============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. HIS 3 0.900 86.723 46.800 80.186 -99.200 -91.000 PHE 4 1.000 94.708 52.350 84.078 -99.200 -91.000 TRP 10 1.040 91.180 55.396 81.323 -99.200 -91.000 TRP6 10 1.020 90.336 55.521 83.531 -99.200 -91.000 PHE 25 1.000 92.333 55.502 97.510 -99.200 -91.000 PHE 43 1.000 99.539 38.249 89.270 -99.200 -91.000 PHE 44 1.000 96.510 34.228 81.144 -99.200 -91.000 PHE 54 1.000 96.664 45.657 90.630 -99.200 -91.000 PHE 59 1.000 94.076 44.076 105.041 -99.200 -91.000 HIS 64 0.900 90.258 37.860 99.696 -99.200 -91.000 TRP 75 1.040 94.156 20.533 82.042 -99.200 -91.000 TRP6 75 1.020 92.144 20.590 83.288 -99.200 -91.000 PHE 79 1.000 93.433 33.782 75.822 -99.200 -91.000 HIS 92 0.900 86.860 30.943 73.315 -99.200 -91.000 TYR 103 0.840 82.711 32.153 90.501 -99.200 -91.000 PHE 112 1.000 105.952 40.344 80.996 -99.200 -91.000 PHE 115 1.000 109.603 38.469 74.906 -99.200 -91.000 TRP 118 1.040 105.857 44.009 67.831 -99.200 -91.000 TRP6 118 1.020 105.441 43.946 70.161 -99.200 -91.000 PHE 130 1.000 91.079 37.326 81.008 -99.200 -91.000 TYR 133 0.840 84.656 36.568 74.353 -99.200 -91.000 HIS 146 0.900 103.563 47.536 84.357 -99.200 -91.000 HIS 153 0.900 108.511 57.406 85.260 -99.200 -91.000 HIS 160 0.900 113.087 64.947 92.062 -99.200 -91.000 PHE 161 1.000 111.281 67.152 88.153 -99.200 -91.000 TYR 171 0.840 110.601 60.600 80.556 -99.200 -91.000 TRP 175 1.040 118.076 48.988 74.512 -99.200 -91.000 TRP6 175 1.020 120.341 48.327 74.653 -99.200 -91.000 TYR 177 0.840 124.251 43.923 77.707 -99.200 -91.000 HIS 178 0.900 118.235 41.356 80.814 -99.200 -91.000 TYR 210 0.840 118.296 47.404 69.962 -99.200 -91.000 TYR 216 0.840 102.819 50.774 71.939 -99.200 -91.000 TRP 219 1.040 98.860 55.086 70.958 -99.200 -91.000 TRP6 219 1.020 98.705 53.546 72.748 -99.200 -91.000 HIS 235 0.900 119.556 55.851 66.690 -99.200 -91.000 TYR 241 0.840 122.196 59.678 79.870 -99.200 -91.000 TYR 248 0.840 111.033 54.668 83.687 -99.200 -91.000 TRP 252 1.040 113.540 48.428 73.269 -99.200 -91.000 TRP6 252 1.020 113.867 50.514 74.342 -99.200 -91.000 PHE 257 1.000 117.742 41.681 64.626 -99.200 -91.000 PHE 258 1.000 109.298 40.496 69.646 -99.200 -91.000 TRP 261 1.040 114.293 36.863 70.309 -99.200 -91.000 TRP6 261 1.020 114.104 39.220 70.305 -99.200 -91.000 TYR 271 0.840 124.992 49.540 70.009 -99.200 -91.000 HIS 273 0.900 128.440 51.888 74.077 -99.200 -91.000 PHE 274 1.000 123.113 53.232 74.102 -99.200 -91.000 PHE 289 1.000 118.394 55.153 86.854 -99.200 -91.000 HIS 291 0.900 114.846 49.237 85.435 -99.200 -91.000 HIS 321 0.900 100.539 54.951 98.064 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kznA1 LEU 3 HA -0.10 -0.06 0.21 -0.75 4.35 3.65 3kznA1 LEU 3 HB2 -0.04 0.00 0.00 -0.04 1.64 1.56 3kznA1 LEU 3 HB3 -0.11 -0.03 -0.06 -0.04 1.64 1.40 3kznA1 LEU 3 HG -0.38 -0.00 -0.32 -0.04 1.64 0.90 3kznA1 LEU 3 HD13 -0.05 -0.01 0.03 -0.04 0.93 0.86 3kznA1 LEU 3 HD23 0.07 -0.02 -0.45 -0.04 0.89 0.45 3kznA1 LYS 4 H -0.15 0.17 0.12 -0.55 8.42 8.01 3kznA1 LYS 4 HA -0.15 0.09 0.85 -0.75 4.32 4.36 3kznA1 LYS 4 HB2 -0.17 -0.01 0.06 -0.04 1.87 1.70 3kznA1 LYS 4 HB3 -0.09 0.07 0.11 -0.04 1.79 1.84 3kznA1 LYS 4 HG2 -0.47 -0.02 -0.03 -0.04 1.46 0.89 3kznA1 LYS 4 HG3 -0.12 0.07 -0.13 -0.04 1.46 1.23 3kznA1 LYS 4 HD2 -0.21 -0.01 0.14 -0.04 1.69 1.56 3kznA1 LYS 4 HD3 -0.35 -0.01 0.03 -0.04 1.68 1.31 3kznA1 LYS 4 HE2 -1.18 -0.07 0.02 -0.04 2.99 1.71 3kznA1 LYS 4 HE3 -1.50 0.04 0.01 -0.04 2.99 1.50 3kznA1 HIS 5 H 0.12 0.14 0.22 -0.55 8.41 8.34 3kznA1 HIS 5 HA 0.22 0.21 0.91 -0.75 4.63 5.22 3kznA1 HIS 5 HB2 0.14 -0.11 0.02 -0.04 3.26 3.28 3kznA1 HIS 5 HB3 0.16 0.07 0.12 -0.04 3.20 3.50 3kznA1 HIS 5 HD2 0.05 -0.03 -0.05 -0.04 6.97 6.90 3kznA1 HIS 5 HE1 0.08 0.28 -0.17 -0.04 7.75 7.89 3kznA1 PHE 6 H 0.43 0.72 0.19 -0.55 8.34 9.13 3kznA1 PHE 6 HA 0.38 0.19 0.90 -0.75 4.62 5.33 3kznA1 PHE 6 HB2 0.15 0.14 -0.05 -0.04 3.15 3.36 3kznA1 PHE 6 HB3 0.09 -0.05 0.22 -0.04 3.06 3.27 3kznA1 PHE 6 HD2 -0.75 0.04 -0.03 -0.04 7.28 6.49 3kznA1 PHE 6 HE2 -0.52 -0.06 -0.24 -0.04 7.38 6.53 3kznA1 PHE 6 HZ -0.24 0.03 -0.19 -0.04 7.32 6.89 3kznA1 LEU 7 H 0.10 0.24 -0.11 -0.55 8.37 8.06 3kznA1 LEU 7 HA -0.02 0.07 0.78 -0.75 4.35 4.43 3kznA1 LEU 7 HB2 0.05 0.03 0.01 -0.04 1.64 1.69 3kznA1 LEU 7 HB3 0.02 -0.06 -0.00 -0.04 1.64 1.56 3kznA1 LEU 7 HG 0.16 0.02 -0.13 -0.04 1.64 1.64 3kznA1 LEU 7 HD13 -0.00 0.02 -0.07 -0.04 0.93 0.85 3kznA1 LEU 7 HD23 0.00 0.01 -0.22 -0.04 0.89 0.64 3kznA1 ASN 8 H -0.19 0.29 0.10 -0.55 8.53 8.19 3kznA1 ASN 8 HA -0.23 0.06 0.57 -0.75 4.76 4.40 3kznA1 ASN 8 HB2 -0.02 0.07 -0.08 -0.04 2.88 2.80 3kznA1 ASN 8 HB3 -0.09 -0.14 0.01 -0.04 2.79 2.53 3kznA1 ASN 8 HD21 0.22 -0.03 -0.09 -0.04 7.03 7.08 3kznA1 ASN 8 HD22 0.16 0.02 -0.21 -0.04 7.74 7.67 3kznA1 THR 9 H -0.19 0.13 0.13 -0.55 8.28 7.79 3kznA1 THR 9 HA -0.32 0.17 0.45 -0.75 4.39 3.93 3kznA1 THR 9 HB -0.05 0.13 0.02 -0.04 4.32 4.38 3kznA1 THR 9 HG23 -0.04 -0.01 0.03 -0.04 1.22 1.15 3kznA1 GLN 10 H -0.24 -0.06 -0.18 -0.55 8.47 7.44 3kznA1 GLN 10 HA -0.26 0.17 0.31 -0.75 4.36 3.83 3kznA1 GLN 10 HB2 -0.93 -0.09 0.05 -0.04 2.15 1.14 3kznA1 GLN 10 HB3 -1.10 -0.02 -0.06 -0.04 2.02 0.79 3kznA1 GLN 10 HG2 -2.48 -0.04 -0.03 -0.04 2.40 -0.18 3kznA1 GLN 10 HG3 -0.75 0.09 -0.00 -0.04 2.39 1.68 3kznA1 GLN 10 HE21 -0.13 0.11 0.03 -0.04 6.97 6.94 3kznA1 GLN 10 HE22 -0.43 -0.01 0.02 -0.04 7.69 7.23 3kznA1 ASP 11 H -0.06 0.10 -0.60 -0.55 8.40 7.30 3kznA1 ASP 11 HA -0.06 0.11 0.50 -0.75 4.63 4.42 3kznA1 ASP 11 HB2 0.30 0.07 0.04 -0.04 2.71 3.08 3kznA1 ASP 11 HB3 0.07 0.05 0.09 -0.04 2.70 2.87 3kznA1 TRP 12 H 0.30 0.40 -0.28 -0.55 7.97 7.84 3kznA1 TRP 12 HA -0.02 0.13 0.85 -0.75 4.62 4.83 3kznA1 TRP 12 HB2 0.02 0.06 0.12 -0.04 3.23 3.39 3kznA1 TRP 12 HB3 0.04 -0.06 0.03 -0.04 3.23 3.20 3kznA1 TRP 12 HD1 -0.05 -0.17 -0.18 -0.04 7.22 6.79 3kznA1 TRP 12 HE1 0.10 0.19 0.20 -0.04 10.20 10.65 3kznA1 TRP 12 HE3 0.09 -0.10 -0.18 -0.04 7.59 7.36 3kznA1 TRP 12 HZ2 0.26 0.06 -0.25 -0.04 7.44 7.47 3kznA1 TRP 12 HZ3 0.06 0.05 -0.08 -0.04 7.13 7.12 3kznA1 TRP 12 HH2 0.08 0.09 -0.13 -0.04 7.19 7.19 3kznA1 SER 13 H 0.06 0.08 0.16 -0.55 8.46 8.22 3kznA1 SER 13 HA 0.03 0.21 0.52 -0.75 4.49 4.50 3kznA1 SER 13 HB2 0.01 -0.01 0.18 -0.04 3.95 4.09 3kznA1 SER 13 HB3 -0.01 0.14 0.14 -0.04 3.93 4.16 3kznA1 ARG 14 H 0.03 0.22 0.18 -0.55 8.46 8.34 3kznA1 ARG 14 HA 0.05 0.13 0.42 -0.75 4.34 4.18 3kznA1 ARG 14 HB2 0.01 0.09 0.15 -0.04 1.90 2.11 3kznA1 ARG 14 HB3 0.01 -0.03 0.12 -0.04 1.80 1.86 3kznA1 ARG 14 HG2 0.01 0.09 0.01 -0.04 1.67 1.73 3kznA1 ARG 14 HG3 0.02 -0.06 -0.11 -0.04 1.67 1.47 3kznA1 ARG 14 HD2 0.02 -0.12 0.05 -0.04 3.22 3.12 3kznA1 ARG 14 HD3 0.01 0.02 0.04 -0.04 3.22 3.25 3kznA1 ALA 15 H 0.03 0.08 -0.10 -0.55 8.40 7.87 3kznA1 ALA 15 HA 0.03 0.13 0.41 -0.75 4.34 4.16 3kznA1 ALA 15 HB3 0.02 0.03 0.05 -0.04 1.41 1.46 3kznA1 GLU 16 H 0.10 0.03 -0.31 -0.55 8.60 7.86 3kznA1 GLU 16 HA 0.15 0.11 0.41 -0.75 4.29 4.21 3kznA1 GLU 16 HB2 0.32 0.05 0.10 -0.04 2.09 2.53 3kznA1 GLU 16 HB3 0.46 0.07 0.01 -0.04 1.99 2.49 3kznA1 GLU 16 HG2 -0.01 0.09 0.02 -0.04 2.34 2.40 3kznA1 GLU 16 HG3 0.02 -0.12 0.06 -0.04 2.34 2.26 3kznA1 LEU 17 H 0.19 0.54 -0.18 -0.55 8.37 8.38 3kznA1 LEU 17 HA 0.11 0.00 0.41 -0.75 4.35 4.13 3kznA1 LEU 17 HB2 0.07 0.12 0.11 -0.04 1.64 1.90 3kznA1 LEU 17 HB3 0.04 -0.05 -0.02 -0.04 1.64 1.57 3kznA1 LEU 17 HG 0.21 0.21 -0.10 -0.04 1.64 1.92 3kznA1 LEU 17 HD13 0.04 0.01 -0.09 -0.04 0.93 0.85 3kznA1 LEU 17 HD23 0.01 -0.03 -0.00 -0.04 0.89 0.82 3kznA1 ASP 18 H 0.07 0.65 -0.15 -0.55 8.40 8.41 3kznA1 ASP 18 HA 0.02 0.00 0.36 -0.75 4.63 4.26 3kznA1 ASP 18 HB2 0.03 0.09 0.15 -0.04 2.71 2.94 3kznA1 ASP 18 HB3 0.02 -0.04 0.01 -0.04 2.70 2.64 3kznA1 ALA 19 H 0.07 0.41 -0.39 -0.55 8.40 7.94 3kznA1 ALA 19 HA 0.02 0.01 0.42 -0.75 4.34 4.04 3kznA1 ALA 