1 LEU 149 HA -0.06 0.14 0.86 -0.75 4.35 4.53 1ckiA1 LEU 149 HB2 0.01 0.03 0.11 -0.04 1.64 1.74 1ckiA1 LEU 149 HB3 -0.26 0.05 -0.10 -0.04 1.64 1.29 1ckiA1 LEU 149 HG -0.10 -0.03 -0.10 -0.04 1.64 1.37 1ckiA1 LEU 149 HD13 -0.15 -0.02 -0.00 -0.04 0.93 0.71 1ckiA1 LEU 149 HD23 -0.14 0.03 0.02 -0.04 0.89 0.77 1ckiA1 VAL 150 H -0.03 0.15 0.14 -0.55 8.24 7.95 1ckiA1 VAL 150 HA 0.10 0.17 0.60 -0.75 4.13 4.25 1ckiA1 VAL 150 HB 0.03 -0.04 0.04 -0.04 2.12 2.11 1ckiA1 VAL 150 HG13 0.13 -0.00 -0.17 -0.04 0.97 0.88 1ckiA1 VAL 150 HG23 0.01 0.01 -0.09 -0.04 0.95 0.84 1ckiA1 TYR 151 H 0.28 0.67 0.32 -0.55 8.29 9.01 1ckiA1 TYR 151 HA 0.05 0.25 0.92 -0.75 4.56 5.03 1ckiA1 TYR 151 HB2 0.01 -0.00 -0.01 -0.04 3.06 3.01 1ckiA1 TYR 151 HB3 0.02 0.04 -0.22 -0.04 2.98 2.78 1ckiA1 TYR 151 HD2 0.02 0.14 -0.44 -0.04 7.15 6.83 1ckiA1 TYR 151 HE2 -0.00 0.03 -0.14 -0.04 6.85 6.70 1ckiA1 ILE 152 H 0.12 0.66 0.30 -0.55 8.25 8.79 1ckiA1 ILE 152 HA -0.35 0.28 1.06 -0.75 4.18 4.42 1ckiA1 ILE 152 HB -0.03 -0.07 -0.02 -0.04 1.89 1.73 1ckiA1 ILE 152 HG12 -0.66 0.02 -0.13 -0.04 1.49 0.67 1ckiA1 ILE 152 HG13 -1.05 0.11 0.10 -0.04 1.21 0.33 1ckiA1 ILE 152 HG23 0.11 0.04 0.03 -0.04 0.93 1.07 1ckiA1 ILE 152 HD13 -0.32 -0.04 -0.12 -0.04 0.88 0.36 1ckiA1 ILE 153 H -0.32 0.65 0.32 -0.55 8.25 8.35 1ckiA1 ILE 153 HA -0.09 0.25 1.06 -0.75 4.18 4.64 1ckiA1 ILE 153 HB 0.02 -0.15 0.06 -0.04 1.89 1.78 1ckiA1 ILE 153 HG12 -0.12 0.09 -0.12 -0.04 1.49 1.29 1ckiA1 ILE 153 HG13 -0.13 -0.04 -0.27 -0.04 1.21 0.73 1ckiA1 ILE 153 HG23 0.02 0.02 -0.30 -0.04 0.93 0.64 1ckiA1 ILE 153 HD13 -0.05 0.01 -0.10 -0.04 0.88 0.69 1ckiA1 ASP 154 H -0.01 0.11 0.07 -0.55 8.40 8.02 1ckiA1 ASP 154 HA -0.17 -0.08 0.41 -0.75 4.63 4.03 1ckiA1 ASP 154 HB2 -0.14 0.03 -0.24 -0.04 2.71 2.32 1ckiA1 ASP 154 HB3 -0.20 0.20 0.34 -0.04 2.70 3.00 1ckiA1 PHE 155 H -0.27 0.14 0.04 -0.55 8.34 7.69 1ckiA1 PHE 155 HA -0.36 0.26 0.79 -0.75 4.62 4.56 1ckiA1 PHE 155 HB2 -0.49 -0.00 0.09 -0.04 3.15 2.71 1ckiA1 PHE 155 HB3 -0.34 0.05 0.12 -0.04 3.06 2.85 1ckiA1 PHE 155 HD2 -0.92 -0.04 -0.10 -0.04 7.28 6.18 1ckiA1 PHE 155 HE2 -0.17 0.03 -0.12 -0.04 7.38 7.08 1ckiA1 PHE 155 HZ -0.05 0.09 -0.12 -0.04 7.32 7.20 1ckiA1 GLY 156 H -0.45 0.07 -0.42 -0.55 8.43 7.09 1ckiA1 GLY 156 HA2 -1.23 0.05 0.37 -0.51 4.01 2.69 1ckiA1 GLY 156 HA3 -0.87 -0.07 0.24 -0.51 4.01 2.80 1ckiA1 LEU 157 H -0.25 0.07 -0.12 -0.55 8.37 7.52 1ckiA1 LEU 157 HA 0.03 0.18 0.74 -0.75 4.35 4.55 1ckiA1 LEU 157 HB2 -0.12 0.05 -0.14 -0.04 1.64 1.39 1ckiA1 LEU 157 HB3 -0.01 0.09 -0.01 -0.04 1.64 1.67 1ckiA1 LEU 157 HG -0.11 -0.15 -0.08 -0.04 1.64 1.26 1ckiA1 LEU 157 HD13 -0.01 0.02 -0.24 -0.04 0.93 0.65 1ckiA1 LEU 157 HD23 0.04 0.00 -0.23 -0.04 0.89 0.66 1ckiA1 ALA 158 H -0.10 -0.09 -0.58 -0.55 8.40 7.08 1ckiA1 ALA 158 HA 0.06 0.22 0.43 -0.75 4.34 4.29 1ckiA1 ALA 158 HB3 0.11 -0.01 -0.02 -0.04 1.41 1.45 1ckiA1 LYS 159 H 0.23 0.45 0.26 -0.55 8.42 8.81 1ckiA1 LYS 159 HA 0.17 0.09 0.74 -0.75 4.32 4.57 1ckiA1 LYS 159 HB2 0.09 -0.01 -0.09 -0.04 1.87 1.83 1ckiA1 LYS 159 HB3 0.07 0.05 -0.13 -0.04 1.79 1.74 1ckiA1 LYS 159 HG2 0.09 0.14 -0.07 -0.04 1.46 1.59 1ckiA1 LYS 159 HG3 0.07 -0.04 -0.08 -0.04 1.46 1.37 1ckiA1 LYS 159 HD2 0.05 -0.06 0.10 -0.04 1.69 1.73 1ckiA1 LYS 159 HD3 0.05 -0.03 0.02 -0.04 1.68 1.68 1ckiA1 LYS 159 HE2 0.05 -0.07 -0.03 -0.04 2.99 2.91 1ckiA1 LYS 159 HE3 0.05 0.01 -0.08 -0.04 2.99 2.93 1ckiA1 LYS 160 H -0.06 0.12 0.14 -0.55 8.42 8.07 1ckiA1 LYS 160 HA -0.88 0.27 0.78 -0.75 4.32 3.73 1ckiA1 LYS 160 HB2 -0.81 -0.01 0.11 -0.04 1.87 1.12 1ckiA1 LYS 160 HB3 -0.27 -0.06 0.17 -0.04 1.79 1.59 1ckiA1 LYS 160 HG2 -0.31 -0.10 -0.08 -0.04 1.46 0.93 1ckiA1 LYS 160 HG3 -0.55 0.01 0.09 -0.04 1.46 0.96 1ckiA1 LYS 160 HD2 -0.38 0.01 0.10 -0.04 1.69 1.38 1ckiA1 LYS 160 HD3 -0.95 0.09 0.05 -0.04 1.68 0.83 1ckiA1 LYS 160 HE2 -0.24 -0.03 0.02 -0.04 2.99 2.71 1ckiA1 LYS 160 HE3 -0.16 -0.09 0.03 -0.04 2.99 2.73 1ckiA1 TYR 161 H -0.44 0.63 0.27 -0.55 8.29 8.20 1ckiA1 TYR 161 HA -0.22 0.23 1.01 -0.75 4.56 4.82 1ckiA1 TYR 161 HB2 -0.40 -0.05 0.15 -0.04 3.06 2.71 1ckiA1 TYR 161 HB3 -0.21 -0.03 -0.10 -0.04 2.98 2.60 1ckiA1 TYR 161 HD2 -0.42 -0.06 -0.35 -0.04 7.15 6.27 1ckiA1 TYR 161 HE2 -0.10 0.06 -0.05 -0.04 6.85 6.73 1ckiA1 ARG 162 H -0.58 0.32 0.02 -0.55 8.46 7.67 1ckiA1 ARG 162 HA -0.24 0.25 0.35 -0.75 4.34 3.95 1ckiA1 ARG 162 HB2 -0.21 0.04 -0.59 -0.04 1.90 1.11 1ckiA1 ARG 162 HB3 -0.47 0.06 -0.37 -0.04 1.80 0.98 1ckiA1 ARG 162 HG2 -1.03 -0.08 -0.16 -0.04 1.67 0.36 1ckiA1 ARG 162 HG3 -0.51 0.06 -0.53 -0.04 1.67 0.64 1ckiA1 ARG 162 HD2 -0.37 0.07 -0.07 -0.04 3.22 2.81 1ckiA1 ARG 162 HD3 -0.30 -0.03 -0.12 -0.04 3.22 2.73 1ckiA1 ASP 163 H -0.10 0.56 0.04 -0.55 8.40 8.35 1ckiA1 ASP 163 HA -0.10 0.07 0.47 -0.75 4.63 4.32 1ckiA1 ASP 163 HB2 -0.03 0.20 0.17 -0.04 2.71 3.01 1ckiA1 ASP 163 HB3 0.00 -0.37 0.21 -0.04 2.70 2.51 1ckiA1 ALA 164 H -0.09 0.15 0.22 -0.55 8.40 8.14 1ckiA1 ALA 164 HA -0.05 0.18 0.28 -0.75 4.34 4.00 1ckiA1 ALA 164 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 1ckiA1 ARG 165 H 0.02 -0.12 -0.33 -0.55 8.46 7.48 1ckiA1 ARG 165 HA -0.01 0.28 0.87 -0.75 4.34 4.73 1ckiA1 ARG 165 HB2 -0.00 -0.14 0.11 -0.04 1.90 1.82 1ckiA1 ARG 165 HB3 -0.02 0.05 -0.05 -0.04 1.80 1.75 1ckiA1 ARG 165 HG2 -0.01 0.02 -0.02 -0.04 1.67 1.63 1ckiA1 ARG 165 HG3 -0.00 0.10 -0.11 -0.04 1.67 1.61 1ckiA1 ARG 165 HD2 -0.00 -0.01 -0.07 -0.04 3.22 3.10 1ckiA1 ARG 165 HD3 -0.01 -0.08 0.02 -0.04 3.22 3.12 1ckiA1 THR 166 H 0.01 -0.03 0.07 -0.55 8.28 7.78 1ckiA1 THR 166 HA -0.04 0.18 0.61 -0.75 4.39 4.39 1ckiA1 THR 166 HB 0.02 0.05 0.04 -0.04 4.32 4.39 1ckiA1 THR 166 HG23 -0.00 0.01 0.03 -0.04 1.22 1.21 1ckiA1 HIS 167 H 0.14 0.22 -0.18 -0.55 8.41 8.04 1ckiA1 HIS 167 HA -0.10 0.25 0.13 -0.75 4.63 4.15 1ckiA1 HIS 167 HB2 -0.01 0.21 -0.15 -0.04 3.26 3.28 1ckiA1 HIS 167 HB3 -0.01 -0.07 0.16 -0.04 3.20 3.24 1ckiA1 HIS 167 HD2 -0.08 0.03 -0.38 -0.04 6.97 6.50 1ckiA1 HIS 167 HE1 -0.00 -0.02 -0.00 -0.04 7.75 7.68 1ckiA1 GLN 168 H 0.04 -0.09 -0.15 -0.55 8.47 7.72 1ckiA1 GLN 168 HA 0.07 0.08 0.38 -0.75 4.36 4.13 1ckiA1 GLN 168 HB2 0.03 -0.06 0.07 -0.04 2.15 2.15 1ckiA1 GLN 168 HB3 0.01 -0.10 0.14 -0.04 2.02 2.04 1ckiA1 GLN 168 HG2 0.03 -0.04 -0.02 -0.04 2.40 2.34 1ckiA1 GLN 168 HG3 0.06 0.20 -0.07 -0.04 2.39 2.55 1ckiA1 GLN 168 HE21 0.02 0.01 -0.00 -0.04 6.97 6.96 1ckiA1 GLN 168 HE22 0.02 -0.06 0.01 -0.04 7.69 7.62 1ckiA1 HIS 169 H 0.17 0.09 0.25 -0.55 8.41 8.38 1ckiA1 HIS 169 HA 0.03 0.17 0.57 -0.75 4.63 4.65 1ckiA1 HIS 169 HB2 0.06 -0.00 0.21 -0.04 3.26 3.49 1ckiA1 HIS 169 HB3 0.10 -0.03 0.05 -0.04 3.20 3.28 1ckiA1 HIS 169 HD2 0.04 0.03 0.07 -0.04 6.97 7.06 1ckiA1 HIS 169 HE1 -0.91 -0.05 -0.06 -0.04 7.75 6.69 1ckiA1 ILE 170 H -0.18 0.38 0.21 -0.55 8.25 8.11 1ckiA1 ILE 170 HA 0.11 0.05 0.46 -0.75 4.18 4.04 1ckiA1 ILE 170 HB 0.17 0.04 0.05 -0.04 1.89 2.12 1ckiA1 ILE 170 HG12 -0.10 0.14 0.18 -0.04 1.49 1.67 1ckiA1 ILE 170 HG13 0.52 -0.06 -0.10 -0.04 1.21 1.53 1ckiA1 ILE 170 HG23 -0.01 -0.00 -0.09 -0.04 0.93 0.79 1ckiA1 ILE 170 HD13 0.17 0.03 -0.01 -0.04 0.88 1.03 1ckiA1 PRO 171 HA 0.16 0.05 0.47 -0.51 4.44 4.61 1ckiA1 PRO 171 HB2 0.02 0.01 -0.16 -0.04 2.28 2.12 1ckiA1 PRO 171 HB3 0.04 0.02 0.02 -0.04 2.02 2.06 1ckiA1 PRO 171 HG2 0.04 0.02 0.03 -0.04 2.03 2.08 1ckiA1 PRO 171 HG3 0.07 0.06 0.03 -0.04 2.03 2.14 1ckiA1 PRO 171 HD2 0.09 0.08 0.14 -0.04 3.68 3.95 1ckiA1 PRO 171 HD3 0.09 0.11 0.20 -0.04 3.65 4.01 1ckiA1 TYR 172 H 0.03 0.10 0.11 -0.55 8.29 7.98 1ckiA1 TYR 172 HA -1.15 0.09 0.51 -0.75 4.56 3.25 1ckiA1 TYR 172 HB2 -0.44 -0.03 0.13 -0.04 3.06 2.69 1ckiA1 TYR 172 HB3 -0.24 -0.02 0.21 -0.04 2.98 2.89 1ckiA1 TYR 172 HD2 -0.78 0.03 0.03 -0.04 7.15 6.39 1ckiA1 TYR 172 HE2 -0.12 0.01 -0.01 -0.04 6.85 6.68 1ckiA1 ARG 173 H -0.32 0.30 0.27 -0.55 8.46 8.16 1ckiA1 ARG 173 HA -0.26 0.11 0.64 -0.75 4.34 4.07 1ckiA1 ARG 173 HB2 -0.07 0.05 -0.06 -0.04 1.90 1.79 1ckiA1 ARG 173 HB3 -0.09 -0.03 0.13 -0.04 1.80 1.76 1ckiA1 ARG 173 HG2 -0.06 -0.11 -0.93 -0.04 1.67 0.53 1ckiA1 ARG 173 HG3 -0.03 -0.01 -0.14 -0.04 1.67 1.46 1ckiA1 ARG 173 HD2 -0.04 -0.04 -0.02 -0.04 3.22 3.08 1ckiA1 ARG 173 HD3 -0.10 0.01 0.09 -0.04 3.22 3.19 1ckiA1 GLU 174 H -0.14 0.11 0.15 -0.55 8.60 8.17 1ckiA1 GLU 174 HA -0.13 0.10 0.89 -0.75 4.29 4.39 1ckiA1 GLU 174 HB2 -0.06 0.26 0.24 -0.04 2.09 2.48 1ckiA1 GLU 174 HB3 -0.12 -0.05 0.12 -0.04 1.99 1.90 1ckiA1 GLU 174 HG2 -0.08 -0.10 0.10 -0.04 2.34 2.22 1ckiA1 GLU 174 HG3 -0.05 0.05 -0.11 -0.04 2.34 2.18 1ckiA1 ASN 175 H -0.03 0.60 -0.01 -0.55 8.53 8.55 1ckiA1 ASN 175 HA 0.01 0.01 0.42 -0.75 4.76 4.44 1ckiA1 ASN 175 HB2 0.02 0.09 -0.51 -0.04 2.88 2.44 1ckiA1 ASN 175 HB3 0.01 0.03 -0.11 -0.04 2.79 2.68 1ckiA1 ASN 175 HD21 0.04 0.04 -0.13 -0.04 7.03 6.93 1ckiA1 ASN 175 HD22 0.05 -0.06 -0.06 -0.04 7.74 7.63 1ckiA1 LYS 176 H 0.01 0.15 -0.02 -0.55 8.42 8.00 1ckiA1 LYS 176 HA -0.01 0.16 0.72 -0.75 4.32 4.43 1ckiA1 LYS 176 HB2 -0.00 0.00 0.12 -0.04 1.87 1.94 1ckiA1 LYS 176 HB3 -0.01 -0.02 0.19 -0.04 1.79 1.91 1ckiA1 LYS 176 HG2 -0.02 0.02 -0.00 -0.04 1.46 1.42 1ckiA1 LYS 176 HG3 -0.02 0.07 -0.32 -0.04 1.46 1.15 1ckiA1 LYS 176 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 1ckiA1 LYS 176 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 1ckiA1 LYS 176 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.91 1ckiA1 LYS 176 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 1ckiA1 ASN 177 H 0.00 0.31 -0.04 -0.55 8.53 8.26 1ckiA1 ASN 177 HA 0.00 0.10 0.49 -0.75 4.76 4.61 1ckiA1 ASN 177 HB2 0.03 -0.09 -0.38 -0.04 2.88 2.40 1ckiA1 ASN 177 HB3 0.03 0.10 -0.09 -0.04 2.79 2.79 1ckiA1 ASN 177 HD21 0.05 -0.02 0.06 -0.04 7.03 7.08 1ckiA1 ASN 177 HD22 0.03 0.01 0.02 -0.04 7.74 7.76 1ckiA1 LEU 178 H 0.03 0.14 0.13 -0.55 8.37 8.12 1ckiA1 LEU 178 HA -0.00 0.01 0.46 -0.75 4.35 4.07 1ckiA1 LEU 178 HB2 0.06 0.03 0.06 -0.04 1.64 1.74 1ckiA1 LEU 178 HB3 0.04 0.06 0.03 -0.04 1.64 1.73 1ckiA1 LEU 178 HG 0.01 -0.01 0.03 -0.04 1.64 1.63 1ckiA1 LEU 178 HD13 0.07 -0.01 0.08 -0.04 0.93 1.04 1ckiA1 LEU 178 HD23 0.15 0.00 -0.00 -0.04 0.89 1.00 1ckiA1 THR 179 H -0.01 0.07 0.20 -0.55 8.28 7.99 1ckiA1 THR 179 HA 0.01 0.14 0.58 -0.75 4.39 4.36 1ckiA1 THR 179 HB -0.04 0.00 0.04 -0.04 4.32 4.29 1ckiA1 THR 179 HG23 0.02 -0.00 0.01 -0.04 1.22 1.21 1ckiA1 GLY 180 H 0.03 0.09 0.08 -0.55 8.43 8.09 1ckiA1 GLY 180 HA2 0.03 0.17 0.81 -0.51 4.01 4.51 1ckiA1 GLY 180 HA3 0.04 0.06 0.40 -0.51 4.01 4.01 1ckiA1 THR 181 H 0.09 0.09 0.07 -0.55 8.28 7.99 1ckiA1 THR 181 HA 0.07 0.08 0.39 -0.75 4.39 4.17 1ckiA1 THR 181 HB 0.22 -0.00 0.03 -0.04 4.32 4.53 1ckiA1 THR 181 HG23 -0.00 -0.10 -0.00 -0.04 1.22 1.07 1ckiA1 ALA 182 H 0.09 0.15 0.19 -0.55 8.40 8.29 1ckiA1 ALA 182 HA 0.14 0.16 0.49 -0.75 4.34 4.37 1ckiA1 ALA 182 HB3 0.28 0.03 0.08 -0.04 1.41 1.76 1ckiA1 ARG 183 H -0.03 -0.02 -0.14 -0.55 8.46 7.72 1ckiA1 ARG 183 HA 0.16 0.17 0.36 -0.75 4.34 4.27 1ckiA1 ARG 183 HB2 -0.17 -0.03 0.07 -0.04 1.90 1.72 1ckiA1 ARG 183 HB3 -0.73 -0.05 -0.01 -0.04 1.80 0.97 1ckiA1 ARG 183 HG2 -0.43 0.07 -0.13 -0.04 1.67 1.14 1ckiA1 ARG 183 HG3 -0.15 0.02 -0.03 -0.04 1.67 1.47 1ckiA1 ARG 183 HD2 -1.06 -0.02 -0.07 -0.04 3.22 2.02 1ckiA1 ARG 183 HD3 -0.41 0.01 -0.03 -0.04 3.22 2.75 1ckiA1 TYR 184 H -0.05 0.01 -0.32 -0.55 8.29 7.38 1ckiA1 TYR 184 HA 0.18 0.22 0.73 -0.75 4.56 4.93 1ckiA1 TYR 184 HB2 0.08 -0.01 -0.02 -0.04 3.06 3.06 1ckiA1 TYR 184 HB3 0.15 0.04 0.13 -0.04 2.98 3.26 1ckiA1 TYR 184 HD2 0.04 0.01 -0.13 -0.04 7.15 7.04 1ckiA1 TYR 184 HE2 -0.31 0.02 -0.08 -0.04 6.85 6.44 1ckiA1 ALA 185 H 0.01 0.07 -0.52 -0.55 8.40 7.41 1ckiA1 ALA 185 HA 0.04 -0.07 0.36 -0.75 4.34 3.92 1ckiA1 ALA 185 HB3 -0.29 0.07 0.04 -0.04 1.41 1.19 1ckiA1 SER 186 H 0.02 0.01 0.16 -0.55 8.46 8.11 1ckiA1 SER 186 HA 0.24 0.22 0.58 -0.75 4.49 4.78 1ckiA1 SER 186 HB2 0.10 0.01 0.12 -0.04 3.95 4.14 1ckiA1 SER 186 HB3 0.13 0.11 0.17 -0.04 3.93 4.30 1ckiA1 ILE 187 H 0.09 0.20 0.11 -0.55 8.25 