19 HB3 0.07 0.05 0.10 -0.04 1.41 1.59 3kznA1 LEU 20 H 0.08 0.48 -0.13 -0.55 8.37 8.26 3kznA1 LEU 20 HA 0.02 0.06 0.39 -0.75 4.35 4.07 3kznA1 LEU 20 HB2 -0.03 0.12 0.19 -0.04 1.64 1.88 3kznA1 LEU 20 HB3 -0.11 -0.08 -0.06 -0.04 1.64 1.35 3kznA1 LEU 20 HG 0.17 0.15 0.01 -0.04 1.64 1.93 3kznA1 LEU 20 HD13 -0.67 -0.03 -0.07 -0.04 0.93 0.11 3kznA1 LEU 20 HD23 -0.00 -0.01 -0.16 -0.04 0.89 0.68 3kznA1 LEU 21 H 0.01 0.64 -0.08 -0.55 8.37 8.38 3kznA1 LEU 21 HA -0.01 -0.02 0.40 -0.75 4.35 3.97 3kznA1 LEU 21 HB2 0.00 0.13 0.11 -0.04 1.64 1.83 3kznA1 LEU 21 HB3 -0.00 -0.01 -0.02 -0.04 1.64 1.56 3kznA1 LEU 21 HG -0.01 0.03 0.01 -0.04 1.64 1.64 3kznA1 LEU 21 HD13 -0.00 -0.00 -0.10 -0.04 0.93 0.79 3kznA1 LEU 21 HD23 -0.01 -0.04 0.00 -0.04 0.89 0.80 3kznA1 THR 22 H -0.00 0.54 -0.24 -0.55 8.28 8.02 3kznA1 THR 22 HA -0.03 0.03 0.47 -0.75 4.39 4.10 3kznA1 THR 22 HB -0.02 0.11 0.15 -0.04 4.32 4.52 3kznA1 THR 22 HG23 -0.04 -0.02 -0.09 -0.04 1.22 1.03 3kznA1 GLN 23 H -0.03 0.60 -0.13 -0.55 8.47 8.37 3kznA1 GLN 23 HA -0.19 0.02 0.48 -0.75 4.36 3.92 3kznA1 GLN 23 HB2 -0.07 0.05 0.11 -0.04 2.15 2.21 3kznA1 GLN 23 HB3 -0.01 0.08 0.16 -0.04 2.02 2.20 3kznA1 GLN 23 HG2 -0.03 0.05 -0.01 -0.04 2.40 2.36 3kznA1 GLN 23 HG3 -0.29 -0.05 -0.14 -0.04 2.39 1.87 3kznA1 GLN 23 HE21 -0.76 0.01 -0.02 -0.04 6.97 6.16 3kznA1 GLN 23 HE22 -2.13 -0.04 -0.01 -0.04 7.69 5.47 3kznA1 ALA 24 H 0.00 0.54 -0.25 -0.55 8.40 8.14 3kznA1 ALA 24 HA 0.21 0.10 0.34 -0.75 4.34 4.23 3kznA1 ALA 24 HB3 0.05 0.01 -0.04 -0.04 1.41 1.39 3kznA1 ALA 25 H -0.03 0.45 -0.26 -0.55 8.40 8.01 3kznA1 ALA 25 HA -0.06 -0.01 0.37 -0.75 4.34 3.89 3kznA1 ALA 25 HB3 -0.04 0.04 0.07 -0.04 1.41 1.44 3kznA1 LEU 26 H -0.11 0.41 -0.31 -0.55 8.37 7.81 3kznA1 LEU 26 HA -0.09 0.01 0.45 -0.75 4.35 3.97 3kznA1 LEU 26 HB2 -0.31 0.14 0.18 -0.04 1.64 1.62 3kznA1 LEU 26 HB3 -0.22 -0.03 -0.01 -0.04 1.64 1.34 3kznA1 LEU 26 HG -0.11 0.19 0.06 -0.04 1.64 1.74 3kznA1 LEU 26 HD13 -0.14 -0.03 -0.03 -0.04 0.93 0.70 3kznA1 LEU 26 HD23 -0.08 -0.02 -0.01 -0.04 0.89 0.74 3kznA1 PHE 27 H -0.09 0.57 -0.12 -0.55 8.34 8.16 3kznA1 PHE 27 HA -0.01 0.23 0.34 -0.75 4.62 4.43 3kznA1 PHE 27 HB2 0.02 0.09 0.13 -0.04 3.15 3.34 3kznA1 PHE 27 HB3 0.07 -0.07 -0.05 -0.04 3.06 2.97 3kznA1 PHE 27 HD2 0.00 0.10 -0.08 -0.04 7.28 7.26 3kznA1 PHE 27 HE2 -0.00 -0.05 -0.21 -0.04 7.38 7.08 3kznA1 PHE 27 HZ 0.00 -0.03 -0.08 -0.04 7.32 7.17 3kznA1 LYS 28 H -0.05 0.38 -0.46 -0.55 8.42 7.74 3kznA1 LYS 28 HA -0.43 -0.02 0.36 -0.75 4.32 3.47 3kznA1 LYS 28 HB2 -0.55 0.02 0.07 -0.04 1.87 1.37 3kznA1 LYS 28 HB3 -0.21 0.18 0.05 -0.04 1.79 1.77 3kznA1 LYS 28 HG2 -0.20 0.01 -0.08 -0.04 1.46 1.15 3kznA1 LYS 28 HG3 -0.70 -0.07 0.03 -0.04 1.46 0.68 3kznA1 LYS 28 HD2 -0.25 -0.05 -0.05 -0.04 1.69 1.30 3kznA1 LYS 28 HD3 -0.14 0.04 -0.04 -0.04 1.68 1.50 3kznA1 LYS 28 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.89 3kznA1 LYS 28 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 3kznA1 ARG 29 H -0.05 0.33 -0.42 -0.55 8.46 7.77 3kznA1 ARG 29 HA -0.03 0.05 0.63 -0.75 4.34 4.24 3kznA1 ARG 29 HB2 -0.04 0.13 0.12 -0.04 1.90 2.06 3kznA1 ARG 29 HB3 -0.02 -0.09 0.08 -0.04 1.80 1.72 3kznA1 ARG 29 HG2 -0.04 -0.05 -0.02 -0.04 1.67 1.51 3kznA1 ARG 29 HG3 -0.05 0.22 0.03 -0.04 1.67 1.83 3kznA1 ARG 29 HD2 -0.03 -0.03 -0.03 -0.04 3.22 3.08 3kznA1 ARG 29 HD3 -0.04 -0.00 -0.02 -0.04 3.22 3.12 3kznA1 ASN 30 H 0.04 0.34 -0.43 -0.55 8.53 7.93 3kznA1 ASN 30 HA 0.03 -0.00 0.63 -0.75 4.76 4.66 3kznA1 ASN 30 HB2 0.01 -0.00 -0.15 -0.04 2.88 2.69 3kznA1 ASN 30 HB3 0.03 0.03 0.11 -0.04 2.79 2.93 3kznA1 ASN 30 HD21 0.03 0.01 0.05 -0.04 7.03 7.07 3kznA1 ASN 30 HD22 0.05 -0.05 0.02 -0.04 7.74 7.71 3kznA1 LYS 31 H 0.06 0.06 0.01 -0.55 8.42 7.99 3kznA1 LYS 31 HA 0.14 0.21 0.52 -0.75 4.32 4.44 3kznA1 LYS 31 HB2 0.06 -0.06 0.06 -0.04 1.87 1.88 3kznA1 LYS 31 HB3 0.10 0.08 0.07 -0.04 1.79 2.00 3kznA1 LYS 31 HG2 0.04 -0.03 0.05 -0.04 1.46 1.48 3kznA1 LYS 31 HG3 0.02 0.01 -0.17 -0.04 1.46 1.28 3kznA1 LYS 31 HD2 0.05 -0.03 -0.04 -0.04 1.69 1.63 3kznA1 LYS 31 HD3 0.08 0.02 -0.01 -0.04 1.68 1.73 3kznA1 LYS 31 HE2 0.04 0.00 -0.01 -0.04 2.99 2.98 3kznA1 LYS 31 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 3kznA1 LEU 32 H 0.03 0.00 -0.09 -0.55 8.37 7.76 3kznA1 LEU 32 HA -0.06 0.36 0.93 -0.75 4.35 4.82 3kznA1 LEU 32 HB2 -0.01 -0.07 0.10 -0.04 1.64 1.62 3kznA1 LEU 32 HB3 -0.06 0.06 0.09 -0.04 1.64 1.69 3kznA1 LEU 32 HG -0.01 -0.10 0.00 -0.04 1.64 1.50 3kznA1 LEU 32 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 3kznA1 LEU 32 HD23 -0.10 0.03 -0.01 -0.04 0.89 0.77 3kznA1 GLY 33 H -0.05 0.72 0.44 -0.55 8.43 8.99 3kznA1 GLY 33 HA2 0.03 0.07 0.51 -0.51 4.01 4.11 3kznA1 GLY 33 HA3 0.08 -0.00 0.34 -0.51 4.01 3.92 3kznA1 SER 34 H 0.04 0.13 0.15 -0.55 8.46 8.24 3kznA1 SER 34 HA -0.00 0.37 0.88 -0.75 4.49 4.98 3kznA1 SER 34 HB2 0.01 0.00 0.21 -0.04 3.95 4.13 3kznA1 SER 34 HB3 0.00 0.02 -0.06 -0.04 3.93 3.85 3kznA1 GLU 35 H 0.07 0.08 0.04 -0.55 8.60 8.24 3kznA1 GLU 35 HA 0.06 0.07 0.41 -0.75 4.29 4.08 3kznA1 GLU 35 HB2 0.12 -0.00 0.06 -0.04 2.09 2.23 3kznA1 GLU 35 HB3 0.12 0.07 0.05 -0.04 1.99 2.19 3kznA1 GLU 35 HG2 0.25 0.04 0.01 -0.04 2.34 2.60 3kznA1 GLU 35 HG3 0.11 0.02 0.06 -0.04 2.34 2.48 3kznA1 LEU 36 H 0.01 0.44 -0.38 -0.55 8.37 7.89 3kznA1 LEU 36 HA 0.04 0.21 0.76 -0.75 4.35 4.60 3kznA1 LEU 36 HB2 0.00 0.02 -0.20 -0.04 1.64 1.42 3kznA1 LEU 36 HB3 0.03 -0.09 -0.02 -0.04 1.64 1.52 3kznA1 LEU 36 HG -0.00 -0.06 -0.34 -0.04 1.64 1.20 3kznA1 LEU 36 HD13 0.00 -0.01 -0.17 -0.04 0.93 0.70 3kznA1 LEU 36 HD23 0.05 0.05 -0.27 -0.04 0.89 0.68 3kznA1 LYS 37 H 0.02 0.47 -0.18 -0.55 8.42 8.18 3kznA1 LYS 37 HA 0.02 0.15 0.42 -0.75 4.32 4.15 3kznA1 LYS 37 HB2 0.01 -0.01 0.25 -0.04 1.87 2.08 3kznA1 LYS 37 HB3 0.02 -0.01 0.19 -0.04 1.79 1.95 3kznA1 LYS 37 HG2 0.02 0.00 -0.17 -0.04 1.46 1.27 3kznA1 LYS 37 HG3 0.01 0.01 0.10 -0.04 1.46 1.54 3kznA1 LYS 37 HD2 0.01 -0.03 0.05 -0.04 1.69 1.68 3kznA1 LYS 37 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 3kznA1 LYS 37 HE2 0.01 -0.05 0.01 -0.04 2.99 2.91 3kznA1 LYS 37 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 3kznA1 GLY 38 H 0.03 0.55 0.38 -0.55 8.43 8.85 3kznA1 GLY 38 HA2 0.03 -0.05 0.41 -0.51 4.01 3.90 3kznA1 GLY 38 HA3 0.03 0.01 0.52 -0.51 4.01 4.06 3kznA1 LYS 39 H 0.05 0.61 -0.39 -0.55 8.42 8.13 3kznA1 LYS 39 HA 0.05 0.13 0.69 -0.75 4.32 4.44 3kznA1 LYS 39 HB2 0.05 0.01 -0.04 -0.04 1.87 1.86 3kznA1 LYS 39 HB3 0.06 -0.08 0.06 -0.04 1.79 1.79 3kznA1 LYS 39 HG2 0.04 0.13 -0.44 -0.04 1.46 1.16 3kznA1 LYS 39 HG3 0.04 0.02 -0.06 -0.04 1.46 1.42 3kznA1 LYS 39 HD2 0.05 -0.03 -0.00 -0.04 1.69 1.66 3kznA1 LYS 39 HD3 0.04 0.04 -0.16 -0.04 1.68 1.56 3kznA1 LYS 39 HE2 0.03 0.08 -0.08 -0.04 2.99 2.99 3kznA1 LYS 39 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 3kznA1 SER 40 H 0.07 0.17 0.27 -0.55 8.46 8.42 3kznA1 SER 40 HA 0.10 0.16 0.96 -0.75 4.49 4.95 3kznA1 SER 40 HB2 0.13 0.01 0.09 -0.04 3.95 4.14 3kznA1 SER 40 HB3 0.12 0.07 -0.15 -0.04 3.93 3.92 3kznA1 ILE 41 H 0.06 0.53 0.38 -0.55 8.25 8.67 3kznA1 ILE 41 HA 0.04 0.28 0.99 -0.75 4.18 4.73 3kznA1 ILE 41 HB 0.05 0.07 -0.18 -0.04 1.89 1.79 3kznA1 ILE 41 HG12 -0.10 -0.08 -0.52 -0.04 1.49 0.75 3kznA1 ILE 41 HG13 -0.03 0.06 -0.40 -0.04 1.21 0.80 3kznA1 ILE 41 HG23 0.05 -0.02 -0.11 -0.04 0.93 0.81 3kznA1 ILE 41 HD13 -0.07 -0.01 -0.22 -0.04 0.88 0.54 3kznA1 ALA 42 H 0.01 0.70 0.36 -0.55 8.40 8.92 3kznA1 ALA 42 HA 0.01 0.17 0.98 -0.75 4.34 4.74 3kznA1 ALA 42 HB3 0.03 0.00 0.13 -0.04 1.41 1.54 3kznA1 LEU 43 H -0.06 0.74 0.27 -0.55 8.37 8.78 3kznA1 LEU 43 HA -0.40 0.04 0.76 -0.75 4.35 4.00 3kznA1 LEU 43 HB2 0.04 -0.05 0.20 -0.04 1.64 1.79 3kznA1 LEU 43 HB3 -0.38 -0.03 -0.02 -0.04 1.64 1.17 3kznA1 LEU 43 HG -0.05 0.06 -0.17 -0.04 1.64 1.43 3kznA1 LEU 43 HD13 0.15 -0.01 -0.12 -0.04 0.93 0.92 3kznA1 LEU 43 HD23 -0.39 0.01 -0.20 -0.04 0.89 0.26 3kznA1 VAL 44 H -0.38 0.75 0.23 -0.55 8.24 8.28 3kznA1 VAL 44 HA -0.19 0.16 0.86 -0.75 4.13 4.21 3kznA1 VAL 44 HB -0.29 0.00 0.29 -0.04 2.12 2.09 3kznA1 VAL 44 HG13 -0.16 -0.03 -0.14 -0.04 0.97 0.60 3kznA1 VAL 44 HG23 -0.12 0.04 -0.09 -0.04 0.95 0.74 3kznA1 PHE 45 H -0.01 0.83 0.36 -0.55 8.34 8.96 3kznA1 PHE 45 HA 0.00 0.09 0.98 -0.75 4.62 4.94 3kznA1 PHE 45 HB2 -0.07 0.06 0.19 -0.04 3.15 3.29 3kznA1 PHE 45 HB3 -0.04 0.03 -0.18 -0.04 3.06 2.84 3kznA1 PHE 45 HD2 -0.03 0.19 0.03 -0.04 7.28 7.43 3kznA1 PHE 45 HE2 -0.00 -0.01 -0.05 -0.04 7.38 7.28 3kznA1 PHE 45 HZ 0.02 0.00 -0.26 -0.04 7.32 7.04 3kznA1 PHE 46 H 0.32 0.72 0.40 -0.55 8.34 9.23 3kznA1 PHE 46 HA 0.09 -0.01 0.67 -0.75 4.62 4.61 3kznA1 PHE 46 HB2 0.08 0.14 0.36 -0.04 3.15 3.69 3kznA1 PHE 46 HB3 0.08 -0.04 0.15 -0.04 3.06 3.20 3kznA1 PHE 46 HD2 0.08 0.09 0.00 -0.04 7.28 7.41 3kznA1 PHE 46 HE2 0.24 0.01 -0.06 -0.04 7.38 7.52 3kznA1 PHE 46 HZ 0.52 0.02 -0.07 -0.04 7.32 7.74 3kznA1 ASN 47 H 0.22 0.24 -0.00 -0.55 8.53 8.44 3kznA1 ASN 47 HA 0.01 0.19 0.69 -0.75 4.76 4.89 3kznA1 ASN 47 HB2 -0.08 -0.05 -0.00 -0.04 2.88 2.71 3kznA1 ASN 47 HB3 -0.32 0.09 0.03 -0.04 2.79 2.56 3kznA1 ASN 47 HD21 0.08 0.03 0.01 -0.04 7.03 7.10 3kznA1 ASN 47 HD22 -0.13 0.06 0.06 -0.04 7.74 7.68 3kznA1 PRO 48 HA -0.21 0.08 0.50 -0.51 4.44 4.30 3kznA1 PRO 48 HB2 -0.12 -0.00 -0.04 -0.04 2.28 2.07 3kznA1 PRO 48 HB3 -0.16 0.03 0.03 -0.04 2.02 1.88 3kznA1 PRO 48 HG2 -0.07 0.06 0.03 -0.04 2.03 2.02 3kznA1 PRO 48 HG3 -0.06 0.07 -0.03 -0.04 2.03 1.97 3kznA1 PRO 48 HD2 -0.09 0.10 0.17 -0.04 3.68 3.81 3kznA1 PRO 48 HD3 -0.03 0.18 0.16 -0.04 3.65 3.91 3kznA1 SER 49 H -0.44 0.21 0.05 -0.55 8.46 7.73 3kznA1 SER 49 HA -0.06 0.12 0.58 -0.75 4.49 4.37 3kznA1 SER 49 HB2 0.08 0.23 -0.05 -0.04 3.95 4.16 3kznA1 SER 49 HB3 0.12 0.01 0.08 -0.04 3.93 4.10 3kznA1 MET 50 H -0.07 0.24 0.11 -0.55 8.47 8.21 3kznA1 MET 50 HA -0.11 0.12 0.49 -0.75 4.52 4.27 3kznA1 MET 50 HB2 -0.03 0.00 0.13 -0.04 2.15 2.20 3kznA1 MET 50 HB3 -0.04 0.08 0.04 -0.04 2.03 2.06 3kznA1 MET 50 HG2 -0.09 0.03 0.02 -0.04 2.63 2.55 3kznA1 MET 50 HG3 -0.07 -0.03 0.05 -0.04 2.56 2.47 3kznA1 MET 50 HE3 -0.03 0.00 0.01 -0.04 2.10 2.04 3kznA1 ARG 51 H 0.01 0.11 -0.06 -0.55 8.46 7.98 3kznA1 ARG 51 HA 0.02 0.13 0.40 -0.75 4.34 4.14 3kznA1 ARG 51 HB2 0.04 0.10 0.04 -0.04 1.90 2.04 3kznA1 ARG 51 HB3 0.04 0.01 0.08 -0.04 1.80 1.88 3kznA1 ARG 51 HG2 0.09 -0.17 0.01 -0.04 1.67 1.56 3kznA1 ARG 51 HG3 0.12 0.05 -0.23 -0.04 1.67 1.56 3kznA1 ARG 51 HD2 0.12 0.05 -0.04 -0.04 3.22 3.32 3kznA1 ARG 51 HD3 0.07 0.07 -0.02 -0.04 3.22 3.29 3kznA1 THR 52 H 0.11 0.04 -0.32 -0.55 8.28 7.56 3kznA1 THR 52 HA 0.24 0.11 0.47 -0.75 4.39 4.46 3kznA1 THR 52 HB 0.36 0.04 0.06 -0.04 4.32 4.74 3kznA1 THR 52 HG23 0.49 0.02 -0.09 -0.04 1.22 1.60 3kznA1 ARG 53 H 0.03 0.47 -0.08 -0.55 8.46 8.32 3kznA1 ARG 53 HA 0.34 0.03 0.40 -0.75 4.34 4.35 3kznA1 ARG 53 HB2 -0.43 -0.00 0.13 -0.04 1.90 1.55 3kznA1 ARG 53 HB3 -0.11 0.05 0.16 -0.04 1.80 1.86 3kznA1 ARG 53 HG2 0.05 -0.03 -0.02 -0.04 1.67 1.63 3kznA1 ARG 53 HG3 -0.07 -0.01 0.00 -0.04 1.67 1.54 3kznA1 ARG 53 HD2 -0.11 -0.03 -0.03 -0.04 3.22 3.01 3kznA1 ARG 53 HD3 -0.04 0.03 -0.15 -0.04 3.22 3.01 3kznA1 THR 54 H 0.03 0.54 -0.15 -0.55 8.28 8.15 3kznA1 THR 54 HA 0.01 0.03 0.35 -0.75 4.39 4.03 3kznA1 THR 54 HB 0.01 0.02 0.14 -0.04 4.32 4.45 3kznA1 THR 54 HG23 -0.01 -0.00 -0.10 -0.04 1.22 1.06 3kznA1 SER 55 H 0.05 0.51 -0.14 -0.55 8.46 8.33 3kznA1 SER 55 HA -0.05 0.05 0.40 -0.75 4.49 4.14 3kznA1 SER 55 HB2 -0.17 -0.02 -0.14 -0.04 3.95 3.58 3kznA1 SER 55 HB3 -0.06 0.01 0.07 -0.04 3.93 3.91 3kznA1 PHE 56 H 0.22 0.53 -0.13 -0.55 8.34 8.41 3kznA1 PHE 56 HA -0.00 0.06 0.39 -0.75 4.62 4.32 3kznA1 PHE 56 HB2 0.08 0.19 0.12 -0.04 3.15 3.51 3kznA1 PHE 56 HB3 0.03 -0.03 -0.13 -0.04 3.06 2.89 3kznA1 PHE 56 HD2 0.05 0.08 -0.04 -0.04 7.28 7.32 3kznA1 PHE 56 HE2 0.03 -0.00 -0.08 -0.04 7.38 7.29 3kznA1 PHE 56 HZ 0.03 -0.02 -0.11 -0.04 7.32 7.18 3kznA1 GLU 57 H 0.16 0.59 -0.13 -0.55 8.60 8.68 3kznA1 GLU 57 HA 0.05 -0.04 0.38 -0.75 4.29 3.92 3kznA1 GLU 57 HB2 0.05 -0.01 0.12 -0.04 2.09 2.21 3kznA1 GLU 57 HB3 0.03 0.09 0.15 -0.04 1.99 2.22 3kznA1 GLU 57 HG2 -0.04 0.01 -0.16 -0.04 2.34 2.10 3kznA1 GLU 57 HG3 -0.07 -0.04 0.07 -0.04 2.34 2.26 3kznA1 LEU 58 H 0.04 0.58 -0.16 -0.55 8.37 8.28 3kznA1 LEU 58 HA 0.13 0.02 0.47 -0.75 4.35 4.21 3kznA1 LEU 58 HB2 0.00 0.11 0.13 -0.04 1.64 1.84 3kznA1 LEU 58 HB3 0.06 -0.03 -0.00 -0.04 1.64 1.63 3kznA1 LEU 58 HG 0.00 0.07 0.09 -0.04 1.64 1.76 3kznA1 LEU 58 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.83 3kznA1 LEU 58 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 3kznA1 GLY 59 H -0.01 0.51 -0.22 -0.55 8.43 8.16 3kznA1 GLY 59 HA2 -0.10 0.03 0.37 -0.51 4.01 3.81 3kznA1 GLY 59 HA3 -0.10 0.05 0.27 -0.51 4.01 3.72 3kznA1 ALA 60 H 0.05 0.54 -0.28 -0.55 8.40 8.17 3kznA1 ALA 60 HA 0.02 0.03 0.27 -0.75 4.34 3.91 3kznA1 ALA 60 HB3 0.06 -0.00 -0.17 -0.04 1.41 1.25 3kznA1 PHE 61 H 0.17 0.44 -0.15 -0.55 8.34 8.25 3kznA1 PHE 61 HA 0.02 0.24 0.41 -0.75 4.62 4.53 3kznA1 PHE 61 HB2 -0.01 -0.03 0.15 -0.04 3.15 3.21 3kznA1 PHE 61 HB3 -0.02 0.06 0.23 -0.04 3.06 3.29 3kznA1 PHE 61 HD2 0.01 0.04 0.02 -0.04 7.28 7.31 3kznA1 PHE 61 HE2 0.01 -0.03 -0.02 -0.04 7.38 7.31 3kznA1 PHE 61 HZ 0.01 -0.04 -0.02 -0.04 7.32 7.24 3kznA1 GLN 62 H 0.00 0.69 -0.12 -0.55 8.47 8.50 3kznA1 GLN 62 HA -0.45 -0.02 0.44 -0.75 4.36 3.58 3kznA1 GLN 62 HB2 -0.10 0.08 0.10 -0.04 2.15 2.18 3kznA1 GLN 62 HB3 -0.10 0.11 0.07 -0.04 2.02 2.06 3kznA1 GLN 62 HG2 0.00 -0.10 0.00 -0.04 2.40 2.26 3kznA1 GLN 62 HG3 0.12 0.16 0.09 -0.04 2.39 2.72 3kznA1 GLN 62 HE21 0.03 -0.05 -0.06 -0.04 6.97 6.86 3kznA1 GLN 62 HE22 0.10 -0.04 -0.04 -0.04 7.69 7.67 3kznA1 LEU 63 H -0.11 0.36 -0.48 -0.55 8.37 7.58 3kznA1 LEU 63 HA -0.08 0.11 0.76 -0.75 4.35 4.39 3kznA1 LEU 63 HB2 -0.08 0.10 0.00 -0.04 1.64 1.62 3kznA1 LEU 63 HB3 -0.05 -0.30 0.03 -0.04 1.64 1.28 3kznA1 LEU 63 HG -0.25 0.20 -0.06 -0.04 1.64 1.48 3kznA1 LEU 63 HD13 -0.43 -0.04 -0.08 -0.04 0.93 0.34 3kznA1 LEU 63 HD23 -0.21 -0.00 -0.16 -0.04 0.89 0.47 3kznA1 GLY 64 H -0.16 0.47 -0.28 -0.55 8.43 7.92 3kznA1 GLY 64 HA2 -0.07 0.02 0.35 -0.51 4.01 3.80 3kznA1 GLY 64 HA3 -0.03 -0.02 0.51 -0.51 4.01 3.96 3kznA1 GLY 65 H 0.01 0.49 -0.17 -0.55 8.43 8.22 3kznA1 GLY 65 HA2 0.07 0.18 0.89 -0.51 4.01 4.64 3kznA1 GLY 65 HA3 0.06 -0.07 0.25 -0.51 4.01 3.74 3kznA1 HIS 66 H 0.14 0.45 0.30 -0.55 8.41 8.75 3kznA1 HIS 66 HA 0.09 0.09 0.74 -0.75 4.63 4.80 3kznA1 HIS 66 HB2 0.06 0.08 -0.22 -0.04 3.26 3.14 3kznA1 HIS 66 HB3 0.05 0.01 -0.00 -0.04 3.20 3.20 3kznA1 HIS 66 HD2 0.03 -0.09 -0.40 -0.04 6.97 6.47 3kznA1 HIS 66 HE1 0.01 -0.05 0.02 -0.04 7.75 7.68 3kznA1 ALA 67 H -0.42 0.20 0.17 -0.55 8.40 7.81 3kznA1 ALA 67 HA -0.02 0.25 1.05 -0.75 4.34 4.86 3kznA1 ALA 67 HB3 -0.02 -0.01 -0.01 -0.04 1.41 1.33 3kznA1 VAL 68 H 0.02 0.68 0.40 -0.55 8.24 8.79 3kznA1 VAL 68 HA 0.06 0.15 0.86 -0.75 4.13 4.44 3kznA1 VAL 68 HB 0.06 -0.05 0.17 -0.04 2.12 2.26 3kznA1 VAL 68 HG13 0.05 -0.00 -0.16 -0.04 0.97 0.82 3kznA1 VAL 68 HG23 0.16 0.03 -0.13 -0.04 0.95 0.97 3kznA1 VAL 69 H 0.03 0.21 0.13 -0.55 8.24 8.06 3kznA1 VAL 69 HA 0.11 0.15 0.87 -0.75 4.13 4.50 3kznA1 VAL 69 HB 0.03 0.00 0.16 -0.04 2.12 2.27 3kznA1 VAL 69 HG13 0.13 -0.01 -0.12 -0.04 0.97 0.92 3kznA1 VAL 69 HG23 0.06 0.01 -0.04 -0.04 0.95 0.94 3kznA1 LEU 70 H 0.07 0.74 0.39 -0.55 8.37 9.02 3kznA1 LEU 70 HA 0.01 0.16 0.91 -0.75 4.35 4.68 3kznA1 LEU 70 HB2 -0.04 -0.03 0.02 -0.04 1.64 1.55 3kznA1 LEU 70 HB3 -0.03 -0.03 -0.04 -0.04 1.64 1.50 3kznA1 LEU 70 HG 0.02 0.03 -0.34 -0.04 1.64 1.31 3kznA1 LEU 70 HD13 0.04 0.00 -0.10 -0.04 0.93 0.83 3kznA1 LEU 70 HD23 0.02 0.06 -0.18 -0.04 0.89 0.75 3kznA1 GLN 71 H -0.03 0.20 0.02 -0.55 8.47 8.12 3kznA1 GLN 71 HA -0.03 0.37 0.95 -0.75 4.36 4.90 