8.10 1ckiA1 ILE 187 HA 0.07 0.15 0.31 -0.75 4.18 3.96 1ckiA1 ILE 187 HB 0.04 -0.04 0.10 -0.04 1.89 1.95 1ckiA1 ILE 187 HG12 0.09 -0.07 0.09 -0.04 1.49 1.56 1ckiA1 ILE 187 HG13 0.04 0.06 0.02 -0.04 1.21 1.29 1ckiA1 ILE 187 HG23 0.02 0.02 -0.09 -0.04 0.93 0.84 1ckiA1 ILE 187 HD13 -0.05 0.04 -0.10 -0.04 0.88 0.73 1ckiA1 ASN 188 H 0.05 0.10 -0.15 -0.55 8.53 7.99 1ckiA1 ASN 188 HA 0.06 0.10 0.31 -0.75 4.76 4.48 1ckiA1 ASN 188 HB2 0.07 -0.09 -0.04 -0.04 2.88 2.78 1ckiA1 ASN 188 HB3 0.11 0.09 -0.11 -0.04 2.79 2.84 1ckiA1 ASN 188 HD21 0.05 0.16 -0.04 -0.04 7.03 7.15 1ckiA1 ASN 188 HD22 0.07 -0.10 -0.06 -0.04 7.74 7.61 1ckiA1 THR 189 H -0.00 0.07 -0.37 -0.55 8.28 7.43 1ckiA1 THR 189 HA 0.03 0.13 0.41 -0.75 4.39 4.20 1ckiA1 THR 189 HB -0.20 0.23 0.09 -0.04 4.32 4.40 1ckiA1 THR 189 HG23 -0.02 0.01 -0.06 -0.04 1.22 1.11 1ckiA1 HIS 190 H -0.09 0.36 -0.23 -0.55 8.41 7.91 1ckiA1 HIS 190 HA 0.11 0.01 0.41 -0.75 4.63 4.41 1ckiA1 HIS 190 HB2 -0.10 0.18 0.13 -0.04 3.26 3.43 1ckiA1 HIS 190 HB3 -0.15 -0.04 -0.01 -0.04 3.20 2.95 1ckiA1 HIS 190 HD2 -0.27 -0.02 -0.19 -0.04 6.97 6.44 1ckiA1 HIS 190 HE1 -0.37 -0.11 0.00 -0.04 7.75 7.23 1ckiA1 LEU 191 H 0.08 0.37 -0.16 -0.55 8.37 8.12 1ckiA1 LEU 191 HA 0.04 0.08 0.58 -0.75 4.35 4.30 1ckiA1 LEU 191 HB2 0.04 -0.01 0.05 -0.04 1.64 1.69 1ckiA1 LEU 191 HB3 0.03 -0.03 0.08 -0.04 1.64 1.68 1ckiA1 LEU 191 HG 0.04 0.09 -0.11 -0.04 1.64 1.62 1ckiA1 LEU 191 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.83 1ckiA1 LEU 191 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 1ckiA1 GLY 192 H 0.07 0.28 -0.62 -0.55 8.43 7.61 1ckiA1 GLY 192 HA2 0.04 0.07 0.29 -0.51 4.01 3.89 1ckiA1 GLY 192 HA3 0.02 0.05 0.43 -0.51 4.01 4.01 1ckiA1 ILE 193 H 0.04 0.52 0.00 -0.55 8.25 8.26 1ckiA1 ILE 193 HA -0.06 0.12 0.91 -0.75 4.18 4.39 1ckiA1 ILE 193 HB 0.09 -0.10 -0.04 -0.04 1.89 1.80 1ckiA1 ILE 193 HG12 -0.09 0.04 -0.16 -0.04 1.49 1.24 1ckiA1 ILE 193 HG13 0.01 0.03 -0.39 -0.04 1.21 0.82 1ckiA1 ILE 193 HG23 0.09 0.07 -0.01 -0.04 0.93 1.04 1ckiA1 ILE 193 HD13 0.10 -0.03 -0.06 -0.04 0.88 0.86 1ckiA1 GLU 194 H -0.04 0.56 0.20 -0.55 8.60 8.77 1ckiA1 GLU 194 HA 0.09 -0.05 0.42 -0.75 4.29 4.00 1ckiA1 GLU 194 HB2 0.03 0.06 -0.12 -0.04 2.09 2.02 1ckiA1 GLU 194 HB3 0.14 -0.04 0.10 -0.04 1.99 2.14 1ckiA1 GLU 194 HG2 0.20 0.06 -0.05 -0.04 2.34 2.50 1ckiA1 GLU 194 HG3 0.27 0.16 -0.15 -0.04 2.34 2.58 1ckiA1 GLN 195 H 0.12 0.09 0.12 -0.55 8.47 8.26 1ckiA1 GLN 195 HA 0.16 0.06 0.56 -0.75 4.36 4.38 1ckiA1 GLN 195 HB2 0.08 0.05 0.05 -0.04 2.15 2.29 1ckiA1 GLN 195 HB3 0.06 -0.08 0.04 -0.04 2.02 2.00 1ckiA1 GLN 195 HG2 0.07 -0.11 -0.03 -0.04 2.40 2.30 1ckiA1 GLN 195 HG3 0.07 0.15 0.00 -0.04 2.39 2.57 1ckiA1 GLN 195 HE21 0.07 0.07 -0.01 -0.04 6.97 7.05 1ckiA1 GLN 195 HE22 0.07 -0.08 -0.05 -0.04 7.69 7.59 1ckiA1 SER 196 H 0.00 0.03 0.15 -0.55 8.46 8.09 1ckiA1 SER 196 HA -0.18 0.25 0.60 -0.75 4.49 4.40 1ckiA1 SER 196 HB2 -0.39 -0.03 0.23 -0.04 3.95 3.72 1ckiA1 SER 196 HB3 -0.67 0.14 -0.11 -0.04 3.93 3.25 1ckiA1 ARG 197 H -0.48 0.35 0.16 -0.55 8.46 7.94 1ckiA1 ARG 197 HA -0.58 0.01 0.35 -0.75 4.34 3.36 1ckiA1 ARG 197 HB2 -0.34 0.17 0.20 -0.04 1.90 1.90 1ckiA1 ARG 197 HB3 -0.20 -0.03 0.06 -0.04 1.80 1.59 1ckiA1 ARG 197 HG2 -1.47 -0.01 0.07 -0.04 1.67 0.21 1ckiA1 ARG 197 HG3 -1.34 0.00 0.08 -0.04 1.67 0.37 1ckiA1 ARG 197 HD2 0.00 -0.06 0.07 -0.04 3.22 3.19 1ckiA1 ARG 197 HD3 -0.30 0.07 0.01 -0.04 3.22 2.96 1ckiA1 ARG 198 H -0.17 0.27 -0.18 -0.55 8.46 7.83 1ckiA1 ARG 198 HA -0.05 0.03 0.27 -0.75 4.34 3.84 1ckiA1 ARG 198 HB2 -0.08 0.13 0.02 -0.04 1.90 1.93 1ckiA1 ARG 198 HB3 -0.13 0.07 -0.00 -0.04 1.80 1.70 1ckiA1 ARG 198 HG2 -0.12 0.03 -0.09 -0.04 1.67 1.45 1ckiA1 ARG 198 HG3 -0.03 -0.11 -0.19 -0.04 1.67 1.30 1ckiA1 ARG 198 HD2 -0.04 0.10 -0.16 -0.04 3.22 3.07 1ckiA1 ARG 198 HD3 -0.09 0.08 -0.53 -0.04 3.22 2.65 1ckiA1 ASP 199 H -0.02 0.43 -0.34 -0.55 8.40 7.93 1ckiA1 ASP 199 HA 0.06 0.05 0.54 -0.75 4.63 4.53 1ckiA1 ASP 199 HB2 0.04 0.15 0.14 -0.04 2.71 3.01 1ckiA1 ASP 199 HB3 0.07 -0.04 0.06 -0.04 2.70 2.75 1ckiA1 ASP 200 H 0.09 0.41 -0.03 -0.55 8.40 8.32 1ckiA1 ASP 200 HA 0.17 -0.03 0.39 -0.75 4.63 4.41 1ckiA1 ASP 200 HB2 0.31 0.25 0.20 -0.04 2.71 3.43 1ckiA1 ASP 200 HB3 0.27 0.03 0.00 -0.04 2.70 2.96 1ckiA1 LEU 201 H 0.16 0.34 -0.25 -0.55 8.37 8.07 1ckiA1 LEU 201 HA 0.23 0.02 0.33 -0.75 4.35 4.18 1ckiA1 LEU 201 HB2 0.07 0.13 0.09 -0.04 1.64 1.89 1ckiA1 LEU 201 HB3 0.11 -0.01 -0.02 -0.04 1.64 1.68 1ckiA1 LEU 201 HG 0.28 0.00 -0.01 -0.04 1.64 1.88 1ckiA1 LEU 201 HD13 0.08 -0.00 -0.11 -0.04 0.93 0.86 1ckiA1 LEU 201 HD23 0.31 -0.00 -0.05 -0.04 0.89 1.10 1ckiA1 GLU 202 H 0.08 0.49 -0.11 -0.55 8.60 8.51 1ckiA1 GLU 202 HA 0.03 0.02 0.39 -0.75 4.29 3.99 1ckiA1 GLU 202 HB2 0.04 0.14 0.12 -0.04 2.09 2.35 1ckiA1 GLU 202 HB3 0.12 -0.01 0.16 -0.04 1.99 2.22 1ckiA1 GLU 202 HG2 0.04 0.04 -0.10 -0.04 2.34 2.28 1ckiA1 GLU 202 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 1ckiA1 SER 203 H 0.17 0.48 -0.14 -0.55 8.46 8.42 1ckiA1 SER 203 HA 0.48 0.19 0.34 -0.75 4.49 4.75 1ckiA1 SER 203 HB2 0.18 0.01 0.12 -0.04 3.95 4.22 1ckiA1 SER 203 HB3 0.24 0.02 0.06 -0.04 3.93 4.20 1ckiA1 LEU 204 H 0.16 0.42 -0.31 -0.55 8.37 8.08 1ckiA1 LEU 204 HA 0.00 -0.06 0.35 -0.75 4.35 3.89 1ckiA1 LEU 204 HB2 0.14 0.05 0.09 -0.04 1.64 1.88 1ckiA1 LEU 204 HB3 0.22 0.21 0.09 -0.04 1.64 2.13 1ckiA1 LEU 204 HG -0.11 -0.06 -0.08 -0.04 1.64 1.36 1ckiA1 LEU 204 HD13 -0.11 -0.02 -0.08 -0.04 0.93 0.68 1ckiA1 LEU 204 HD23 0.06 0.00 -0.09 -0.04 0.89 0.82 1ckiA1 GLY 205 H 0.20 0.51 -0.24 -0.55 8.43 8.35 1ckiA1 GLY 205 HA2 0.02 -0.06 0.34 -0.51 4.01 3.80 1ckiA1 GLY 205 HA3 0.14 0.08 0.32 -0.51 4.01 4.03 1ckiA1 TYR 206 H -0.08 0.41 -0.24 -0.55 8.29 7.83 1ckiA1 TYR 206 HA 0.21 0.01 0.44 -0.75 4.56 4.47 1ckiA1 TYR 206 HB2 0.34 0.17 0.17 -0.04 3.06 3.70 1ckiA1 TYR 206 HB3 0.42 -0.04 0.03 -0.04 2.98 3.36 1ckiA1 TYR 206 HD2 0.36 0.02 -0.08 -0.04 7.15 7.41 1ckiA1 TYR 206 HE2 0.24 -0.08 -0.10 -0.04 6.85 6.88 1ckiA1 VAL 207 H 0.04 0.52 -0.08 -0.55 8.24 8.17 1ckiA1 VAL 207 HA -0.31 -0.01 0.39 -0.75 4.13 3.44 1ckiA1 VAL 207 HB -0.24 0.11 0.12 -0.04 2.12 2.06 1ckiA1 VAL 207 HG13 -0.70 -0.03 -0.11 -0.04 0.97 0.10 1ckiA1 VAL 207 HG23 -0.47 0.03 -0.12 -0.04 0.95 0.35 1ckiA1 LEU 208 H -0.11 0.68 -0.14 -0.55 8.37 8.25 1ckiA1 LEU 208 HA -0.03 -0.02 0.27 -0.75 4.35 3.81 1ckiA1 LEU 208 HB2 0.01 0.17 0.12 -0.04 1.64 1.90 1ckiA1 LEU 208 HB3 0.09 -0.06 -0.02 -0.04 1.64 1.61 1ckiA1 LEU 208 HG -0.16 0.23 0.00 -0.04 1.64 1.66 1ckiA1 LEU 208 HD13 -0.49 -0.02 -0.07 -0.04 0.93 0.31 1ckiA1 LEU 208 HD23 -0.05 -0.03 -0.06 -0.04 0.89 0.71 1ckiA1 MET 209 H -0.01 0.56 -0.09 -0.55 8.47 8.38 1ckiA1 MET 209 HA -0.27 0.02 0.41 -0.75 4.52 3.92 1ckiA1 MET 209 HB2 0.11 0.07 0.10 -0.04 2.15 2.39 1ckiA1 MET 209 HB3 -0.02 0.03 -0.03 -0.04 2.03 1.97 1ckiA1 MET 209 HG2 0.11 0.10 0.01 -0.04 2.63 2.81 1ckiA1 MET 209 HG3 0.11 -0.01 -0.10 -0.04 2.56 2.52 1ckiA1 MET 209 HE3 -0.33 0.03 -0.05 -0.04 2.10 1.72 1ckiA1 TYR 210 H 0.01 0.44 -0.47 -0.55 8.29 7.72 1ckiA1 TYR 210 HA -0.14 -0.02 0.32 -0.75 4.56 3.96 1ckiA1 TYR 210 HB2 -0.02 -0.00 0.04 -0.04 3.06 3.04 1ckiA1 TYR 210 HB3 -0.33 0.20 0.20 -0.04 2.98 3.01 1ckiA1 TYR 210 HD2 -0.47 -0.05 -0.09 -0.04 7.15 6.51 1ckiA1 TYR 210 HE2 -0.08 -0.03 -0.05 -0.04 6.85 6.65 1ckiA1 PHE 211 H -0.32 0.52 -0.06 -0.55 8.34 7.93 1ckiA1 PHE 211 HA -0.94 0.00 0.34 -0.75 4.62 3.27 1ckiA1 PHE 211 HB2 -0.11 0.13 0.12 -0.04 3.15 3.26 1ckiA1 PHE 211 HB3 0.04 -0.09 -0.04 -0.04 3.06 2.94 1ckiA1 PHE 211 HD2 -0.82 0.01 -0.08 -0.04 7.28 6.36 1ckiA1 PHE 211 HE2 -0.21 -0.04 -0.11 -0.04 7.38 6.98 1ckiA1 PHE 211 HZ -0.02 -0.10 -0.06 -0.04 7.32 7.10 1ckiA1 ASN 212 H -0.17 0.34 -0.34 -0.55 8.53 7.82 1ckiA1 ASN 212 HA -0.07 0.07 0.59 -0.75 4.76 4.60 1ckiA1 ASN 212 HB2 -0.58 0.04 0.13 -0.04 2.88 2.42 1ckiA1 ASN 212 HB3 -1.21 0.03 -0.09 -0.04 2.79 1.48 1ckiA1 ASN 212 HD21 -1.71 -0.13 -0.07 -0.04 7.03 5.07 1ckiA1 ASN 212 HD22 -1.06 -0.00 -0.12 -0.04 7.74 6.53 1ckiA1 LEU 213 H -0.19 0.53 -0.02 -0.55 8.37 8.15 1ckiA1 LEU 213 HA 0.01 0.13 0.77 -0.75 4.35 4.50 1ckiA1 LEU 213 HB2 -0.12 0.21 0.15 -0.04 1.64 1.84 1ckiA1 LEU 213 HB3 -0.07 -0.03 -0.01 -0.04 1.64 1.49 1ckiA1 LEU 213 HG -0.02 -0.00 0.08 -0.04 1.64 1.65 1ckiA1 LEU 213 HD13 0.02 0.00 -0.02 -0.04 0.93 0.90 1ckiA1 LEU 213 HD23 -0.10 0.01 -0.00 -0.04 0.89 0.77 1ckiA1 GLY 214 H -0.10 0.67 -0.03 -0.55 8.43 8.43 1ckiA1 GLY 214 HA2 0.10 0.04 0.37 -0.51 4.01 4.01 1ckiA1 GLY 214 HA3 -0.03 0.18 0.72 -0.51 4.01 4.37 1ckiA1 SER 215 H -0.07 0.24 -0.62 -0.55 8.46 7.46 1ckiA1 SER 215 HA 0.13 -0.07 0.47 -0.75 4.49 4.26 1ckiA1 SER 215 HB2 -0.02 -0.04 -0.03 -0.04 3.95 3.82 1ckiA1 SER 215 HB3 0.01 0.13 -0.11 -0.04 3.93 3.92 1ckiA1 LEU 216 H -0.09 0.04 0.09 -0.55 8.37 7.85 1ckiA1 LEU 216 HA -0.44 0.21 0.51 -0.75 4.35 3.88 1ckiA1 LEU 216 HB2 -0.82 -0.09 0.06 -0.04 1.64 0.74 1ckiA1 LEU 216 HB3 -2.04 0.03 0.02 -0.04 1.64 -0.39 1ckiA1 LEU 216 HG -0.04 -0.08 -0.03 -0.04 1.64 1.44 1ckiA1 LEU 216 HD13 -0.06 0.01 -0.05 -0.04 0.93 0.78 1ckiA1 LEU 216 HD23 -0.18 0.06 -0.07 -0.04 0.89 0.66 1ckiA1 PRO 217 HA -0.13 0.14 0.34 -0.51 4.44 4.28 1ckiA1 PRO 217 HB2 0.07 0.03 -0.01 -0.04 2.28 2.33 1ckiA1 PRO 217 HB3 -0.03 0.07 0.11 -0.04 2.02 2.13 1ckiA1 PRO 217 HG2 -0.11 0.01 -0.00 -0.04 2.03 1.89 1ckiA1 PRO 217 HG3 0.01 0.07 0.05 -0.04 2.03 2.13 1ckiA1 PRO 217 HD2 -1.09 0.03 0.20 -0.04 3.68 2.78 1ckiA1 PRO 217 HD3 -0.30 0.24 0.22 -0.04 3.65 3.78 1ckiA1 TRP 218 H -0.90 0.05 -0.52 -0.55 7.97 6.05 1ckiA1 TRP 218 HA -0.04 0.21 0.67 -0.75 4.62 4.70 1ckiA1 TRP 218 HB2 -0.10 -0.09 0.12 -0.04 3.23 3.12 1ckiA1 TRP 218 HB3 -0.08 0.02 -0.12 -0.04 3.23 3.01 1ckiA1 TRP 218 HD1 -0.14 -0.14 -0.17 -0.04 7.22 6.73 1ckiA1 TRP 218 HE1 -0.28 0.43 0.15 -0.04 10.20 10.46 1ckiA1 TRP 218 HE3 -0.04 0.03 -0.19 -0.04 7.59 7.35 1ckiA1 TRP 218 HZ2 -0.57 0.03 0.03 -0.04 7.44 6.89 1ckiA1 TRP 218 HZ3 0.05 0.08 0.01 -0.04 7.13 7.22 1ckiA1 TRP 218 HH2 0.14 -0.03 -0.01 -0.04 7.19 7.25 1ckiA1 GLN 219 H -0.20 0.51 -0.30 -0.55 8.47 7.93 1ckiA1 GLN 219 HA -0.02 -0.04 0.66 -0.75 4.36 4.21 1ckiA1 GLN 219 HB2 -0.27 -0.05 0.10 -0.04 2.15 1.89 1ckiA1 GLN 219 HB3 -0.10 0.14 0.02 -0.04 2.02 2.05 1ckiA1 GLN 219 HG2 -0.02 -0.01 0.03 -0.04 2.40 2.36 1ckiA1 GLN 219 HG3 -0.08 -0.09 0.07 -0.04 2.39 2.25 1ckiA1 GLN 219 HE21 0.22 0.12 0.07 -0.04 6.97 7.34 1ckiA1 GLN 219 HE22 0.06 -0.02 0.02 -0.04 7.69 7.71 1ckiA1 GLY 220 H 0.01 0.02 0.11 -0.55 8.43 8.02 1ckiA1 GLY 220 HA2 0.01 -0.04 0.29 -0.51 4.01 3.76 1ckiA1 GLY 220 HA3 0.00 0.14 0.31 -0.51 4.01 3.96 1ckiA1 LEU 221 H 0.03 -0.02 -0.08 -0.55 8.37 7.76 1ckiA1 LEU 221 HA 0.02 0.28 0.64 -0.75 4.35 4.54 1ckiA1 LEU 221 HB2 0.04 -0.04 -0.01 -0.04 1.64 1.59 1ckiA1 LEU 221 HB3 0.02 -0.01 -0.01 -0.04 1.64 1.60 1ckiA1 LEU 221 HG 0.05 0.04 -0.72 -0.04 1.64 0.98 1ckiA1 LEU 221 HD13 0.07 -0.01 -0.14 -0.04 0.93 0.81 1ckiA1 LEU 221 HD23 0.03 0.06 -0.14 -0.04 0.89 0.80 1ckiA1 LYS 229 HA 0.02 0.00 0.18 -0.75 4.32 3.77 1ckiA1 LYS 229 HB2 0.03 -0.05 0.33 -0.04 1.87 2.14 1ckiA1 LYS 229 HB3 0.03 0.08 -0.08 -0.04 1.79 1.78 1ckiA1 LYS 229 HG2 0.07 -0.08 0.10 -0.04 1.46 1.51 1ckiA1 LYS 229 HG3 0.06 -0.01 -0.03 -0.04 1.46 1.45 1ckiA1 LYS 229 HD2 0.03 0.05 -0.16 -0.04 1.69 1.57 1ckiA1 LYS 229 HD3 0.04 0.02 -0.04 -0.04 1.68 1.67 1ckiA1 LYS 229 HE2 0.03 -0.09 -0.17 -0.04 2.99 2.72 1ckiA1 LYS 229 HE3 0.03 0.08 -0.13 -0.04 2.99 2.93 1ckiA1 TYR 230 H 0.16 0.28 0.15 -0.55 8.29 8.33 1ckiA1 TYR 230 HA -0.02 0.02 0.36 -0.75 4.56 4.17 1ckiA1 TYR 230 HB2 0.01 0.02 0.16 -0.04 3.06 3.20 1ckiA1 TYR 230 HB3 -0.00 0.01 0.12 -0.04 2.98 3.07 1ckiA1 TYR 230 HD2 0.03 -0.04 -0.05 -0.04 7.15 7.05 1ckiA1 TYR 230 HE2 0.10 0.05 -0.01 -0.04 6.85 6.95 1ckiA1 GLU 231 H 0.08 0.15 -0.14 -0.55 8.60 8.14 1ckiA1 GLU 231 HA -0.10 0.11 0.42 -0.75 4.29 3.97 1ckiA1 GLU 231 HB2 0.04 0.00 0.09 -0.04 2.09 2.19 1ckiA1 GLU 231 HB3 -0.01 0.01 -0.01 -0.04 1.99 1.94 1ckiA1 GLU 231 