3kznA1 GLN 71 HB2 -0.04 -0.01 0.15 -0.04 2.15 2.21 3kznA1 GLN 71 HB3 -0.03 0.00 0.09 -0.04 2.02 2.05 3kznA1 GLN 71 HG2 0.06 0.07 -0.16 -0.04 2.40 2.34 3kznA1 GLN 71 HG3 0.02 -0.04 -0.48 -0.04 2.39 1.86 3kznA1 GLN 71 HE21 -0.07 0.00 -0.06 -0.04 6.97 6.80 3kznA1 GLN 71 HE22 -0.04 0.05 -0.12 -0.04 7.69 7.54 3kznA1 PRO 72 HA -0.11 0.06 0.30 -0.51 4.44 4.19 3kznA1 PRO 72 HB2 -0.58 0.01 -0.02 -0.04 2.28 1.65 3kznA1 PRO 72 HB3 -0.16 0.05 -0.02 -0.04 2.02 1.85 3kznA1 PRO 72 HG2 -1.08 0.02 -0.13 -0.04 2.03 0.81 3kznA1 PRO 72 HG3 -0.25 0.06 -0.07 -0.04 2.03 1.73 3kznA1 PRO 72 HD2 -0.43 0.33 -0.15 -0.04 3.68 3.38 3kznA1 PRO 72 HD3 -0.21 0.11 -0.42 -0.04 3.65 3.09 3kznA1 GLY 73 H -0.08 0.17 -0.22 -0.55 8.43 7.75 3kznA1 GLY 73 HA2 0.05 0.09 0.46 -0.51 4.01 4.10 3kznA1 GLY 73 HA3 0.03 0.04 0.32 -0.51 4.01 3.89 3kznA1 LYS 74 H -0.05 0.38 -0.15 -0.55 8.42 8.05 3kznA1 LYS 74 HA -0.05 0.24 1.01 -0.75 4.32 4.77 3kznA1 LYS 74 HB2 -0.05 0.02 0.05 -0.04 1.87 1.85 3kznA1 LYS 74 HB3 -0.05 -0.01 0.08 -0.04 1.79 1.77 3kznA1 LYS 74 HG2 -0.03 0.06 -0.11 -0.04 1.46 1.34 3kznA1 LYS 74 HG3 -0.03 -0.09 -0.19 -0.04 1.46 1.11 3kznA1 LYS 74 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.56 3kznA1 LYS 74 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.60 3kznA1 LYS 74 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.90 3kznA1 LYS 74 HE3 -0.03 0.00 -0.05 -0.04 2.99 2.87 3kznA1 ASP 75 H -0.09 0.32 0.10 -0.55 8.40 8.18 3kznA1 ASP 75 HA -0.14 0.24 0.98 -0.75 4.63 4.96 3kznA1 ASP 75 HB2 -0.08 -0.08 -0.05 -0.04 2.71 2.45 3kznA1 ASP 75 HB3 -0.10 0.01 0.13 -0.04 2.70 2.70 3kznA1 ALA 76 H -0.16 0.37 -0.10 -0.55 8.40 7.96 3kznA1 ALA 76 HA -0.63 0.05 0.46 -0.75 4.34 3.47 3kznA1 ALA 76 HB3 -0.09 0.01 -0.05 -0.04 1.41 1.23 3kznA1 TRP 77 H -0.25 0.06 0.12 -0.55 7.97 7.34 3kznA1 TRP 77 HA 0.03 0.11 0.49 -0.75 4.62 4.50 3kznA1 TRP 77 HB2 0.02 -0.10 0.08 -0.04 3.23 3.19 3kznA1 TRP 77 HB3 0.03 0.15 0.18 -0.04 3.23 3.55 3kznA1 TRP 77 HD1 0.02 0.03 0.02 -0.04 7.22 7.25 3kznA1 TRP 77 HE1 0.01 -0.00 -0.01 -0.04 10.20 10.16 3kznA1 TRP 77 HE3 0.01 -0.05 0.04 -0.04 7.59 7.55 3kznA1 TRP 77 HZ2 0.01 -0.00 -0.00 -0.04 7.44 7.40 3kznA1 TRP 77 HZ3 0.01 -0.00 0.01 -0.04 7.13 7.10 3kznA1 TRP 77 HH2 0.01 0.00 0.00 -0.04 7.19 7.17 3kznA1 PRO 78 HA 0.20 0.06 0.41 -0.51 4.44 4.60 3kznA1 PRO 78 HB2 0.15 -0.03 -0.10 -0.04 2.28 2.27 3kznA1 PRO 78 HB3 0.16 0.04 0.08 -0.04 2.02 2.26 3kznA1 PRO 78 HG2 0.14 0.03 -0.40 -0.04 2.03 1.77 3kznA1 PRO 78 HG3 0.13 -0.02 -0.09 -0.04 2.03 2.02 3kznA1 PRO 78 HD2 0.32 0.17 0.26 -0.04 3.68 4.39 3kznA1 PRO 78 HD3 0.19 0.15 0.19 -0.04 3.65 4.14 3kznA1 ILE 79 H 0.27 0.12 0.16 -0.55 8.25 8.24 3kznA1 ILE 79 HA 0.02 0.22 0.87 -0.75 4.18 4.53 3kznA1 ILE 79 HB 0.27 -0.07 0.05 -0.04 1.89 2.09 3kznA1 ILE 79 HG12 0.05 0.04 -0.10 -0.04 1.49 1.43 3kznA1 ILE 79 HG13 0.18 0.08 -0.11 -0.04 1.21 1.32 3kznA1 ILE 79 HG23 -0.57 0.01 -0.26 -0.04 0.93 0.06 3kznA1 ILE 79 HD13 0.24 -0.01 -0.08 -0.04 0.88 0.99 3kznA1 GLU 80 H -0.18 0.75 0.33 -0.55 8.60 8.95 3kznA1 GLU 80 HA 0.00 0.06 0.74 -0.75 4.29 4.33 3kznA1 GLU 80 HB2 -0.02 0.02 -0.08 -0.04 2.09 1.97 3kznA1 GLU 80 HB3 -0.14 -0.04 0.02 -0.04 1.99 1.80 3kznA1 GLU 80 HG2 0.07 0.03 -0.14 -0.04 2.34 2.25 3kznA1 GLU 80 HG3 -0.01 0.13 -0.24 -0.04 2.34 2.18 3kznA1 PHE 81 H 0.16 0.07 0.20 -0.55 8.34 8.23 3kznA1 PHE 81 HA -0.31 0.15 0.95 -0.75 4.62 4.65 3kznA1 PHE 81 HB2 -0.07 -0.03 0.03 -0.04 3.15 3.04 3kznA1 PHE 81 HB3 -0.07 0.04 -0.02 -0.04 3.06 2.97 3kznA1 PHE 81 HD2 -0.08 0.08 -0.06 -0.04 7.28 7.18 3kznA1 PHE 81 HE2 -0.04 0.07 -0.03 -0.04 7.38 7.34 3kznA1 PHE 81 HZ -0.05 0.03 -0.07 -0.04 7.32 7.19 3kznA1 ASN 82 H 0.09 -0.08 0.10 -0.55 8.53 8.09 3kznA1 ASN 82 HA 0.10 0.10 0.45 -0.75 4.76 4.66 3kznA1 ASN 82 HB2 0.07 -0.04 0.01 -0.04 2.88 2.87 3kznA1 ASN 82 HB3 0.06 0.12 0.05 -0.04 2.79 2.98 3kznA1 ASN 82 HD21 0.04 0.01 0.02 -0.04 7.03 7.06 3kznA1 ASN 82 HD22 0.05 0.01 0.01 -0.04 7.74 7.77 3kznA1 LEU 83 H 0.08 0.13 0.15 -0.55 8.37 8.19 3kznA1 LEU 83 HA 0.12 0.17 0.84 -0.75 4.35 4.73 3kznA1 LEU 83 HB2 0.05 0.01 0.03 -0.04 1.64 1.70 3kznA1 LEU 83 HB3 0.05 0.00 0.07 -0.04 1.64 1.73 3kznA1 LEU 83 HG 0.12 -0.04 -0.01 -0.04 1.64 1.67 3kznA1 LEU 83 HD13 0.07 0.01 -0.01 -0.04 0.93 0.96 3kznA1 LEU 83 HD23 0.23 0.03 -0.12 -0.04 0.89 1.00 3kznA1 GLY 84 H -0.01 0.15 0.13 -0.55 8.43 8.15 3kznA1 GLY 84 HA2 -0.01 0.05 0.31 -0.51 4.01 3.85 3kznA1 GLY 84 HA3 0.00 0.05 0.34 -0.51 4.01 3.90 3kznA1 THR 85 H 0.02 0.04 -0.33 -0.55 8.28 7.46 3kznA1 THR 85 HA 0.01 0.26 0.87 -0.75 4.39 4.78 3kznA1 THR 85 HB 0.02 -0.01 -0.04 -0.04 4.32 4.26 3kznA1 THR 85 HG23 0.04 0.00 -0.32 -0.04 1.22 0.90 3kznA1 VAL 86 H 0.01 0.20 0.08 -0.55 8.24 7.98 3kznA1 VAL 86 HA -0.01 0.16 0.70 -0.75 4.13 4.23 3kznA1 VAL 86 HB -0.00 -0.03 0.18 -0.04 2.12 2.22 3kznA1 VAL 86 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.81 3kznA1 VAL 86 HG23 -0.01 0.02 -0.04 -0.04 0.95 0.89 3kznA1 MET 87 H -0.01 0.24 -0.04 -0.55 8.47 8.12 3kznA1 MET 87 HA 0.01 0.01 0.48 -0.75 4.52 4.25 3kznA1 MET 87 HB2 -0.01 0.04 0.10 -0.04 2.15 2.24 3kznA1 MET 87 HB3 -0.01 0.18 0.04 -0.04 2.03 2.20 3kznA1 MET 87 HG2 0.03 -0.07 -0.17 -0.04 2.63 2.38 3kznA1 MET 87 HG3 0.03 0.02 -0.18 -0.04 2.56 2.39 3kznA1 MET 87 HE3 -0.00 0.03 -0.56 -0.04 2.10 1.53 3kznA1 ASP 88 H -0.00 0.48 -0.06 -0.55 8.40 8.27 3kznA1 ASP 88 HA -0.03 0.27 0.83 -0.75 4.63 4.94 3kznA1 ASP 88 HB2 -0.02 0.02 0.17 -0.04 2.71 2.84 3kznA1 ASP 88 HB3 -0.02 -0.02 -0.06 -0.04 2.70 2.56 3kznA1 GLY 89 H -0.01 0.01 -0.34 -0.55 8.43 7.55 3kznA1 GLY 89 HA2 0.00 0.25 0.84 -0.51 4.01 4.59 3kznA1 GLY 89 HA3 0.01 -0.12 0.35 -0.51 4.01 3.74 3kznA1 ASP 90 H 0.03 0.05 0.11 -0.55 8.40 8.04 3kznA1 ASP 90 HA 0.03 0.19 0.50 -0.75 4.63 4.59 3kznA1 ASP 90 HB2 0.06 -0.07 0.07 -0.04 2.71 2.73 3kznA1 ASP 90 HB3 0.08 0.04 0.05 -0.04 2.70 2.83 3kznA1 THR 91 H 0.04 -0.09 -0.14 -0.55 8.28 7.54 3kznA1 THR 91 HA 0.09 0.24 0.42 -0.75 4.39 4.39 3kznA1 THR 91 HB 0.02 0.00 -0.22 -0.04 4.32 4.09 3kznA1 THR 91 HG23 0.08 -0.04 -0.34 -0.04 1.22 0.88 3kznA1 GLU 92 H 0.10 0.45 0.20 -0.55 8.60 8.81 3kznA1 GLU 92 HA -0.11 0.23 0.80 -0.75 4.29 4.46 3kznA1 GLU 92 HB2 0.22 0.00 0.07 -0.04 2.09 2.34 3kznA1 GLU 92 HB3 -0.17 -0.02 0.01 -0.04 1.99 1.77 3kznA1 GLU 92 HG2 -0.26 0.12 -0.08 -0.04 2.34 2.08 3kznA1 GLU 92 HG3 -1.31 -0.06 0.03 -0.04 2.34 0.95 3kznA1 GLU 93 H 0.04 0.22 0.17 -0.55 8.60 8.48 3kznA1 GLU 93 HA 0.00 0.18 0.80 -0.75 4.29 4.52 3kznA1 GLU 93 HB2 0.07 0.10 -0.18 -0.04 2.09 2.05 3kznA1 GLU 93 HB3 0.06 -0.01 -0.03 -0.04 1.99 1.97 3kznA1 GLU 93 HG2 -0.04 0.04 -0.18 -0.04 2.34 2.12 3kznA1 GLU 93 HG3 -0.01 -0.06 0.09 -0.04 2.34 2.33 3kznA1 HIS 94 H 0.01 0.18 0.16 -0.55 8.41 8.23 3kznA1 HIS 94 HA -0.19 0.20 0.86 -0.75 4.63 4.73 3kznA1 HIS 94 HB2 -0.13 0.07 0.09 -0.04 3.26 3.25 3kznA1 HIS 94 HB3 -0.19 -0.09 0.12 -0.04 3.20 3.00 3kznA1 HIS 94 HD2 -0.09 -0.04 -0.07 -0.04 6.97 6.73 3kznA1 HIS 94 HE1 -0.20 0.07 -0.02 -0.04 7.75 7.55 3kznA1 ILE 95 H -1.04 0.70 0.30 -0.55 8.25 7.67 3kznA1 ILE 95 HA -0.49 0.03 0.34 -0.75 4.18 3.30 3kznA1 ILE 95 HB -1.31 0.01 0.04 -0.04 1.89 0.58 3kznA1 ILE 95 HG12 -0.33 -0.00 -0.14 -0.04 1.49 0.98 3kznA1 ILE 95 HG13 -0.38 0.06 -0.25 -0.04 1.21 0.60 3kznA1 ILE 95 HG23 -0.46 0.04 0.05 -0.04 0.93 0.52 3kznA1 ILE 95 HD13 -1.12 -0.02 -0.02 -0.04 0.88 -0.32 3kznA1 ALA 96 H 0.10 0.08 -0.26 -0.55 8.40 7.77 3kznA1 ALA 96 HA -0.84 0.15 0.38 -0.75 4.34 3.28 3kznA1 ALA 96 HB3 -0.61 0.02 0.04 -0.04 1.41 0.82 3kznA1 GLU 97 H -0.13 0.13 -0.20 -0.55 8.60 7.85 3kznA1 GLU 97 HA -0.08 0.12 0.48 -0.75 4.29 4.05 3kznA1 GLU 97 HB2 -0.06 0.01 0.15 -0.04 2.09 2.15 3kznA1 GLU 97 HB3 -0.04 0.04 -0.02 -0.04 1.99 1.92 3kznA1 GLU 97 HG2 -0.04 0.02 0.04 -0.04 2.34 2.32 3kznA1 GLU 97 HG3 -0.06 0.06 0.03 -0.04 2.34 2.33 3kznA1 VAL 98 H -0.14 0.31 -0.15 -0.55 8.24 7.71 3kznA1 