HG2 -0.01 0.02 -0.03 -0.04 2.34 2.28 1ckiA1 GLU 231 HG3 -0.04 -0.00 0.00 -0.04 2.34 2.26 1ckiA1 ARG 232 H -0.05 0.14 -0.36 -0.55 8.46 7.65 1ckiA1 ARG 232 HA -0.07 0.05 0.40 -0.75 4.34 3.97 1ckiA1 ARG 232 HB2 -0.02 0.15 0.13 -0.04 1.90 2.13 1ckiA1 ARG 232 HB3 -0.02 0.02 -0.04 -0.04 1.80 1.72 1ckiA1 ARG 232 HG2 -0.02 0.00 -0.04 -0.04 1.67 1.57 1ckiA1 ARG 232 HG3 -0.01 -0.05 -0.05 -0.04 1.67 1.53 1ckiA1 ARG 232 HD2 0.00 0.01 -0.07 -0.04 3.22 3.12 1ckiA1 ARG 232 HD3 0.01 -0.02 -0.15 -0.04 3.22 3.02 1ckiA1 ILE 233 H -0.12 0.59 0.03 -0.55 8.25 8.20 1ckiA1 ILE 233 HA -0.09 0.04 0.32 -0.75 4.18 3.70 1ckiA1 ILE 233 HB -0.33 0.07 0.10 -0.04 1.89 1.70 1ckiA1 ILE 233 HG12 0.06 0.14 0.04 -0.04 1.49 1.69 1ckiA1 ILE 233 HG13 -0.02 0.15 0.01 -0.04 1.21 1.30 1ckiA1 ILE 233 HG23 -0.21 -0.01 -0.15 -0.04 0.93 0.52 1ckiA1 ILE 233 HD13 0.06 -0.06 -0.10 -0.04 0.88 0.75 1ckiA1 SER 234 H -0.54 0.51 -0.35 -0.55 8.46 7.53 1ckiA1 SER 234 HA -1.13 -0.01 0.29 -0.75 4.49 2.89 1ckiA1 SER 234 HB2 -0.34 0.18 0.17 -0.04 3.95 3.92 1ckiA1 SER 234 HB3 -0.41 -0.04 0.01 -0.04 3.93 3.45 1ckiA1 GLU 235 H -0.23 0.47 -0.09 -0.55 8.60 8.19 1ckiA1 GLU 235 HA -0.13 -0.01 0.37 -0.75 4.29 3.76 1ckiA1 GLU 235 HB2 -0.09 0.08 0.22 -0.04 2.09 2.26 1ckiA1 GLU 235 HB3 -0.06 -0.05 -0.01 -0.04 1.99 1.82 1ckiA1 GLU 235 HG2 -0.12 0.18 0.14 -0.04 2.34 2.50 1ckiA1 GLU 235 HG3 -0.06 -0.08 -0.00 -0.04 2.34 2.15 1ckiA1 LYS 236 H -0.11 0.80 0.03 -0.55 8.42 8.58 1ckiA1 LYS 236 HA 0.01 0.01 0.35 -0.75 4.32 3.93 1ckiA1 LYS 236 HB2 0.03 -0.03 0.01 -0.04 1.87 1.84 1ckiA1 LYS 236 HB3 0.05 0.04 0.05 -0.04 1.79 1.88 1ckiA1 LYS 236 HG2 0.22 0.03 -0.12 -0.04 1.46 1.55 1ckiA1 LYS 236 HG3 0.29 -0.03 -0.30 -0.04 1.46 1.37 1ckiA1 LYS 236 HD2 0.08 -0.04 -0.02 -0.04 1.69 1.67 1ckiA1 LYS 236 HD3 0.06 -0.04 -0.04 -0.04 1.68 1.63 1ckiA1 LYS 236 HE2 0.09 0.27 -0.03 -0.04 2.99 3.29 1ckiA1 LYS 236 HE3 0.13 -0.06 -0.10 -0.04 2.99 2.91 1ckiA1 LYS 237 H -0.35 0.71 -0.21 -0.55 8.42 8.01 1ckiA1 LYS 237 HA -0.61 -0.02 0.36 -0.75 4.32 3.30 1ckiA1 LYS 237 HB2 -1.22 0.04 0.09 -0.04 1.87 0.74 1ckiA1 LYS 237 HB3 -0.59 0.11 0.12 -0.04 1.79 1.38 1ckiA1 LYS 237 HG2 -0.51 -0.07 -0.16 -0.04 1.46 0.68 1ckiA1 LYS 237 HG3 -1.65 -0.05 0.02 -0.04 1.46 -0.27 1ckiA1 LYS 237 HD2 -0.29 -0.06 -0.16 -0.04 1.69 1.14 1ckiA1 LYS 237 HD3 -0.69 -0.01 -0.10 -0.04 1.68 0.84 1ckiA1 LYS 237 HE2 -2.05 -0.05 -0.03 -0.04 2.99 0.82 1ckiA1 LYS 237 HE3 -1.42 -0.01 -0.06 -0.04 2.99 1.46 1ckiA1 MET 238 H -0.22 0.53 -0.11 -0.55 8.47 8.13 1ckiA1 MET 238 HA -0.08 -0.00 0.44 -0.75 4.52 4.13 1ckiA1 MET 238 HB2 -0.12 0.12 0.14 -0.04 2.15 2.25 1ckiA1 MET 238 HB3 -0.05 -0.07 0.01 -0.04 2.03 1.88 1ckiA1 MET 238 HG2 -0.05 -0.08 0.02 -0.04 2.63 2.49 1ckiA1 MET 238 HG3 -0.12 0.02 0.01 -0.04 2.56 2.42 1ckiA1 MET 238 HE3 -0.11 0.01 -0.12 -0.04 2.10 1.84 1ckiA1 SER 239 H -0.05 0.44 -0.34 -0.55 8.46 7.96 1ckiA1 SER 239 HA 0.00 0.02 0.56 -0.75 4.49 4.31 1ckiA1 SER 239 HB2 0.01 0.06 0.04 -0.04 3.95 4.02 1ckiA1 SER 239 HB3 0.02 -0.11 0.03 -0.04 3.93 3.83 1ckiA1 THR 240 H 0.05 0.39 -0.26 -0.55 8.28 7.91 1ckiA1 THR 240 HA 0.10 0.10 0.79 -0.75 4.39 4.63 1ckiA1 THR 240 HB 0.31 0.02 0.17 -0.04 4.32 4.78 1ckiA1 THR 240 HG23 0.21 -0.02 -0.11 -0.04 1.22 1.26 1ckiA1 PRO 241 HA 0.09 0.08 0.41 -0.51 4.44 4.50 1ckiA1 PRO 241 HB2 0.07 -0.15 0.00 -0.04 2.28 2.17 1ckiA1 PRO 241 HB3 0.06 0.09 0.08 -0.04 2.02 2.22 1ckiA1 PRO 241 HG2 0.08 -0.10 0.08 -0.04 2.03 2.04 1ckiA1 PRO 241 HG3 0.06 0.06 0.07 -0.04 2.03 2.18 1ckiA1 PRO 241 HD2 0.08 0.10 0.32 -0.04 3.68 4.14 1ckiA1 PRO 241 HD3 0.06 0.32 0.08 -0.04 3.65 4.06 1ckiA1 ILE 242 H 0.11 0.17 0.17 -0.55 8.25 8.15 1ckiA1 ILE 242 HA 0.19 0.14 0.42 -0.75 4.18 4.17 1ckiA1 ILE 242 HB 0.11 -0.08 0.17 -0.04 1.89 2.05 1ckiA1 ILE 242 HG12 0.16 0.07 0.07 -0.04 1.49 1.75 1ckiA1 ILE 242 HG13 0.11 0.01 0.16 -0.04 1.21 1.45 1ckiA1 ILE 242 HG23 0.15 0.02 -0.03 -0.04 0.93 1.03 1ckiA1 ILE 242 HD13 0.09 0.00 -0.03 -0.04 0.88 0.90 1ckiA1 GLU 243 H 0.10 0.12 -0.10 -0.55 8.60 8.17 1ckiA1 GLU 243 HA 0.11 0.01 0.19 -0.75 4.29 3.84 1ckiA1 GLU 243 HB2 0.07 0.01 0.00 -0.04 2.09 2.14 1ckiA1 GLU 243 HB3 0.08 0.05 -0.01 -0.04 1.99 2.07 1ckiA1 GLU 243 HG2 0.06 0.04 0.00 -0.04 2.34 2.41 1ckiA1 GLU 243 HG3 0.08 -0.01 0.01 -0.04 2.34 2.38 1ckiA1 VAL 244 H 0.10 0.21 -0.58 -0.55 8.24 7.43 1ckiA1 VAL 244 HA 0.08 0.05 0.54 -0.75 4.13 4.05 1ckiA1 VAL 244 HB 0.10 0.21 0.06 -0.04 2.12 2.44 1ckiA1 VAL 244 HG13 0.08 0.01 -0.11 -0.04 0.97 0.90 1ckiA1 VAL 244 HG23 0.07 -0.03 -0.01 -0.04 0.95 0.93 1ckiA1 LEU 245 H 0.15 0.47 0.01 -0.55 8.37 8.45 1ckiA1 LEU 245 HA 0.12 0.05 0.47 -0.75 4.35 4.24 1ckiA1 LEU 245 HB2 0.25 0.04 0.04 -0.04 1.64 1.93 1ckiA1 LEU 245 HB3 0.21 0.08 0.24 -0.04 1.64 2.12 1ckiA1 LEU 245 HG 0.17 -0.03 -0.28 -0.04 1.64 1.46 1ckiA1 LEU 245 HD13 0.06 -0.00 0.02 -0.04 0.93 0.96 1ckiA1 LEU 245 HD23 0.46 -0.02 -0.03 -0.04 0.89 1.26 1ckiA1 CYS 246 H 0.16 0.49 -0.09 -0.55 8.50 8.52 1ckiA1 CYS 246 HA 0.18 0.15 0.41 -0.75 4.58 4.56 1ckiA1 CYS 246 HB2 0.19 -0.02 -0.08 -0.04 2.97 3.02 1ckiA1 CYS 246 HB3 0.26 -0.09 0.02 -0.04 2.97 3.12 1ckiA1 LYS 247 H 0.15 0.30 -0.91 -0.55 8.42 7.41 1ckiA1 LYS 247 HA 0.10 -0.10 0.36 -0.75 4.32 3.93 1ckiA1 LYS 247 HB2 0.09 0.11 0.21 -0.04 1.87 2.23 1ckiA1 LYS 247 HB3 0.09 0.08 0.12 -0.04 1.79 2.04 1ckiA1 LYS 247 HG2 0.03 -0.03 -0.14 -0.04 1.46 1.28 1ckiA1 LYS 247 HG3 0.05 -0.07 0.05 -0.04 1.46 1.45 1ckiA1 LYS 247 HD2 0.03 -0.07 0.00 -0.04 1.69 1.61 1ckiA1 LYS 247 HD3 0.05 -0.02 0.06 -0.04 1.68 1.73 1ckiA1 LYS 247 HE2 0.04 -0.05 0.02 -0.04 2.99 2.95 1ckiA1 LYS 247 HE3 0.06 0.16 0.05 -0.04 2.99 3.23 1ckiA1 GLY 248 H 0.04 0.07 0.22 -0.55 8.43 8.21 1ckiA1 GLY 248 HA2 -0.08 -0.07 0.35 -0.51 4.01 3.70 1ckiA1 GLY 248 HA3 -0.19 0.16 0.66 -0.51 4.01 4.13 1ckiA1 TYR 249 H 0.13 0.37 0.05 -0.55 8.29 8.29 1ckiA1 TYR 249 HA 0.09 0.17 0.86 -0.75 4.56 4.92 1ckiA1 TYR 249 HB2 0.08 0.16 -0.03 -0.04 3.06 3.23 1ckiA1 TYR 249 HB3 0.08 -0.10 0.05 -0.04 