VAL 98 HA -0.02 0.05 0.37 -0.75 4.13 3.78 3kznA1 VAL 98 HB -0.22 0.02 0.10 -0.04 2.12 1.98 3kznA1 VAL 98 HG13 0.11 -0.00 -0.17 -0.04 0.97 0.87 3kznA1 VAL 98 HG23 -0.05 0.03 -0.12 -0.04 0.95 0.76 3kznA1 ALA 99 H -0.17 0.64 -0.12 -0.55 8.40 8.21 3kznA1 ALA 99 HA 0.09 0.00 0.40 -0.75 4.34 4.08 3kznA1 ALA 99 HB3 -0.04 0.01 -0.06 -0.04 1.41 1.28 3kznA1 ARG 100 H -0.04 0.42 -0.17 -0.55 8.46 8.11 3kznA1 ARG 100 HA 0.01 0.15 0.47 -0.75 4.34 4.21 3kznA1 ARG 100 HB2 -0.05 -0.03 0.18 -0.04 1.90 1.97 3kznA1 ARG 100 HB3 -0.03 -0.05 0.01 -0.04 1.80 1.70 3kznA1 ARG 100 HG2 0.04 0.04 0.08 -0.04 1.67 1.79 3kznA1 ARG 100 HG3 0.04 0.07 0.12 -0.04 1.67 1.86 3kznA1 ARG 100 HD2 -0.05 -0.08 -0.11 -0.04 3.22 2.94 3kznA1 ARG 100 HD3 -0.01 -0.06 -0.01 -0.04 3.22 3.11 3kznA1 VAL 101 H -0.07 0.50 -0.18 -0.55 8.24 7.94 3kznA1 VAL 101 HA -0.21 0.07 0.47 -0.75 4.13 3.70 3kznA1 VAL 101 HB -0.08 0.07 0.14 -0.04 2.12 2.21 3kznA1 VAL 101 HG13 -0.31 -0.02 -0.13 -0.04 0.97 0.47 3kznA1 VAL 101 HG23 -0.07 0.00 0.04 -0.04 0.95 0.88 3kznA1 LEU 102 H -0.03 0.55 -0.05 -0.55 8.37 8.29 3kznA1 LEU 102 HA 0.02 -0.03 0.39 -0.75 4.35 3.98 3kznA1 LEU 102 HB2 0.11 0.13 0.15 -0.04 1.64 1.99 3kznA1 LEU 102 HB3 0.12 -0.03 -0.03 -0.04 1.64 1.65 3kznA1 LEU 102 HG 0.11 0.05 0.06 -0.04 1.64 1.82 3kznA1 LEU 102 HD13 0.21 -0.03 -0.06 -0.04 0.93 1.01 3kznA1 LEU 102 HD23 0.17 -0.02 0.00 -0.04 0.89 1.00 3kznA1 GLY 103 H -0.00 0.46 -0.44 -0.55 8.43 7.91 3kznA1 GLY 103 HA2 0.06 0.05 0.33 -0.51 4.01 3.94 3kznA1 GLY 103 HA3 0.03 0.06 0.30 -0.51 4.01 3.88 3kznA1 ARG 104 H -0.17 0.45 -0.48 -0.55 8.46 7.71 3kznA1 ARG 104 HA -0.01 0.11 0.69 -0.75 4.34 4.38 3kznA1 ARG 104 HB2 -0.35 0.09 0.11 -0.04 1.90 1.70 3kznA1 ARG 104 HB3 -0.06 -0.10 0.11 -0.04 1.80 1.72 3kznA1 ARG 104 HG2 -0.10 0.31 0.09 -0.04 1.67 1.93 3kznA1 ARG 104 HG3 -0.09 -0.14 0.03 -0.04 1.67 1.43 3kznA1 ARG 104 HD2 -0.01 -0.06 0.04 -0.04 3.22 3.15 3kznA1 ARG 104 HD3 -0.01 0.10 -0.07 -0.04 3.22 3.19 3kznA1 TYR 105 H -0.01 0.33 -0.21 -0.55 8.29 7.85 3kznA1 TYR 105 HA 0.03 0.14 0.90 -0.75 4.56 4.88 3kznA1 TYR 105 HB2 0.04 0.01 0.18 -0.04 3.06 3.26 3kznA1 TYR 105 HB3 0.04 -0.08 -0.03 -0.04 2.98 2.86 3kznA1 TYR 105 HD2 0.03 0.05 -0.14 -0.04 7.15 7.05 3kznA1 TYR 105 HE2 0.02 -0.05 -0.07 -0.04 6.85 6.71 3kznA1 VAL 106 H 0.16 0.58 0.21 -0.55 8.24 8.63 3kznA1 VAL 106 HA 0.11 0.18 0.88 -0.75 4.13 4.54 3kznA1 VAL 106 HB 0.08 -0.04 -0.04 -0.04 2.12 2.08 3kznA1 VAL 106 HG13 0.12 -0.03 -0.18 -0.04 0.97 0.84 3kznA1 VAL 106 HG23 0.09 0.03 -0.10 -0.04 0.95 0.93 3kznA1 ASP 107 H 0.08 0.35 0.30 -0.55 8.40 8.59 3kznA1 ASP 107 HA 0.07 0.21 0.76 -0.75 4.63 4.92 3kznA1 ASP 107 HB2 0.06 0.03 0.19 -0.04 2.71 2.95 3kznA1 ASP 107 HB3 0.06 0.01 0.14 -0.04 2.70 2.87 3kznA1 LEU 108 H 0.07 0.17 0.23 -0.55 8.37 8.29 3kznA1 LEU 108 HA 0.08 0.35 0.68 -0.75 4.35 4.71 3kznA1 LEU 108 HB2 0.05 -0.14 -0.01 -0.04 1.64 1.50 3kznA1 LEU 108 HB3 0.06 -0.06 -0.07 -0.04 1.64 1.54 3kznA1 LEU 108 HG 0.07 -0.01 -0.52 -0.04 1.64 1.14 3kznA1 LEU 108 HD13 0.08 -0.01 -0.16 -0.04 0.93 0.80 3kznA1 LEU 108 HD23 0.10 0.04 -0.07 -0.04 0.89 0.92 3kznA1 ILE 109 H 0.06 0.68 0.23 -0.55 8.25 8.67 3kznA1 ILE 109 HA -0.04 0.12 1.08 -0.75 4.18 4.60 3kznA1 ILE 109 HB 0.06 0.02 0.05 -0.04 1.89 1.99 3kznA1 ILE 109 HG12 0.08 -0.02 -0.11 -0.04 1.49 1.40 3kznA1 ILE 109 HG13 0.09 0.03 -0.53 -0.04 1.21 0.77 3kznA1 ILE 109 HG23 -0.12 -0.03 -0.14 -0.04 0.93 0.60 3kznA1 ILE 109 HD13 0.21 0.00 -0.12 -0.04 0.88 0.93 3kznA1 GLY 110 H -0.21 0.78 0.38 -0.55 8.43 8.84 3kznA1 GLY 110 HA2 -0.20 0.19 0.98 -0.51 4.01 4.47 3kznA1 GLY 110 HA3 -0.43 -0.04 0.35 -0.51 4.01 3.38 3kznA1 VAL 111 H -0.20 0.61 0.39 -0.55 8.24 8.50 3kznA1 VAL 111 HA -0.28 0.34 1.11 -0.75 4.13 4.54 3kznA1 VAL 111 HB -0.17 -0.06 0.07 -0.04 2.12 1.92 3kznA1 VAL 111 HG13 -0.07 -0.03 -0.25 -0.04 0.97 0.58 3kznA1 VAL 111 HG23 -0.77 0.03 -0.27 -0.04 0.95 -0.10 3kznA1 ARG 112 H -0.06 0.67 0.33 -0.55 8.46 8.85 3kznA1 ARG 112 HA 0.04 0.20 0.79 -0.75 4.34 4.61 3kznA1 ARG 112 HB2 -0.01 -0.01 -0.05 -0.04 1.90 1.79 3kznA1 ARG 112 HB3 0.11 -0.07 0.25 -0.04 1.80 2.04 3kznA1 ARG 112 HG2 0.29 -0.13 -0.14 -0.04 1.67 1.64 3kznA1 ARG 112 HG3 0.23 0.17 0.02 -0.04 1.67 2.05 3kznA1 ARG 112 HD2 0.36 -0.04 -0.00 -0.04 3.22 3.50 3kznA1 ARG 112 HD3 0.39 0.27 -0.01 -0.04 3.22 3.83 3kznA1 ALA 113 H 0.12 0.50 0.19 -0.55 8.40 8.67 3kznA1 ALA 113 HA 0.23 0.04 0.72 -0.75 4.34 4.58 3kznA1 ALA 113 HB3 -0.13 0.00 -0.04 -0.04 1.41 1.20 3kznA1 PHE 114 H 0.39 0.14 0.08 -0.55 8.34 8.40 3kznA1 PHE 114 HA 0.02 0.16 0.65 -0.75 4.62 4.70 3kznA1 PHE 114 HB2 0.12 -0.01 0.12 -0.04 3.15 3.34 3kznA1 PHE 114 HB3 0.15 0.13 0.08 -0.04 3.06 3.38 3kznA1 PHE 114 HD2 0.16 -0.07 -0.07 -0.04 7.28 7.26 3kznA1 PHE 114 HE2 0.06 0.02 -0.01 -0.04 7.38 7.41 3kznA1 PHE 114 HZ 0.07 0.01 -0.01 -0.04 7.32 7.35 3kznA1 PRO 115 HA -0.02 0.06 0.52 -0.51 4.44 4.48 3kznA1 PRO 115 HB2 -0.09 -0.16 0.09 -0.04 2.28 2.07 3kznA1 PRO 115 HB3 0.09 0.03 0.15 -0.04 2.02 2.25 3kznA1 PRO 115 HG2 -0.84 0.07 0.07 -0.04 2.03 1.29 3kznA1 PRO 115 HG3 -0.05 -0.04 0.13 -0.04 2.03 2.04 3kznA1 PRO 115 HD2 -0.22 0.11 0.28 -0.04 3.68 3.81 3kznA1 PRO 115 HD3 -0.13 0.21 0.15 -0.04 3.65 3.85 3kznA1 LYS 116 H 0.07 0.02 0.20 -0.55 8.42 8.15 3kznA1 LYS 116 HA 0.24 0.32 0.75 -0.75 4.32 4.88 3kznA1 LYS 116 HB2 0.13 -0.16 0.11 -0.04 1.87 1.91 3kznA1 LYS 116 HB3 0.16 0.09 0.14 -0.04 1.79 2.13 3kznA1 LYS 116 HG2 0.10 0.14 -0.02 -0.04 1.46 1.63 3kznA1 LYS 116 HG3 0.05 -0.05 0.01 -0.04 1.46 1.42 3kznA1 LYS 116 HD2 0.05 -0.07 0.02 -0.04 1.69 1.65 3kznA1 LYS 116 HD3 0.08 0.05 0.03 -0.04 1.68 1.80 3kznA1 LYS 116 HE2 0.01 0.05 -0.01 -0.04 2.99 3.00 3kznA1 LYS 116 HE3 -0.02 -0.04 0.00 -0.04 2.99 2.89 3kznA1 PHE 117 H 0.10 -0.05 -0.11 -0.55 8.34 7.73 3kznA1 PHE 117 HA 0.28 -0.05 0.20 -0.75 4.62 4.30 3kznA1 PHE 117 HB2 0.10 0.28 -0.05 -0.04 3.15 3.45 3kznA1 PHE 117 HB3 0.12 -0.02 0.15 -0.04 3.06 3.28 3kznA1 PHE 117 HD2 -0.17 0.04 -0.30 -0.04 7.28 6.81 3kznA1 PHE 117 HE2 0.09 0.04 -0.30 -0.04 7.38 7.17 3kznA1 PHE 117 HZ 0.13 -0.12 -0.02 -0.04 7.32 7.26 3kznA1 VAL 118 H 0.34 -0.08 -0.28 -0.55 8.24 7.67 3kznA1 VAL 118 HA 0.25 0.20 0.90 -0.75 4.13 4.73 3kznA1 VAL 118 HB 0.17 -0.10 0.03 -0.04 2.12 2.19 3kznA1 VAL 118 HG13 0.11 0.02 -0.03 -0.04 0.97 1.03 3kznA1 VAL 118 HG23 0.19 0.07 -0.06 -0.04 0.95 1.10 3kznA1 ASP 119 H 0.32 -0.04 -0.01 -0.55 8.40 8.13 3kznA1 ASP 119 HA 0.20 0.29 0.68 -0.75 4.63 5.05 3kznA1 ASP 119 HB2 0.09 0.19 -0.23 -0.04 2.71 2.72 3kznA1 ASP 119 HB3 0.07 -0.10 0.13 -0.04 2.70 2.76 3kznA1 TRP 120 H 0.17 0.38 0.08 -0.55 7.97 8.06 3kznA1 TRP 120 HA -0.41 -0.04 0.49 -0.75 4.62 3.90 3kznA1 TRP 120 HB2 -1.39 0.09 0.13 -0.04 3.23 2.02 3kznA1 TRP 120 HB3 -0.39 0.12 0.09 -0.04 3.23 3.01 3kznA1 TRP 120 HD1 -0.23 0.08 -0.06 -0.04 7.22 6.97 3kznA1 TRP 120 HE1 -0.17 -0.03 0.04 -0.04 10.20 10.00 3kznA1 TRP 120 HE3 -0.66 -0.08 0.06 -0.04 7.59 6.87 3kznA1 TRP 120 HZ2 -0.02 0.01 0.07 -0.04 7.44 7.45 3kznA1 TRP 120 HZ3 -0.13 -0.01 0.04 -0.04 7.13 6.98 3kznA1 TRP 120 HH2 -0.10 0.03 0.07 -0.04 7.19 7.15 3kznA1 SER 121 H -0.03 0.15 -0.19 -0.55 8.46 7.84 3kznA1 SER 121 HA -0.28 0.11 0.38 -0.75 4.49 3.94 3kznA1 SER 121 HB2 -0.11 0.08 0.05 -0.04 3.95 3.94 3kznA1 SER 121 HB3 -0.06 0.03 0.07 -0.04 3.93 3.93 3kznA1 LYS 122 H -0.11 0.16 -0.41 -0.55 8.42 7.50 3kznA1 LYS 122 HA -0.14 0.21 0.69 -0.75 4.32 4.32 3kznA1 LYS 122 HB2 -0.03 0.04 0.17 -0.04 1.87 2.00 3kznA1 LYS 122 HB3 -0.06 -0.00 0.02 -0.04 1.79 1.70 3kznA1 LYS 122 HG2 -0.05 0.07 -0.04 -0.04 1.46 1.40 3kznA1 LYS 122 HG3 -0.04 -0.06 -0.07 -0.04 1.46 1.25 3kznA1 LYS 122 HD2 0.01 -0.03 0.01 -0.04 1.69 1.63 3kznA1 LYS 122 HD3 -0.01 0.00 -0.00 -0.04 1.68 1.63 3kznA1 LYS 122 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 3kznA1 LYS 122 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 3kznA1 ASP 123 H -0.16 