2.98 2.97 1ckiA1 TYR 249 HD2 0.00 -0.02 -0.20 -0.04 7.15 6.90 1ckiA1 TYR 249 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.80 1ckiA1 PRO 250 HA 0.16 0.05 0.46 -0.51 4.44 4.61 1ckiA1 PRO 250 HB2 0.39 -0.08 0.12 -0.04 2.28 2.67 1ckiA1 PRO 250 HB3 0.18 0.04 0.10 -0.04 2.02 2.30 1ckiA1 PRO 250 HG2 0.37 0.05 0.10 -0.04 2.03 2.50 1ckiA1 PRO 250 HG3 0.21 0.10 0.10 -0.04 2.03 2.40 1ckiA1 PRO 250 HD2 0.52 0.10 0.21 -0.04 3.68 4.47 1ckiA1 PRO 250 HD3 0.27 0.24 0.23 -0.04 3.65 4.35 1ckiA1 SER 251 H 0.11 0.20 0.20 -0.55 8.46 8.43 1ckiA1 SER 251 HA 0.14 0.10 0.33 -0.75 4.49 4.31 1ckiA1 SER 251 HB2 0.06 -0.01 0.09 -0.04 3.95 4.05 1ckiA1 SER 251 HB3 0.07 0.09 0.15 -0.04 3.93 4.19 1ckiA1 GLU 252 H 0.02 0.09 -0.65 -0.55 8.60 7.52 1ckiA1 GLU 252 HA -0.15 0.06 0.42 -0.75 4.29 3.86 1ckiA1 GLU 252 HB2 -0.24 0.03 -0.02 -0.04 2.09 1.81 1ckiA1 GLU 252 HB3 -0.67 0.01 -0.13 -0.04 1.99 1.16 1ckiA1 GLU 252 HG2 -0.30 0.18 -0.15 -0.04 2.34 2.03 1ckiA1 GLU 252 HG3 -0.26 -0.02 -0.03 -0.04 2.34 1.98 1ckiA1 PHE 253 H 0.18 0.59 -0.14 -0.55 8.34 8.42 1ckiA1 PHE 253 HA 0.27 0.07 0.49 -0.75 4.62 4.69 1ckiA1 PHE 253 HB2 0.16 0.14 0.07 -0.04 3.15 3.48 1ckiA1 PHE 253 HB3 0.12 0.02 0.00 -0.04 3.06 3.17 1ckiA1 PHE 253 HD2 0.13 0.09 0.01 -0.04 7.28 7.47 1ckiA1 PHE 253 HE2 0.03 -0.01 -0.04 -0.04 7.38 7.31 1ckiA1 PHE 253 HZ 0.10 -0.02 -0.06 -0.04 7.32 7.30 1ckiA1 ALA 254 H 0.24 0.22 -0.18 -0.55 8.40 8.14 1ckiA1 ALA 254 HA 0.20 0.06 0.28 -0.75 4.34 4.12 1ckiA1 ALA 254 HB3 0.15 0.03 -0.01 -0.04 1.41 1.54 1ckiA1 THR 255 H 0.09 0.51 -0.25 -0.55 8.28 8.08 1ckiA1 THR 255 HA 0.09 0.03 0.45 -0.75 4.39 4.21 1ckiA1 THR 255 HB -0.04 0.05 0.06 -0.04 4.32 4.35 1ckiA1 THR 255 HG23 0.07 -0.01 -0.06 -0.04 1.22 1.18 1ckiA1 TYR 256 H 0.15 0.51 -0.29 -0.55 8.29 8.10 1ckiA1 TYR 256 HA 0.05 -0.01 0.46 -0.75 4.56 4.30 1ckiA1 TYR 256 HB2 -0.09 0.08 0.17 -0.04 3.06 3.17 1ckiA1 TYR 256 HB3 0.16 0.17 0.26 -0.04 2.98 3.53 1ckiA1 TYR 256 HD2 0.14 0.03 -0.06 -0.04 7.15 7.22 1ckiA1 TYR 256 HE2 0.16 -0.00 -0.03 -0.04 6.85 6.94 1ckiA1 LEU 257 H 0.30 0.58 -0.05 -0.55 8.37 8.65 1ckiA1 LEU 257 HA 0.07 0.00 0.39 -0.75 4.35 4.06 1ckiA1 LEU 257 HB2 0.17 0.07 0.14 -0.04 1.64 1.99 1ckiA1 LEU 257 HB3 0.10 -0.02 -0.04 -0.04 1.64 1.64 1ckiA1 LEU 257 HG 0.25 0.02 0.05 -0.04 1.64 1.92 1ckiA1 LEU 257 HD13 0.17 0.01 -0.09 -0.04 0.93 0.98 1ckiA1 LEU 257 HD23 -0.22 -0.02 -0.00 -0.04 0.89 0.61 1ckiA1 ASN 258 H 0.11 0.57 -0.17 -0.55 8.53 8.50 1ckiA1 ASN 258 HA 0.04 0.01 0.43 -0.75 4.76 4.49 1ckiA1 ASN 258 HB2 0.09 0.13 0.20 -0.04 2.88 3.26 1ckiA1 ASN 258 HB3 0.07 -0.01 -0.04 -0.04 2.79 2.77 1ckiA1 ASN 258 HD21 0.08 -0.11 0.00 -0.04 7.03 6.96 1ckiA1 ASN 258 HD22 0.09 0.13 -0.05 -0.04 7.74 7.87 1ckiA1 PHE 259 H 0.16 0.58 -0.21 -0.55 8.34 8.32 1ckiA1 PHE 259 HA -0.05 -0.00 0.33 -0.75 4.62 4.14 1ckiA1 PHE 259 HB2 0.04 0.07 0.14 -0.04 3.15 3.35 1ckiA1 PHE 259 HB3 -0.12 0.15 0.18 -0.04 3.06 3.24 1ckiA1 PHE 259 HD2 -0.13 0.03 -0.06 -0.04 7.28 7.08 1ckiA1 PHE 259 HE2 -0.18 -0.07 -0.02 -0.04 7.38 7.07 1ckiA1 PHE 259 HZ -0.15 -0.07 0.03 -0.04 7.32 7.09 1ckiA1 CYS 260 H -0.06 0.50 -0.19 -0.55 8.50 8.20 1ckiA1 CYS 260 HA -0.21 -0.05 0.41 -0.75 4.58 3.98 1ckiA1 CYS 260 HB2 -0.09 0.15 0.18 -0.04 2.97 3.17 1ckiA1 CYS 260 HB3 -0.06 -0.06 0.01 -0.04 2.97 2.81 1ckiA1 ARG 261 H -0.05 0.62 -0.01 -0.55 8.46 8.47 1ckiA1 ARG 261 HA -0.02 -0.08 0.37 -0.75 4.34 3.85 1ckiA1 ARG 261 HB2 -0.01 0.09 0.06 -0.04 1.90 2.00 1ckiA1 ARG 261 HB3 0.01 -0.07 0.12 -0.04 1.80 1.81 1ckiA1 ARG 261 HG2 0.01 0.28 0.19 -0.04 1.67 2.11 1ckiA1 ARG 261 HG3 0.04 -0.09 -0.02 -0.04 1.67 1.56 1ckiA1 ARG 261 HD2 0.06 -0.09 0.06 -0.04 3.22 3.20 1ckiA1 ARG 261 HD3 0.10 -0.03 0.02 -0.04 3.22 3.27 1ckiA1 SER 262 H -0.17 0.31 -0.67 -0.55 8.46 7.39 1ckiA1 SER 262 HA -0.11 0.03 0.55 -0.75 4.49 4.21 1ckiA1 SER 262 HB2 -0.37 0.21 0.10 -0.04 3.95 3.86 1ckiA1 SER 262 HB3 -0.18 -0.14 0.03 -0.04 3.93 3.60 1ckiA1 LEU 263 H -0.28 0.35 -0.11 -0.55 8.37 7.78 1ckiA1 LEU 263 HA -0.27 -0.05 0.49 -0.75 4.35 3.77 1ckiA1 LEU 263 HB2 -0.19 0.07 0.09 -0.04 1.64 1.57 1ckiA1 LEU 263 HB3 -0.19 0.04 -0.03 -0.04 1.64 1.41 1ckiA1 LEU 263 HG -0.55 0.16 0.05 -0.04 1.64 1.26 1ckiA1 LEU 263 HD13 -0.16 -0.03 -0.04 -0.04 0.93 0.65 1ckiA1 LEU 263 HD23 -0.32 -0.03 -0.08 -0.04 0.89 0.41 1ckiA1 ARG 264 H -0.15 0.04 0.17 -0.55 8.46 7.97 1ckiA1 ARG 264 HA -0.10 0.19 0.68 -0.75 4.34 4.35 1ckiA1 ARG 264 HB2 -0.11 -0.04 0.11 -0.04 1.90 1.82 1ckiA1 ARG 264 HB3 -0.11 -0.08 -0.01 -0.04 1.80 1.56 1ckiA1 ARG 264 HG2 -0.10 0.03 0.06 -0.04 1.67 1.62 1ckiA1 ARG 264 HG3 -0.10 0.10 0.02 -0.04 1.67 1.65 1ckiA1 ARG 264 HD2 -0.08 -0.04 0.01 -0.04 3.22 3.07 1ckiA1 ARG 264 HD3 -0.07 0.03 0.02 -0.04 3.22 3.15 1ckiA1 PHE 265 H -0.06 0.17 0.11 -0.55 8.34 8.01 1ckiA1 PHE 265 HA -0.12 0.02 0.25 -0.75 4.62 4.01 1ckiA1 PHE 265 HB2 -0.37 0.04 0.12 -0.04 3.15 2.89 1ckiA1 PHE 265 HB3 -0.37 -0.06 0.14 -0.04 3.06 2.73 1ckiA1 PHE 265 HD2 -0.05 -0.05 -0.07 -0.04 7.28 7.07 1ckiA1 PHE 265 HE2 0.17 0.30 -0.30 -0.04 7.38 7.51 1ckiA1 PHE 265 HZ 0.22 0.06 -0.29 -0.04 7.32 7.27 1ckiA1 ASP 266 H -0.13 0.03 -0.17 -0.55 8.40 7.58 1ckiA1 ASP 266 HA -0.77 0.25 0.86 -0.75 4.63 4.21 1ckiA1 ASP 266 HB2 -0.66 0.03 0.17 -0.04 2.71 2.22 1ckiA1 ASP 266 HB3 -0.72 0.04 0.01 -0.04 2.70 1.98 1ckiA1 ASP 267 H -0.18 0.50 -0.34 -0.55 8.40 7.83 1ckiA1 ASP 267 HA -0.09 0.02 0.44 -0.75 4.63 4.25 1ckiA1 ASP 267 HB2 -0.15 0.16 0.13 -0.04 2.71 2.81 1ckiA1 ASP 267 HB3 -0.13 0.06 -0.14 -0.04 2.70 2.45 1ckiA1 LYS 268 H -0.04 0.12 0.18 -0.55 8.42 8.13 1ckiA1 LYS 268 HA -0.03 0.17 0.73 -0.75 4.32 4.44 1ckiA1 LYS 268 HB2 0.06 0.06 0.10 -0.04 1.87 2.05 1ckiA1 LYS 268 HB3 0.02 -0.07 0.17 -0.04 1.79 1.87 1ckiA1 LYS 268 HG2 0.06 0.09 -0.18 -0.04 1.46 1.40 1ckiA1 LYS 268 HG3 0.15 0.02 0.07 -0.04 1.46 1.66 1ckiA1 LYS 268 HD2 0.13 0.03 0.02 -0.04 1.69 1.83 1ckiA1 LYS 268 HD3 0.10 -0.06 0.00 -0.04 1.68 1.69 1ckiA1 LYS 268 HE2 0.25 -0.05 0.02 -0.04 2.99 3.17 1ckiA1 LYS 268 HE3 0.30 0.03 0.02 -0.04 2.99 3.29 1ckiA1 PRO 269 HA -0.09 0.09 0.52 -0.51 4.44 4.46 1ckiA1 PRO 269 HB2 -0.93 -0.03 -0.13 -0.04 2.28 1.15 1ckiA1 PRO 269 HB3 -0.17 0.03 -0.04 -0.04 2.02 1.81 1ckiA1 PRO 269 HG2 -0.14 0.01 -0.08 -0.04 2.03 1.78 1ckiA1 PRO 269 HG3 -0.16 0.06 -0.11 -0.04 2.03 1.78 1ckiA1 PRO 269 HD2 -0.17 0.09 0.17 -0.04 3.68 3.72 1ckiA1 PRO 269 HD3 -0.11 0.29 0.23 -0.04 3.65 4.02 1ckiA1 ASP 270 H 0.15 0.20 0.06 -0.55 8.40 8.26 1ckiA1 ASP 270 HA 0.03 0.15 0.63 -0.75 4.63 4.69 1ckiA1 ASP 270 HB2 0.07 0.12 0.13 -0.04 2.71 2.99 1ckiA1 ASP 270 HB3 -0.06 -0.04 0.24 -0.04 2.70 2.80 1ckiA1 TYR 271 H 0.09 0.44 0.02 -0.55 8.29 8.30 1ckiA1 TYR 271 HA 0.11 0.08 0.39 -0.75 4.56 4.39 1ckiA1 TYR 271 HB2 0.08 0.02 0.07 -0.04 3.06 3.19 1ckiA1 TYR 271 HB3 0.08 0.03 0.00 -0.04 2.98 3.06 1ckiA1 TYR 271 HD2 0.10 -0.02 0.02 -0.04 7.15 7.21 1ckiA1 TYR 271 HE2 0.12 0.01 -0.03 -0.04 6.85 6.91 1ckiA1 SER 272 H 0.17 0.14 -0.10 -0.55 8.46 8.13 1ckiA1 SER 272 HA 0.08 0.11 0.33 -0.75 4.49 4.26 1ckiA1 SER 272 HB2 0.08 0.02 -0.03 -0.04 3.95 3.98 1ckiA1 SER 272 HB3 0.06 0.07 0.04 -0.04 3.93 4.06 1ckiA1 TYR 273 H 0.12 0.08 -0.31 -0.55 8.29 7.63 1ckiA1 TYR 273 HA -0.10 0.06 0.40 -0.75 4.56 4.17 1ckiA1 TYR 273 HB2 -0.15 -0.00 0.08 -0.04 3.06 2.95 1ckiA1 TYR 273 HB3 -0.27 0.12 0.13 -0.04 2.98 2.93 1ckiA1 TYR 273 HD2 -0.55 0.02 -0.05 -0.04 7.15 6.53 1ckiA1 TYR 273 HE2 -0.44 0.03 -0.05 -0.04 6.85 6.35 1ckiA1 LEU 274 H 0.02 0.40 -0.19 -0.55 8.37 8.05 1ckiA1 LEU 274 HA -0.23 0.03 0.40 -0.75 4.35 3.79 1ckiA1 LEU 274 HB2 0.18 0.09 0.12 -0.04 1.64 2.00 1ckiA1 LEU 274 HB3 0.37 -0.02 0.00 -0.04 1.64 1.96 1ckiA1 LEU 274 HG -0.03 0.13 0.06 -0.04 1.64 1.76 1ckiA1 LEU 274 HD13 0.13 -0.02 -0.10 -0.04 0.93 0.90 1ckiA1 LEU 274 HD23 -0.15 -0.01 -0.01 -0.04 0.89 0.68 1ckiA1 ARG 275 H 0.07 0.54 -0.11 -0.55 8.46 8.41 1ckiA1 ARG 275 HA 0.18 0.06 0.52 -0.75 4.34 4.35 1ckiA1 ARG 275 HB2 0.06 0.06 0.15 -0.04 1.90 2.14 1ckiA1 ARG 275 HB3 0.03 -0.03 -0.02 -0.04 1.80 1.74 1ckiA1 ARG 275 HG2 0.07 0.01 0.09 -0.04 1.67 1.80 1ckiA1 ARG 275 HG3 0.12 -0.02 0.02 -0.04 1.67 1.74 1ckiA1 ARG 275 HD2 0.02 -0.02 0.00 -0.04 3.22 3.19 1ckiA1 ARG 275 HD3 0.04 0.06 0.02 -0.04 3.22 3.31 1ckiA1 GLN 276 H -0.07 0.63 -0.14 -0.55 8.47 8.35 1ckiA1 GLN 276 HA -0.05 -0.03 0.37 -0.75 4.36 3.90 1ckiA1 GLN 276 HB2 -0.05 0.02 0.09 -0.04 2.15 2.17 1ckiA1 GLN 276 HB3 -0.19 0.13 0.22 -0.04 2.02 2.14 1ckiA1 GLN 276 HG2 -0.08 -0.01 -0.06 -0.04 2.40 2.21 1ckiA1 GLN 276 HG3 -0.12 -0.04 -0.34 -0.04 2.39 1.86 1ckiA1 GLN 276 HE21 0.01 0.01 -0.02 -0.04 6.97 6.92 1ckiA1 GLN 276 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 1ckiA1 LEU 277 H -0.41 0.56 -0.15 -0.55 8.37 7.82 1ckiA1 LEU 277 HA -0.32 0.00 0.37 -0.75 4.35 3.65 1ckiA1 LEU 277 HB2 -0.80 0.15 0.12 -0.04 1.64 1.08 1ckiA1 LEU 277 HB3 -0.70 -0.08 -0.04 -0.04 1.64 0.78 1ckiA1 LEU 277 HG -1.01 0.16 0.03 -0.04 1.64 0.77 1ckiA1 LEU 277 HD13 -0.42 0.01 -0.03 -0.04 0.93 0.44 1ckiA1 LEU 277 HD23 -0.36 -0.03 -0.01 -0.04 0.89 0.45 1ckiA1 PHE 278 H -0.30 0.35 -0.24 -0.55 8.34 7.60 1ckiA1 PHE 278 HA -0.11 -0.01 0.40 -0.75 4.62 4.15 1ckiA1 PHE 278 HB2 -0.10 0.14 0.09 -0.04 3.15 3.25 1ckiA1 PHE 278 HB3 -0.08 -0.05 0.03 -0.04 3.06 2.93 1ckiA1 PHE 278 HD2 -0.24 0.05 -0.00 -0.04 7.28 7.05 1ckiA1 PHE 278 HE2 -0.77 -0.04 -0.11 -0.04 7.38 6.42 1ckiA1 PHE 278 HZ -0.60 -0.01 -0.04 -0.04 7.32 6.63 1ckiA1 ARG 279 H 0.01 0.57 -0.10 -0.55 8.46 8.38 1ckiA1 ARG 279 HA -0.09 0.01 0.39 -0.75 4.34 3.90 1ckiA1 ARG 279 HB2 -0.02 0.06 0.15 -0.04 1.90 2.05 1ckiA1 ARG 279 HB3 -0.06 -0.04 0.02 -0.04 1.80 1.67 1ckiA1 ARG 279 HG2 -0.13 -0.04 0.00 -0.04 1.67 1.46 1ckiA1 ARG 279 HG3 -0.03 0.18 -0.03 -0.04 1.67 1.74 1ckiA1 ARG 279 HD2 -0.04 -0.02 -0.04 -0.04 3.22 3.08 1ckiA1 ARG 279 HD3 -0.13 -0.02 -0.01 -0.04 3.22 3.01 1ckiA1 ASN 280 H -0.02 0.73 -0.05 -0.55 8.53 8.65 1ckiA1 ASN 280 HA 0.14 -0.01 0.35 -0.75 4.76 4.49 1ckiA1 ASN 280 HB2 -0.04 0.13 0.12 -0.04 2.88 3.05 1ckiA1 ASN 280 HB3 0.01 -0.05 0.00 -0.04 2.79 2.72 1ckiA1 ASN 280 HD21 -0.02 -0.04 -0.03 -0.04 7.03 6.90 1ckiA1 ASN 280 HD22 -0.04 -0.02 -0.03 -0.04 7.74 7.62 1ckiA1 LEU 281 H 0.01 0.40 -0.31 -0.55 8.37 7.92 1ckiA1 LEU 281 HA 0.03 0.01 0.43 -0.75 4.35 4.07 1ckiA1 LEU 281 HB2 -0.00 -0.05 0.09 -0.04 1.64 1.64 1ckiA1 LEU 281 HB3 0.08 0.14 0.16 -0.04 1.64 1.98 1ckiA1 LEU 281 HG 0.20 0.04 -0.22 -0.04 1.64 1.62 1ckiA1 LEU 281 HD13 0.08 -0.02 0.04 -0.04 0.93 0.99 1ckiA1 LEU 281 HD23 0.14 -0.04 -0.02 -0.04 0.89 0.94 1ckiA1 PHE 282 H 0.20 0.51 -0.22 -0.55 8.34 8.27 1ckiA1 PHE 282 HA 0.24 -0.04 0.33 -0.75 4.62 4.40 1ckiA1 PHE 282 HB2 0.02 0.11 0.15 -0.04 3.15 3.39 1ckiA1 PHE 282 HB3 -0.27 0.11 0.26 -0.04 3.06 3.12 1ckiA1 PHE 282 HD2 0.02 0.00 -0.08 -0.04 7.28 7.18 1ckiA1 PHE 282 HE2 -0.03 -0.05 -0.22 -0.04 7.38 7.04 1ckiA1 PHE 282 HZ -0.21 0.12 -0.27 -0.04 7.32 6.92 1ckiA1 HIS 283 H -0.03 0.55 0.02 -0.55 8.41 8.41 1ckiA1 HIS 283 HA -0.03 0.06 0.34 -0.75 4.63 4.25 1ckiA1 HIS 283 HB2 0.04 0.09 0.15 -0.04 3.26 3.51 1ckiA1 HIS 283 HB3 0.01 -0.02 0.04 -0.04 3.20 3.18 1ckiA1 HIS 283 HD2 0.14 0.06 0.02 -0.04 6.97 7.15 1ckiA1 HIS 283 HE1 0.03 -0.04 -0.04 -0.04 7.75 7.65 1ckiA1 ARG 284 H 0.06 0.52 -0.21 -0.55 8.46 8.28 1ckiA1 ARG 284 HA -0.02 -0.01 0.34 -0.75 4.34 3.89 1ckiA1 ARG 284 HB2 0.01 0.06 0.15 -0.04 1.90 2.08 1ckiA1 ARG 284 HB3 -0.02 0.09 0.09 -0.04 1.80 1.92 1ckiA1 ARG 284 HG2 -0.04 0.02 0.03 -0.04 1.67 1.63 1ckiA1 ARG 284 HG3 -0.02 -0.04 0.07 -0.04 1.67 1.64 1ckiA1 ARG 284 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.13 1ckiA1 ARG 284 HD3 -0.01 -0.04 0.00 -0.04 3.22 3.13 1ckiA1 GLN 285 H -0.23 0.49 -0.43 -0.55 8.47 7.76 1ckiA1 GLN 285 HA -0.30 0.05 0.69 -0.75 4.36 4.04 1ckiA1 GLN 285 HB2 -1.17 0.15 0.17 -0.04 2.15 1.27 1ckiA1 GLN 285 HB3 -1.40 -0.13 0.09 -0.04 2.02 0.55 1ckiA1 GLN 285 HG2 -0.12 0.32 0.08 -0.04 2.40 2.64 1ckiA1 GLN 285 HG3 -0.02 -0.15 -0.01 -0.04 2.39 2.17 1ckiA1 GLN 285 