0.40 0.17 -0.55 8.40 8.26 3kznA1 ASP 123 HA -0.18 0.04 0.45 -0.75 4.63 4.19 3kznA1 ASP 123 HB2 -0.12 0.05 0.19 -0.04 2.71 2.79 3kznA1 ASP 123 HB3 -0.06 0.02 0.12 -0.04 2.70 2.74 3kznA1 ARG 124 H -1.04 0.70 -0.13 -0.55 8.46 7.44 3kznA1 ARG 124 HA -0.98 -0.01 0.39 -0.75 4.34 2.99 3kznA1 ARG 124 HB2 -0.81 -0.07 0.13 -0.04 1.90 1.12 3kznA1 ARG 124 HB3 -2.46 -0.02 0.14 -0.04 1.80 -0.58 3kznA1 ARG 124 HG2 -0.63 0.13 -0.01 -0.04 1.67 1.12 3kznA1 ARG 124 HG3 -0.45 0.02 -0.23 -0.04 1.67 0.97 3kznA1 ARG 124 HD2 -0.76 -0.06 -0.10 -0.04 3.22 2.26 3kznA1 ARG 124 HD3 -0.32 0.02 -0.02 -0.04 3.22 2.86 3kznA1 GLU 125 H -0.35 0.34 -0.65 -0.55 8.60 7.38 3kznA1 GLU 125 HA -0.20 0.15 0.56 -0.75 4.29 4.04 3kznA1 GLU 125 HB2 -0.18 0.15 0.12 -0.04 2.09 2.14 3kznA1 GLU 125 HB3 -0.12 -0.04 0.05 -0.04 1.99 1.84 3kznA1 GLU 125 HG2 -0.20 0.11 0.03 -0.04 2.34 2.24 3kznA1 GLU 125 HG3 -0.12 -0.02 0.05 -0.04 2.34 2.21 3kznA1 ASP 126 H -0.24 0.43 -0.23 -0.55 8.40 7.81 3kznA1 ASP 126 HA -0.14 -0.02 0.32 -0.75 4.63 4.04 3kznA1 ASP 126 HB2 -0.09 0.11 -0.35 -0.04 2.71 2.33 3kznA1 ASP 126 HB3 -0.06 0.11 0.13 -0.04 2.70 2.84 3kznA1 GLN 127 H -0.16 0.12 -0.21 -0.55 8.47 7.68 3kznA1 GLN 127 HA -0.06 0.18 0.24 -0.75 4.36 3.96 3kznA1 GLN 127 HB2 -0.11 0.07 0.02 -0.04 2.15 2.08 3kznA1 GLN 127 HB3 -0.22 -0.07 0.04 -0.04 2.02 1.73 3kznA1 GLN 127 HG2 -0.10 -0.01 -0.30 -0.04 2.40 1.95 3kznA1 GLN 127 HG3 0.00 0.08 -0.04 -0.04 2.39 2.39 3kznA1 GLN 127 HE21 0.04 -0.06 -0.13 -0.04 6.97 6.78 3kznA1 GLN 127 HE22 0.06 0.11 -0.15 -0.04 7.69 7.66 3kznA1 VAL 128 H -0.29 0.07 -0.14 -0.55 8.24 7.33 3kznA1 VAL 128 HA -0.38 0.11 0.39 -0.75 4.13 3.49 3kznA1 VAL 128 HB -0.28 -0.05 0.05 -0.04 2.12 1.80 3kznA1 VAL 128 HG13 -0.31 0.03 -0.15 -0.04 0.97 0.50 3kznA1 VAL 128 HG23 -0.95 0.01 -0.00 -0.04 0.95 -0.04 3kznA1 LEU 129 H -0.06 0.05 -0.15 -0.55 8.37 7.66 3kznA1 LEU 129 HA 0.11 0.08 0.34 -0.75 4.35 4.13 3kznA1 LEU 129 HB2 -0.02 -0.07 0.08 -0.04 1.64 1.59 3kznA1 LEU 129 HB3 -0.02 0.07 0.11 -0.04 1.64 1.77 3kznA1 LEU 129 HG 0.00 0.07 -0.21 -0.04 1.64 1.47 3kznA1 LEU 129 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.82 3kznA1 LEU 129 HD23 -0.00 -0.02 0.04 -0.04 0.89 0.86 3kznA1 LYS 130 H -0.00 0.61 -0.07 -0.55 8.42 8.40 3kznA1 LYS 130 HA -0.00 0.04 0.40 -0.75 4.32 4.00 3kznA1 LYS 130 HB2 -0.01 0.05 0.05 -0.04 1.87 1.91 3kznA1 LYS 130 HB3 -0.01 -0.00 -0.02 -0.04 1.79 1.72 3kznA1 LYS 130 HG2 -0.01 -0.05 0.01 -0.04 1.46 1.37 3kznA1 LYS 130 HG3 -0.02 0.01 0.07 -0.04 1.46 1.48 3kznA1 LYS 130 HD2 -0.04 0.18 -0.01 -0.04 1.69 1.77 3kznA1 LYS 130 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.56 3kznA1 LYS 130 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 3kznA1 LYS 130 HE3 -0.02 -0.07 -0.07 -0.04 2.99 2.79 3kznA1 SER 131 H 0.11 0.44 -0.31 -0.55 8.46 8.15 3kznA1 SER 131 HA 0.08 0.05 0.48 -0.75 4.49 4.35 3kznA1 SER 131 HB2 0.33 0.09 0.18 -0.04 3.95 4.51 3kznA1 SER 131 HB3 0.22 -0.10 0.01 -0.04 3.93 4.02 3kznA1 PHE 132 H 0.32 0.43 -0.09 -0.55 8.34 8.45 3kznA1 PHE 132 HA 0.13 0.01 0.42 -0.75 4.62 4.42 3kznA1 PHE 132 HB2 0.05 0.05 0.15 -0.04 3.15 3.36 3kznA1 PHE 132 HB3 0.05 0.05 -0.08 -0.04 3.06 3.04 3kznA1 PHE 132 HD2 0.12 0.15 -0.05 -0.04 7.28 7.46 3kznA1 PHE 132 HE2 0.26 -0.02 -0.10 -0.04 7.38 7.48 3kznA1 PHE 132 HZ 0.30 -0.03 -0.09 -0.04 7.32 7.46 3kznA1 ALA 133 H 0.08 0.44 -0.17 -0.55 8.40 8.19 3kznA1 ALA 133 HA -0.31 0.07 0.32 -0.75 4.34 3.67 3kznA1 ALA 133 HB3 -0.23 -0.01 0.04 -0.04 1.41 1.17 3kznA1 LYS 134 H -0.05 0.26 -0.39 -0.55 8.42 7.68 3kznA1 LYS 134 HA -0.11 0.07 0.48 -0.75 4.32 4.01 3kznA1 LYS 134 HB2 -0.18 -0.02 0.10 -0.04 1.87 1.73 3kznA1 LYS 134 HB3 -0.33 0.01 0.20 -0.04 1.79 1.62 3kznA1 LYS 134 HG2 -0.96 0.03 -0.30 -0.04 1.46 0.18 3kznA1 LYS 134 HG3 -0.31 -0.01 0.00 -0.04 1.46 1.11 3kznA1 LYS 134 HD2 -0.21 -0.03 -0.02 -0.04 1.69 1.39 3kznA1 LYS 134 HD3 -0.53 -0.05 -0.02 -0.04 1.68 1.04 3kznA1 LYS 134 HE2 -0.46 0.01 -0.05 -0.04 2.99 2.45 3kznA1 LYS 134 HE3 -0.18 0.01 -0.03 -0.04 2.99 2.75 3kznA1 TYR 135 H 0.00 0.43 -0.05 -0.55 8.29 8.13 3kznA1 TYR 135 HA 0.01 0.15 0.69 -0.75 4.56 4.65 3kznA1 TYR 135 HB2 -0.07 0.04 0.04 -0.04 3.06 3.02 3kznA1 TYR 135 HB3 -0.03 -0.02 0.08 -0.04 2.98 2.96 3kznA1 TYR 135 HD2 -0.04 0.12 -0.02 -0.04 7.15 7.17 3kznA1 TYR 135 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.80 3kznA1 SER 136 H 0.13 0.54 -0.07 -0.55 8.46 8.51 3kznA1 SER 136 HA 0.13 0.07 0.42 -0.75 4.49 4.35 3kznA1 SER 136 HB2 0.24 -0.19 0.07 -0.04 3.95 4.02 3kznA1 SER 136 HB3 0.19 0.10 0.06 -0.04 3.93 4.24 3kznA1 PRO 137 HA 0.07 0.13 0.56 -0.51 4.44 4.69 3kznA1 PRO 137 HB2 0.04 0.01 0.10 -0.04 2.28 2.40 3kznA1 PRO 137 HB3 0.05 -0.03 0.08 -0.04 2.02 2.08 3kznA1 PRO 137 HG2 0.05 0.12 0.01 -0.04 2.03 2.18 3kznA1 PRO 137 HG3 0.03 0.02 0.04 -0.04 2.03 2.08 3kznA1 PRO 137 HD2 0.08 0.07 0.23 -0.04 3.68 4.02 3kznA1 PRO 137 HD3 0.07 0.18 0.17 -0.04 3.65 4.03 3kznA1 VAL 138 H 0.12 0.02 -0.33 -0.55 8.24 7.50 3kznA1 VAL 138 HA 0.07 0.23 0.86 -0.75 4.13 4.54 3kznA1 VAL 138 HB 0.08 0.31 -0.08 -0.04 2.12 2.39 3kznA1 VAL 138 HG13 0.06 0.04 -0.08 -0.04 0.97 0.95 3kznA1 VAL 138 HG23 0.11 -0.05 -0.35 -0.04 0.95 0.61 3kznA1 PRO 139 HA 0.20 0.01 0.39 -0.51 4.44 4.53 3kznA1 PRO 139 HB2 0.13 -0.11 0.07 -0.04 2.28 2.33 3kznA1 PRO 139 HB3 0.12 0.12 0.19 -0.04 2.02 2.41 3kznA1 PRO 139 HG2 0.05 0.28 0.16 -0.04 2.03 2.48 3kznA1 PRO 139 HG3 -0.01 0.02 0.16 -0.04 2.03 2.16 3kznA1 PRO 139 HD2 0.08 0.34 0.30 -0.04 3.68 4.36 3kznA1 PRO 139 HD3 0.05 0.13 0.28 -0.04 3.65 4.07 3kznA1 VAL 140 H 0.87 0.12 0.21 -0.55 8.24 8.89 3kznA1 VAL 140 HA 0.12 0.32 0.98 -0.75 4.13 4.80 3kznA1 VAL 140 HB -0.08 -0.08 0.04 -0.04 2.12 1.97 3kznA1 VAL 140 HG13 0.00 -0.03 -0.18 -0.04 0.97 0.72 3kznA1 VAL 140 HG23 0.14 0.05 -0.25 -0.04 0.95 0.85 3kznA1 ILE 141 H 0.02 0.73 0.40 -0.55 8.25 8.85 3kznA1 ILE 141 HA 0.24 0.22 1.01 -0.75 4.18 4.89 3kznA1 ILE 141 HB -0.01 -0.07 0.02 -0.04 1.89 1.79 3kznA1 ILE 141 HG12 0.23 0.03 -0.17 -0.04 1.49 1.54 3kznA1 ILE 141 HG13 0.15 0.02 -0.49 -0.04 1.21 0.85 3kznA1 ILE 141 HG23 0.31 -0.01 -0.21 -0.04 0.93 0.97 3kznA1 ILE 141 HD13 0.15 0.01 -0.21 -0.04 0.88 0.80 3kznA1 ASN 142 H 0.16 0.66 0.30 -0.55 8.53 9.10 3kznA1 ASN 142 HA -0.00 0.10 0.69 -0.75 4.76 4.80 3kznA1 ASN 142 HB2 0.00 0.05 0.28 -0.04 2.88 3.17 3kznA1 ASN 142 HB3 0.03 0.01 0.27 -0.04 2.79 3.06 3kznA1 ASN 142 HD21 -0.01 -0.24 0.08 -0.04 7.03 6.82 3kznA1 ASN 142 HD22 -0.01 0.61 0.21 -0.04 7.74 8.51 3kznA1 MET 143 H -0.05 0.83 0.33 -0.55 8.47 9.03 3kznA1 MET 143 HA 0.16 0.12 0.71 -0.75 4.52 4.76 3kznA1 MET 143 HB2 -0.14 0.02 -0.31 -0.04 2.15 1.69 3kznA1 MET 143 HB3 0.03 -0.04 0.08 -0.04 2.03 2.06 3kznA1 MET 143 HG2 -0.29 0.04 -0.19 -0.04 2.63 2.15 3kznA1 MET 143 HG3 -0.29 -0.03 -0.08 -0.04 2.56 2.12 3kznA1 MET 143 HE3 -0.90 -0.05 -0.38 -0.04 2.10 0.74 3kznA1 GLU 144 H -0.04 0.01 -0.40 -0.55 8.60 7.62 3kznA1 GLU 144 HA -0.22 0.12 0.48 -0.75 4.29 3.91 3kznA1 GLU 144 HB2 -1.16 -0.04 -0.03 -0.04 2.09 0.82 3kznA1 GLU 144 HB3 -0.06 0.14 0.44 -0.04 1.99 2.47 3kznA1 GLU 144 HG2 -0.37 0.08 -0.34 -0.04 2.34 1.67 3kznA1 GLU 144 HG3 -0.32 -0.07 -0.17 -0.04 2.34 1.74 3kznA1 THR 145 H -0.11 0.29 0.17 -0.55 8.28 8.07 3kznA1 THR 145 HA -0.06 0.44 0.79 -0.75 4.39 4.80 3kznA1 THR 145 HB -0.07 0.04 0.22 -0.04 4.32 4.47 3kznA1 THR 145 HG23 -0.03 -0.02 -0.06 -0.04 1.22 1.07 3kznA1 ILE 146 H -0.06 0.18 0.25 -0.55 8.25 8.06 3kznA1 ILE 146 HA -0.05 0.15 0.99 -0.75 4.18 4.52 3kznA1 ILE 146 HB 0.16 -0.03 0.18 -0.04 1.89 2.16 3kznA1 ILE 146 HG12 -0.05 -0.05 0.12 -0.04 1.49 1.47 3kznA1 ILE 146 HG13 0.04 0.02 -0.12 -0.04 1.21 1.11 3kznA1 ILE 146 HG23 -0.07 0.02 -0.04 -0.04 0.93 0.79 3kznA1 ILE 146 HD13 -0.10 0.02 0.02 -0.04 0.88 0.78 3kznA1 THR 147 H -0.06 0.10 0.15 -0.55 8.28 7.92 3kznA1 THR 147 HA -0.12 0.26 0.65 -0.75 4.39 4.43 3kznA1 THR 147 HB 