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 1ckiA1 GLN 285 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.64 1ckiA1 GLY 286 H -0.29 0.51 -0.14 -0.55 8.43 7.97 1ckiA1 GLY 286 HA2 -0.15 0.04 0.32 -0.51 4.01 3.71 1ckiA1 GLY 286 HA3 -0.21 0.05 0.48 -0.51 4.01 3.82 1ckiA1 PHE 287 H -0.63 0.25 -0.11 -0.55 8.34 7.31 1ckiA1 PHE 287 HA -0.30 0.08 0.51 -0.75 4.62 4.16 1ckiA1 PHE 287 HB2 -2.00 -0.03 -0.10 -0.04 3.15 0.97 1ckiA1 PHE 287 HB3 -0.86 0.00 -0.01 -0.04 3.06 2.15 1ckiA1 PHE 287 HD2 -0.36 0.00 -0.05 -0.04 7.28 6.84 1ckiA1 PHE 287 HE2 -0.02 0.01 -0.08 -0.04 7.38 7.25 1ckiA1 PHE 287 HZ -0.01 -0.04 -0.01 -0.04 7.32 7.22 1ckiA1 SER 288 H -0.07 0.15 0.19 -0.55 8.46 8.19 1ckiA1 SER 288 HA 0.09 0.23 0.92 -0.75 4.49 4.97 1ckiA1 SER 288 HB2 0.00 0.10 -0.03 -0.04 3.95 3.98 1ckiA1 SER 288 HB3 -0.02 -0.05 0.07 -0.04 3.93 3.89 1ckiA1 TYR 289 H 0.28 0.17 0.05 -0.55 8.29 8.24 1ckiA1 TYR 289 HA 0.05 0.19 0.49 -0.75 4.56 4.54 1ckiA1 TYR 289 HB2 0.12 -0.01 0.09 -0.04 3.06 3.22 1ckiA1 TYR 289 HB3 -0.07 -0.01 0.18 -0.04 2.98 3.04 1ckiA1 TYR 289 HD2 -0.49 -0.02 -0.01 -0.04 7.15 6.59 1ckiA1 TYR 289 HE2 -0.28 -0.00 -0.04 -0.04 6.85 6.49 1ckiA1 ASP 290 H -0.14 0.47 -0.23 -0.55 8.40 7.95 1ckiA1 ASP 290 HA -0.15 0.13 0.64 -0.75 4.63 4.49 1ckiA1 ASP 290 HB2 -0.09 -0.03 0.04 -0.04 2.71 2.59 1ckiA1 ASP 290 HB3 -0.07 0.02 0.01 -0.04 2.70 2.63 1ckiA1 TYR 291 H -0.01 0.16 -0.03 -0.55 8.29 7.86 1ckiA1 TYR 291 HA -0.70 0.29 0.94 -0.75 4.56 4.33 1ckiA1 TYR 291 HB2 -0.09 -0.03 0.15 -0.04 3.06 3.05 1ckiA1 TYR 291 HB3 -0.21 0.01 0.14 -0.04 2.98 2.88 1ckiA1 TYR 291 HD2 -0.13 -0.03 -0.02 -0.04 7.15 6.93 1ckiA1 TYR 291 HE2 0.07 -0.01 -0.03 -0.04 6.85 6.85 1ckiA1 VAL 292 H -0.39 0.28 -0.54 -0.55 8.24 7.05 1ckiA1 VAL 292 HA -0.18 0.11 0.76 -0.75 4.13 4.06 1ckiA1 VAL 292 HB -0.20 0.01 0.09 -0.04 2.12 1.98 1ckiA1 VAL 292 HG13 -0.10 0.00 -0.13 -0.04 0.97 0.70 1ckiA1 VAL 292 HG23 -0.07 -0.01 -0.08 -0.04 0.95 0.75 1ckiA1 PHE 293 H -0.24 0.20 0.06 -0.55 8.34 7.81 1ckiA1 PHE 293 HA -0.63 0.19 0.68 -0.75 4.62 4.10 1ckiA1 PHE 293 HB2 -1.96 -0.03 0.04 -0.04 3.15 1.16 1ckiA1 PHE 293 HB3 -2.40 -0.07 0.12 -0.04 3.06 0.67 1ckiA1 PHE 293 HD2 -0.43 -0.02 -0.00 -0.04 7.28 6.78 1ckiA1 PHE 293 HE2 -0.04 0.02 -0.06 -0.04 7.38 7.25 1ckiA1 PHE 293 HZ 0.06 0.11 -0.07 -0.04 7.32 7.39 1ckiA1 ASP 294 H -0.65 0.17 0.17 -0.55 8.40 7.54 1ckiA1 ASP 294 HA -0.14 0.10 0.35 -0.75 4.63 4.18 1ckiA1 ASP 294 HB2 -0.14 -0.00 0.17 -0.04 2.71 2.70 1ckiA1 ASP 294 HB3 0.08 0.16 0.05 -0.04 2.70 2.95 1ckiA1 TRP 295 H -0.46 0.07 -0.20 -0.55 7.97 6.83 1ckiA1 TRP 295 HA 0.23 0.15 0.46 -0.75 4.62 4.71 1ckiA1 TRP 295 HB2 0.03 0.06 -0.01 -0.04 3.23 3.27 1ckiA1 TRP 295 HB3 0.17 0.08 0.05 -0.04 3.23 3.50 1ckiA1 TRP 295 HD1 -0.05 0.05 -0.13 -0.04 7.22 7.05 1ckiA1 TRP 295 HE1 -0.26 0.13 -0.02 -0.04 10.20 10.00 1ckiA1 TRP 295 HE3 -0.03 0.09 -0.02 -0.04 7.59 7.58 1ckiA1 TRP 295 HZ2 -1.18 0.09 -0.06 -0.04 7.44 6.25 1ckiA1 TRP 295 HZ3 -1.20 0.05 -0.05 -0.04 7.13 5.89 1ckiA1 TRP 295 HH2 -0.63 0.03 -0.05 -0.04 7.19 6.50 1ckiA1 ASN 296 H -0.23 0.20 -0.33 -0.55 8.53 7.62 1ckiA1 ASN 296 HA 0.11 0.11 0.49 -0.75 4.76 4.72 1ckiA1 ASN 296 HB2 -0.09 0.11 0.14 -0.04 2.88 3.00 1ckiA1 ASN 296 HB3 0.05 0.03 0.06 -0.04 2.79 2.88 1ckiA1 ASN 296 HD21 0.23 0.04 -0.02 -0.04 7.03 7.24 1ckiA1 ASN 296 HD22 0.15 0.04 0.02 -0.04 7.74 7.90 1ckiA1 MET 297 H -0.00 0.27 -0.28 -0.55 8.47 7.91 1ckiA1 MET 297 HA 0.23 0.08 0.38 -0.75 4.52 4.45 1ckiA1 MET 297 HB2 0.01 0.09 0.14 -0.04 2.15 2.35 1ckiA1 MET 297 HB3 0.07 0.08 0.03 -0.04 2.03 2.17 1ckiA1 MET 297 HG2 -0.02 -0.02 -0.11 -0.04 2.63 2.44 1ckiA1 MET 297 HG3 -0.03 -0.03 -0.05 -0.04 2.56 2.40 1ckiA1 MET 297 HE3 0.08 -0.01 -0.10 -0.04 2.10 2.02 1ckiA1 LEU 298 H 0.10 0.28 -0.31 -0.55 8.37 7.89 1ckiA1 LEU 298 HA 0.03 -0.09 0.13 -0.75 4.35 3.67 1ckiA1 LEU 298 HB2 0.14 0.04 0.08 -0.04 1.64 1.86 1ckiA1 LEU 298 HB3 0.16 0.12 0.00 -0.04 1.64 1.88 1ckiA1 LEU 298 HG -0.12 0.01 -0.11 -0.04 1.64 1.39 1ckiA1 LEU 298 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.78 1ckiA1 LEU 298 HD23 -0.39 0.01 -0.01 -0.04 0.89 0.47 1ckiA1 LYS 299 H -0.11 0.26 -0.43 -0.55 8.42 7.59 1ckiA1 LYS 299 HA -0.11 0.08 0.33 -0.75 4.32 3.87 1ckiA1 LYS 299 HB2 -0.28 -0.02 0.10 -0.04 1.87 1.63 1ckiA1 LYS 299 HB3 -0.16 0.00 0.07 -0.04 1.79 1.66 1ckiA1 LYS 299 HG2 -0.72 0.18 0.01 -0.04 1.46 0.89 1ckiA1 LYS 299 HG3 -1.72 -0.01 -0.22 -0.04 1.46 -0.53 1ckiA1 LYS 299 HD2 -0.19 -0.04 0.03 -0.04 1.69 1.44 1ckiA1 LYS 299 HD3 -0.26 0.04 0.04 -0.04 1.68 1.47 1ckiA1 LYS 299 HE2 -0.08 -0.04 -0.00 -0.04 2.99 2.83 1ckiA1 LYS 299 HE3 -0.36 -0.01 -0.03 -0.04 2.99 2.56 1ckiA1 PHE 300 H -0.12 0.36 -0.49 -0.55 8.34 7.55 1ckiA1 PHE 300 HA 0.01 0.15 0.78 -0.75 4.62 4.81 1ckiA1 PHE 300 HB2 0.00 0.08 0.04 -0.04 3.15 3.23 1ckiA1 PHE 300 HB3 0.00 -0.04 0.11 -0.04 3.06 3.10 1ckiA1 PHE 300 HD2 0.01 0.03 0.02 -0.04 7.28 7.30 1ckiA1 PHE 300 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.30 1ckiA1 PHE 300 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.24 1ckiA1 GLY 301 H 0.04 0.28 -0.20 -0.55 8.43 8.01 1ckiA1 GLY 301 HA2 0.03 0.02 0.26 -0.51 4.01 3.81 1ckiA1 GLY 301 HA3 0.06 0.16 0.87 -0.51 4.01 4.59 1ckiA1 ALA 302 H 0.07 0.25 -0.00 -0.55 8.40 8.17 1ckiA1 ALA 302 HA 0.01 0.16 0.77 -0.75 4.34 4.53 1ckiA1 ALA 302 HB3 0.02 0.03 -0.13 -0.04 1.41 1.29 1ckiA1 SER 303 H 0.02 0.30 0.01 -0.55 8.46 8.24 1ckiA1 SER 303 HA 0.05 0.14 0.70 -0.75 4.49 4.62 1ckiA1 SER 303 HB2 0.17 -0.10 0.09 -0.04 3.95 4.07 1ckiA1 SER 303 HB3 0.12 -0.02 0.03 -0.04 3.93 4.01 1ckiA1 ARG 304 H 0.02 0.28 -0.61 -0.55 8.46 7.60 1ckiA1 ARG 304 HA 0.05 0.23 0.48 -0.75 4.34 4.35 1ckiA1 ARG 304 HB2 0.03 0.02 -0.01 -0.04 1.90 1.90 1ckiA1 ARG 304 HB3 0.03 0.15 -0.16 -0.04 1.80 1.79 1ckiA1 ARG 304 HG2 0.02 -0.15 -0.25 -0.04 1.67 1.25 1ckiA1 ARG 304 HG3 0.02 0.01 -0.07 -0.04 1.67 1.58 1ckiA1 ARG 304 HD2 0.01 -0.00 -0.04 -0.04 3.22 3.15 1ckiA1 ARG 304 HD3 0.01 0.07 -0.06 -0.04 3.22 3.19