0.04 -0.05 0.10 -0.04 4.32 4.37 3kznA1 THR 147 HG23 -0.05 0.01 -0.14 -0.04 1.22 1.00 3kznA1 HIS 148 H 0.07 0.21 -0.04 -0.55 8.41 8.10 3kznA1 HIS 148 HA 0.03 0.18 0.74 -0.75 4.63 4.83 3kznA1 HIS 148 HB2 -0.02 -0.04 -0.35 -0.04 3.26 2.82 3kznA1 HIS 148 HB3 0.02 0.01 0.11 -0.04 3.20 3.29 3kznA1 HIS 148 HD2 0.06 0.01 -0.06 -0.04 6.97 6.94 3kznA1 HIS 148 HE1 0.15 0.09 -0.11 -0.04 7.75 7.83 3kznA1 PRO 149 HA 0.06 0.03 0.43 -0.51 4.44 4.45 3kznA1 PRO 149 HB2 -0.35 0.15 -0.15 -0.04 2.28 1.89 3kznA1 PRO 149 HB3 -0.20 -0.18 0.06 -0.04 2.02 1.66 3kznA1 PRO 149 HG2 0.13 0.18 0.02 -0.04 2.03 2.32 3kznA1 PRO 149 HG3 -0.18 0.28 -0.18 -0.04 2.03 1.90 3kznA1 PRO 149 HD2 0.09 0.15 -0.02 -0.04 3.68 3.85 3kznA1 PRO 149 HD3 0.03 0.05 -0.09 -0.04 3.65 3.60 3kznA1 CYS 150 H 0.35 0.18 -0.24 -0.55 8.50 8.24 3kznA1 CYS 150 HA 0.15 0.15 0.42 -0.75 4.58 4.54 3kznA1 CYS 150 HB2 0.34 -0.06 0.02 -0.04 2.97 3.23 3kznA1 CYS 150 HB3 0.10 0.07 -0.04 -0.04 2.97 3.06 3kznA1 GLN 151 H -0.05 0.11 -0.26 -0.55 8.47 7.73 3kznA1 GLN 151 HA -0.15 0.13 0.38 -0.75 4.36 3.96 3kznA1 GLN 151 HB2 -1.25 -0.04 0.07 -0.04 2.15 0.89 3kznA1 GLN 151 HB3 -0.29 0.07 0.06 -0.04 2.02 1.83 3kznA1 GLN 151 HG2 -0.17 -0.05 -0.03 -0.04 2.40 2.12 3kznA1 GLN 151 HG3 -0.09 -0.01 -0.10 -0.04 2.39 2.15 3kznA1 GLN 151 HE21 -0.01 0.12 -0.05 -0.04 6.97 6.99 3kznA1 GLN 151 HE22 0.01 -0.06 -0.08 -0.04 7.69 7.52 3kznA1 GLU 152 H 0.01 0.27 -0.20 -0.55 8.60 8.13 3kznA1 GLU 152 HA 0.01 0.03 0.26 -0.75 4.29 3.84 3kznA1 GLU 152 HB2 0.05 0.18 0.13 -0.04 2.09 2.41 3kznA1 GLU 152 HB3 0.02 0.03 -0.04 -0.04 1.99 1.96 3kznA1 GLU 152 HG2 0.01 0.05 -0.15 -0.04 2.34 2.21 3kznA1 GLU 152 HG3 0.04 0.03 -0.13 -0.04 2.34 2.24 3kznA1 LEU 153 H 0.05 0.40 -0.24 -0.55 8.37 8.04 3kznA1 LEU 153 HA 0.01 0.06 0.46 -0.75 4.35 4.12 3kznA1 LEU 153 HB2 -0.02 0.08 0.05 -0.04 1.64 1.70 3kznA1 LEU 153 HB3 -0.03 0.02 -0.01 -0.04 1.64 1.58 3kznA1 LEU 153 HG 0.11 0.11 0.04 -0.04 1.64 1.86 3kznA1 LEU 153 HD13 -0.14 0.01 -0.07 -0.04 0.93 0.69 3kznA1 LEU 153 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.76 3kznA1 ALA 154 H 0.00 0.41 -0.23 -0.55 8.40 8.04 3kznA1 ALA 154 HA 0.01 0.06 0.32 -0.75 4.34 3.98 3kznA1 ALA 154 HB3 -0.01 0.06 -0.05 -0.04 1.41 1.37 3kznA1 HIS 155 H 0.07 0.57 -0.26 -0.55 8.41 8.25 3kznA1 HIS 155 HA -0.07 -0.01 0.37 -0.75 4.63 4.17 3kznA1 HIS 155 HB2 -0.15 -0.02 0.00 -0.04 3.26 3.05 3kznA1 HIS 155 HB3 -0.14 0.13 0.11 -0.04 3.20 3.26 3kznA1 HIS 155 HD2 -0.22 0.00 -0.14 -0.04 6.97 6.57 3kznA1 HIS 155 HE1 -0.35 -0.00 -0.18 -0.04 7.75 7.18 3kznA1 ALA 156 H 0.01 0.66 -0.04 -0.55 8.40 8.48 3kznA1 ALA 156 HA -0.14 0.01 0.32 -0.75 4.34 3.78 3kznA1 ALA 156 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 3kznA1 LEU 157 H -0.01 0.62 -0.25 -0.55 8.37 8.19 3kznA1 LEU 157 HA -0.00 0.03 0.38 -0.75 4.35 4.01 3kznA1 LEU 157 HB2 0.01 0.01 0.09 -0.04 1.64 1.70 3kznA1 LEU 157 HB3 0.02 0.08 0.11 -0.04 1.64 1.81 3kznA1 LEU 157 HG 0.01 -0.01 -0.23 -0.04 1.64 1.37 3kznA1 LEU 157 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.88 3kznA1 LEU 157 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.77 3kznA1 ALA 158 H -0.02 0.49 -0.22 -0.55 8.40 8.11 3kznA1 ALA 158 HA 0.01 0.01 0.34 -0.75 4.34 3.95 3kznA1 ALA 158 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 3kznA1 LEU 159 H -0.09 0.52 -0.24 -0.55 8.37 8.01 3kznA1 LEU 159 HA 0.07 0.01 0.40 -0.75 4.35 4.08 3kznA1 LEU 159 HB2 -0.03 0.13 0.09 -0.04 1.64 1.78 3kznA1 LEU 159 HB3 0.21 -0.00 -0.06 -0.04 1.64 1.75 3kznA1 LEU 159 HG -0.45 0.15 -0.04 -0.04 1.64 1.26 3kznA1 LEU 159 HD13 -0.18 -0.03 -0.15 -0.04 0.93 0.53 3kznA1 LEU 159 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.77 3kznA1 GLN 160 H 0.03 0.52 -0.11 -0.55 8.47 8.38 3kznA1 GLN 160 HA 0.12 0.20 0.39 -0.75 4.36 4.32 3kznA1 GLN 160 HB2 0.02 0.04 0.07 -0.04 2.15 2.25 3kznA1 GLN 160 HB3 0.03 -0.08 -0.19 -0.04 2.02 1.73 3kznA1 GLN 160 HG2 0.02 0.05 0.06 -0.04 2.40 2.49 3kznA1 GLN 160 HG3 0.01 0.26 0.09 -0.04 2.39 2.70 3kznA1 GLN 160 HE21 -0.00 -0.09 0.01 -0.04 6.97 6.85 3kznA1 GLN 160 HE22 -0.00 0.28 0.13 -0.04 7.69 8.05 3kznA1 GLU 161 H 0.03 0.56 -0.24 -0.55 8.60 8.41 3kznA1 GLU 161 HA 0.01 0.00 0.36 -0.75 4.29 3.91 3kznA1 GLU 161 HB2 0.02 0.08 0.11 -0.04 2.09 2.26 3kznA1 GLU 161 HB3 0.01 -0.05 -0.01 -0.04 1.99 1.89 3kznA1 GLU 161 HG2 -0.00 -0.05 -0.03 -0.04 2.34 2.22 3kznA1 GLU 161 HG3 0.01 0.25 0.03 -0.04 2.34 2.59 3kznA1 HIS 162 H 0.07 0.52 -0.15 -0.55 8.41 8.31 3kznA1 HIS 162 HA -0.12 -0.00 0.42 -0.75 4.63 4.17 3kznA1 HIS 162 HB2 -0.17 -0.07 0.11 -0.04 3.26 3.10 3kznA1 HIS 162 HB3 -0.30 0.07 0.20 -0.04 3.20 3.11 3kznA1 HIS 162 HD2 -2.12 0.00 -0.09 -0.04 6.97 4.72 3kznA1 HIS 162 HE1 -0.14 -0.02 -0.00 -0.04 7.75 7.55 3kznA1 PHE 163 H 0.08 0.58 -0.10 -0.55 8.34 8.35 3kznA1 PHE 163 HA -0.20 0.10 0.62 -0.75 4.62 4.39 3kznA1 PHE 163 HB2 0.00 0.09 0.06 -0.04 3.15 3.27 3kznA1 PHE 163 HB3 -0.01 -0.04 0.08 -0.04 3.06 3.05 3kznA1 PHE 163 HD2 0.04 0.10 0.00 -0.04 7.28 7.38 3kznA1 PHE 163 HE2 0.11 -0.04 -0.02 -0.04 7.38 7.38 3kznA1 PHE 163 HZ 0.12 0.10 -0.03 -0.04 7.32 7.46 3kznA1 GLY 164 H 0.01 0.29 -0.49 -0.55 8.43 7.70 3kznA1 GLY 164 HA2 0.00 -0.01 0.29 -0.51 4.01 3.78 3kznA1 GLY 164 HA3 -0.00 -0.00 0.42 -0.51 4.01 3.92 3kznA1 THR 165 H 0.08 0.41 -0.11 -0.55 8.28 8.11 3kznA1 THR 165 HA 0.02 0.09 0.56 -0.75 4.39 4.30 3kznA1 THR 165 HB 0.02 0.13 -0.11 -0.04 4.32 4.32 3kznA1 THR 165 HG23 0.04 0.03 -0.22 -0.04 1.22 1.03 3kznA1 PRO 166 HA 0.01 0.10 0.54 -0.51 4.44 4.57 3kznA1 PRO 166 HB2 -0.00 0.00 0.02 -0.04 2.28 2.26 3kznA1 PRO 166 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 3kznA1 PRO 166 HG2 -0.00 0.02 0.03 -0.04 2.03 2.04 3kznA1 PRO 166 HG3 -0.00 0.03 0.04 -0.04 2.03 2.06 3kznA1 PRO 166 HD2 0.00 0.13 0.22 -0.04 3.68 4.00 3kznA1 PRO 166 HD3 0.00 0.15 0.07 -0.04 3.65 3.83 3kznA1 ASP 167 H -0.00 0.11 -0.23 -0.55 8.40 7.73 3kznA1 ASP 167 HA -0.02 0.10 0.68 -0.75 4.63 4.63 3kznA1 ASP 167 HB2 -0.01 -0.03 0.06 -0.04 2.71 2.69 3kznA1 ASP 167 HB3 -0.02 0.04 0.15 -0.04 2.70 2.83 3kznA1 LEU 168 H -0.04 0.25 0.13 -0.55 8.37 8.16 3kznA1 LEU 168 HA -0.14 0.23 0.74 -0.75 4.35 4.42 3kznA1 LEU 168 HB2 -0.07 0.04 -0.02 -0.04 1.64 1.55 3kznA1 LEU 168 HB3 -0.14 -0.08 0.05 -0.04 1.64 1.43 3kznA1 LEU 168 HG -0.02 0.09 -0.27 -0.04 1.64 1.39 3kznA1 LEU 168 HD13 0.01 -0.04 -0.13 -0.04 0.93 0.73 3kznA1 LEU 168 HD23 -0.08 0.04 -0.28 -0.04 0.89 0.53 3kznA1 ARG 169 H -0.05 -0.02 -0.17 -0.55 8.46 7.67 3kznA1 ARG 169 HA -0.04 0.18 0.22 -0.75 4.34 3.95 3kznA1 ARG 169 HB2 -0.03 -0.09 0.04 -0.04 1.90 1.79 3kznA1 ARG 169 HB3 -0.02 0.07 0.03 -0.04 1.80 1.84 3kznA1 ARG 169 HG2 -0.02 0.11 0.08 -0.04 1.67 1.79 3kznA1 ARG 169 HG3 -0.03 -0.12 0.09 -0.04 1.67 1.57 3kznA1 ARG 169 HD2 -0.01 0.06 0.05 -0.04 3.22 3.27 3kznA1 ARG 169 HD3 -0.01 0.03 0.05 -0.04 3.22 3.25 3kznA1 GLY 170 H -0.02 0.35 0.20 -0.55 8.43 8.41 3kznA1 GLY 170 HA2 -0.01 -0.01 0.38 -0.51 4.01 3.85 3kznA1 GLY 170 HA3 -0.03 0.12 0.61 -0.51 4.01 4.20 3kznA1 LYS 171 H -0.08 0.48 -0.45 -0.55 8.42 7.81 3kznA1 LYS 171 HA -0.07 0.04 0.42 -0.75 4.32 3.96 3kznA1 LYS 171 HB2 -0.12 0.02 0.03 -0.04 1.87 1.76 3kznA1 LYS 171 HB3 -0.16 -0.07 -0.05 -0.04 1.79 1.48 3kznA1 LYS 171 HG2 -0.24 0.14 -0.08 -0.04 1.46 1.24 3kznA1 LYS 171 HG3 -0.59 -0.04 -0.01 -0.04 1.46 0.78 3kznA1 LYS 171 HD2 -0.46 -0.03 0.02 -0.04 1.69 1.17 3kznA1 LYS 171 HD3 -0.17 -0.02 -0.01 -0.04 1.68 1.43 3kznA1 LYS 171 HE2 -0.22 -0.01 0.00 -0.04 2.99 2.73 3kznA1 LYS 171 HE3 -0.19 0.02 -0.03 -0.04 2.99 2.75 3kznA1 LYS 172 H 0.02 0.16 0.25 -0.55 8.42 8.29 3kznA1 LYS 172 HA 0.06 0.21 0.79 -0.75 4.32 4.62 3kznA1 LYS 172 HB2 0.04 0.08 0.12 -0.04 1.87 2.06 3kznA1 LYS 172 HB3 0.04 -0.10 0.27 -0.04 1.79 1.96 3kznA1 LYS 172 HG2 0.04 -0.11 -0.28 -0.04 1.46 1.06 3kznA1 LYS 172 HG3 0.05 0.08 -0.01 -0.04 1.46 1.54 3kznA1 LYS 172 HD2 0.04 -0.04 -0.08 -0.04 1.69 1.57 3kznA1 LYS 172 HD3 0.04 -0.01 -0.40 -0.04 1.68 1.27 3kznA1 LYS 172 HE2 0.02 0.08 -0.07 -0.04 2.99 2.98 3kznA1 LYS 172 HE3 0.04 -0.14 -0.08 -0.04 2.99 2.76 3kznA1 TYR 173 H 0.17 0.63 0.16 -0.55 8.29 8.70 3kznA1 TYR 173 HA 0.05 0.12 0.92 -0.75 4.56 4.90 3kznA1 TYR 173 HB2 0.02 0.06 -0.19 -0.04 3.06 2.91 3kznA1 TYR 173 HB3 0.03 -0.05 -0.10 -0.04 2.98 2.83 3kznA1 TYR 173 HD2 0.06 -0.01 -0.28 -0.04 7.15 6.88 3kznA1 TYR 173 HE2 0.14 -0.04 -0.22 -0.04 6.85 6.69 3kznA1 VAL 174 H -0.30 0.73 0.28 -0.55 8.24 8.41 3kznA1 VAL 174 HA 0.01 0.22 1.15 -0.75 4.13 4.76 3kznA1 VAL 174 HB -0.24 0.02 0.25 -0.04 2.12 2.11 3kznA1 VAL 174 HG13 -0.23 -0.04 -0.27 -0.04 0.97 0.39 3kznA1 VAL 174 HG23 -0.10 0.01 -0.19 -0.04 0.95 0.63 3kznA1 LEU 175 H 0.15 0.60 0.27 -0.55 8.37 8.84 3kznA1 LEU 175 HA 0.16 0.20 0.87 -0.75 4.35 4.82 3kznA1 LEU 175 HB2 0.45 -0.03 -0.03 -0.04 1.64 1.99 3kznA1 LEU 175 HB3 0.26 -0.01 0.21 -0.04 1.64 2.06 3kznA1 LEU 175 HG 0.34 -0.00 -0.19 -0.04 1.64 1.75 3kznA1 LEU 175 HD13 0.31 0.05 -0.08 -0.04 0.93 1.16 3kznA1 LEU 175 HD23 0.12 -0.05 -0.04 -0.04 0.89 0.88 3kznA1 THR 176 H 0.14 0.57 0.23 -0.55 8.28 8.67 3kznA1 THR 176 HA 0.28 0.25 1.27 -0.75 4.39 5.43 3kznA1 THR 176 HB 0.04 -0.06 -0.10 -0.04 4.32 4.16 3kznA1 THR 176 HG23 0.17 -0.02 -0.13 -0.04 1.22 1.20 3kznA1 TRP 177 H 0.40 0.68 0.41 -0.55 7.97 8.91 3kznA1 TRP 177 HA -0.38 0.31 0.71 -0.75 4.62 4.51 3kznA1 TRP 177 HB2 -0.84 -0.01 0.25 -0.04 3.23 2.59 3kznA1 TRP 177 HB3 -0.44 -0.05 0.23 -0.04 3.23 2.93 3kznA1 TRP 177 HD1 -3.33 -0.01 0.11 -0.04 7.22 3.95 3kznA1 TRP 177 HE1 -0.62 0.31 0.24 -0.04 10.20 10.08 3kznA1 TRP 177 HE3 -0.79 -0.00 -0.31 -0.04 7.59 6.44 3kznA1 TRP 177 HZ2 -0.29 -0.04 0.03 -0.04 7.44 7.11 3kznA1 TRP 177 HZ3 -0.35 0.16 -0.09 -0.04 7.13 6.81 3kznA1 TRP 177 HH2 -0.01 0.05 -0.04 -0.04 7.19 7.14 3kznA1 THR 178 H -1.17 0.27 0.13 -0.55 8.28 6.96 3kznA1 THR 178 HA -0.16 0.22 0.54 -0.75 4.39 4.24 3kznA1 THR 178 HB -0.04 0.04 -0.23 -0.04 4.32 4.05 3kznA1 THR 178 HG23 -0.20 -0.01 -0.35 -0.04 1.22 0.62 3kznA1 TYR 179 H -0.19 0.18 0.00 -0.55 8.29 7.73 3kznA1 TYR 179 HA -0.90 0.09 0.56 -0.75 4.56 3.55 3kznA1 TYR 179 HB2 -0.05 0.06 0.02 -0.04 3.06 3.04 3kznA1 TYR 179 HB3 -0.13 0.14 0.10 -0.04 2.98 3.05 3kznA1 TYR 179 HD2 0.07 0.04 -0.16 -0.04 7.15 7.07 3kznA1 TYR 179 HE2 0.02 -0.04 -0.30 -0.04 6.85 6.49 3kznA1 HIS 180 H -1.15 0.38 0.16 -0.55 8.41 7.25 3kznA1 HIS 180 HA -0.47 0.11 0.53 -0.75 4.63 4.04 3kznA1 HIS 180 HB2 -0.36 0.05 -0.16 -0.04 3.26 2.75 3kznA1 HIS 180 HB3 -0.38 0.09 -0.00 -0.04 3.20 2.87 3kznA1 HIS 180 HD2 -0.14 -0.01 0.03 -0.04 6.97 6.81 3kznA1 HIS 180 HE1 -0.15 0.01 -0.04 -0.04 7.75 7.52 3kznA1 PRO 181 HA -0.18 0.10 0.47 -0.51 4.44 4.33 3kznA1 PRO 181 HB2 -0.07 0.03 0.01 -0.04 2.28 2.21 3kznA1 PRO 181 HB3 -0.05 0.03 0.09 -0.04 2.02 2.05 3kznA1 PRO 181 HG2 -0.27 0.01 0.04 -0.04 2.03 1.77 3kznA1 PRO 181 HG3 -0.25 0.05 0.05 -0.04 2.03 1.84 3kznA1 PRO 181 HD2 -1.32 0.08 0.21 -0.04 3.68 2.60 3kznA1 PRO 181 HD3 -0.40 0.15 0.11 -0.04 3.65 3.46 3kznA1 LYS 182 H 0.65 0.06 -0.35 -0.55 8.42 8.22 3kznA1 LYS 182 HA -0.13 0.25 0.91 -0.75 4.32 4.60 3kznA1 LYS 182 HB2 -0.10 -0.06 -0.09 -0.04 1.87 1.58 3kznA1 LYS 182 HB3 -0.27 0.08 -0.00 -0.04 1.79 1.56 3kznA1 LYS 182 HG2 -0.09 0.08 -0.12 -0.04 1.46 1.28 3kznA1 LYS 182 HG3 -0.01 -0.11 -0.31 -0.04 1.46 0.99 3kznA1 LYS 182 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.55 3kznA1 LYS 182 HD3 -0.13 0.02 -0.04 -0.04 1.68 1.49 3kznA1 LYS 182 HE2 -0.03 -0.02 -0.05 -0.04 2.99 2.85 3kznA1 LYS 182 HE3 -0.05 0.00 -0.03 -0.04 2.99 2.86 3kznA1 PRO 183 HA -0.22 0.05 0.43 -0.51 4.44 4.18 3kznA1 PRO 183 HB2 -1.55 -0.02 0.00 -0.04 2.28 0.67 3kznA1 PRO 183 HB3 -0.59 0.03 0.07 -0.04 2.02 1.49 3kznA1 PRO 183 HG2 -1.37 0.02 0.14 -0.04 2.03 0.77 3kznA1 PRO 183 HG3 -1.60 0.02 0.08 -0.04 2.03 0.49 3kznA1 PRO 183 HD2 -0.44 0.09 0.20 -0.04 3.68 3.49 3kznA1 PRO 183 HD3 -0.30 0.19 0.13 -0.04 3.65 3.64 3kznA1 LEU 184 H -0.09 0.06 0.03 -0.55 8.37 7.82 3kznA1 LEU 184 HA -0.23 0.25 0.91 -0.75 4.35 4.53 3kznA1 LEU 184 HB2 -0.02 0.21 -0.08 -0.04 1.64 1.70 3kznA1 LEU 184 HB3 -0.01 -0.09 0.14 -0.04 1.64 1.64 3kznA1 LEU 184 HG -0.56 0.13 -0.23 -0.04 1.64 0.93 3kznA1 LEU 184 HD13 -0.33 0.00 -0.03 -0.04 0.93 0.52 3kznA1 LEU 184 HD23 -0.48 0.02 -0.22 -0.04 0.89 0.17 3kznA1 ASN 185 H 0.25 0.17 0.17 -0.55 8.53 8.56 3kznA1 ASN 185 HA 0.26 0.02 0.50 -0.75 4.76 4.79 3kznA1 ASN 185 HB2 0.20 0.10 0.19 -0.04 2.88 3.33 3kznA1 ASN 185 HB3 -0.02 0.02 0.13 -0.04 2.79 2.88 3kznA1 ASN 185 HD21 -0.58 0.59 0.23 -0.04 7.03 7.23 3kznA1 ASN 185 HD22 -1.50 0.02 0.07 -0.04 7.74 6.29 3kznA1 THR 186 H -0.02 0.14 0.24 -0.55 8.28 8.10 3kznA1 THR 186 HA -0.07 0.26 0.66 -0.75 4.39 4.48 3kznA1 THR 186 HB -0.50 -0.05 0.13 -0.04 4.32 3.86 3kznA1 THR 186 HG23 -0.33 0.04 0.03 -0.04 1.22 0.92 3kznA1 ALA 187 H -0.09 0.07 -0.21 -0.55 8.40 7.62 3kznA1 ALA 187 HA -0.18 0.37 0.10 -0.75 4.34 3.89 3kznA1 ALA 187 HB3 -0.15 0.03 -0.26 -0.04 1.41 0.98 3kznA1 VAL 188 H -0.03 0.23 -0.26 -0.55 8.24 7.63 3kznA1 VAL 188 HA 0.03 -0.00 0.37 -0.75 4.13 3.78 3kznA1 VAL 188 HB -0.01 0.08 -0.00 -0.04 2.12 2.14 3kznA1 VAL 188 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.78 3kznA1 VAL 188 HG23 0.09 0.01 -0.03 -0.04 0.95 0.98 3kznA1 ALA 189 H -0.11 0.22 -0.27 -0.55 8.40 7.69 3kznA1 ALA 189 HA -0.02 0.10 0.39 -0.75 4.34 4.06 3kznA1 ALA 189 HB3 -0.49 0.05 -0.00 -0.04 1.41 0.92 3kznA1 ASN 190 H -0.32 0.63 -0.06 -0.55 8.53 8.24 3kznA1 ASN 190 HA -0.33 0.01 0.38 -0.75 4.76 4.07 3kznA1 ASN 190 HB2 -0.58 0.12 0.18 -0.04 2.88 2.56 3kznA1 ASN 190 HB3 -1.57 -0.07 0.06 -0.04 2.79 1.17 3kznA1 ASN 190 HD21 -0.16 -0.16 -0.05 -0.04 7.03 6.62 3kznA1 ASN 190 HD22 -0.42 0.52 0.09 -0.04 7.74 7.89 3kznA1 SER 191 H -0.14 0.52 -0.20 -0.55 8.46 8.10 3kznA1 SER 191 HA 0.02 -0.01 0.42 -0.75 4.49 4.17 3kznA1 SER 191 HB2 0.00 0.17 0.15 -0.04 3.95 4.22 3kznA1 SER 191 HB3 0.02 0.06 -0.11 -0.04 3.93 3.86 3kznA1 ALA 192 H 0.01 0.57 -0.14 -0.55 8.40 8.30 3kznA1 ALA 192 HA -0.02 0.02 0.37 -0.75 4.34 3.95 3kznA1 ALA 192 HB3 0.22 0.03 0.03 -0.04 1.41 1.64 3kznA1 LEU 193 H 0.02 0.58 -0.16 -0.55 8.37 8.25 3kznA1 LEU 193 HA 0.04 0.05 0.31 -0.75 4.35 4.00 3kznA1 LEU 193 HB2 0.02 0.06 0.08 -0.04 1.64 1.75 3kznA1 LEU 193 HB3 0.03 0.05 0.07 -0.04 1.64 1.75 3kznA1 LEU 193 HG 0.07 -0.00 -0.11 -0.04 1.64 1.56 3kznA1 LEU 193 HD13 0.09 0.00 -0.05 -0.04 0.93 0.93 3kznA1 LEU 193 HD23 0.05 -0.01 -0.16 -0.04 0.89 0.73 3kznA1 THR 194 H 0.06 0.39 -0.27 -0.55 8.28 7.92 3kznA1 THR 194 HA 0.16 0.04 0.33 -0.75 4.39 4.16 3kznA1 THR 194 HB 0.14 0.05 0.18 -0.04 4.32 4.65 3kznA1 THR 194 HG23 0.17 -0.03 -0.15 -0.04 1.22 1.17 3kznA1 ILE 195 H 0.01 0.62 -0.02 -0.55 8.25 8.30 3kznA1 ILE 195 HA -0.02 0.05 0.42 -0.75 4.18 3.88 3kznA1 ILE 195 HB 0.00 -0.10 0.07 -0.04 1.89 1.82 3kznA1 ILE 195 HG12 -0.00 0.06 -0.12 -0.04 1.49 1.39 3kznA1 ILE 195 HG13 -0.04 0.05 -0.09 -0.04 1.21 1.09 3kznA1 ILE 195 HG23 -0.01 0.04 -0.03 -0.04 0.93 0.88 3kznA1 ILE 195 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.76 3kznA1 ALA 196 H -0.16 0.62 -0.15 -0.55 8.40 8.17 3kznA1 ALA 196 HA -0.33 0.05 0.33 -0.75 4.34 3.64 3kznA1 ALA 196 HB3 -0.80 0.00 -0.01 -0.04 1.41 0.56 3kznA1 THR 197 H -0.07 0.45 -0.22 -0.55 8.28 7.89 3kznA1 THR 197 HA -0.03 0.12 0.51 -0.75 4.39 4.23 3kznA1 THR 197 HB 0.02 -0.01 0.02 -0.04 4.32 4.31 3kznA1 THR 197 HG23 0.02 -0.00 0.03 -0.04 1.22 1.22 3kznA1 ARG 198 H -0.02 0.38 -0.23 -0.55 8.46 8.03 3kznA1 ARG 198 HA -0.01 0.03 0.39 -0.75 4.34 3.99 3kznA1 ARG 198 HB2 -0.01 0.11 0.12 -0.04 1.90 2.09 3kznA1 ARG 198 HB3 -0.02 0.05 0.04 -0.04 1.80 1.83 3kznA1 ARG 198 HG2 -0.01 -0.07 -0.07 -0.04 1.67 1.48 3kznA1 ARG 198 HG3 -0.01 0.01 0.02 -0.04 1.67 1.65 3kznA1 ARG 198 HD2 -0.02 0.02 0.06 -0.04 3.22 3.24 3kznA1 ARG 198 HD3 -0.04 -0.06 -0.03 -0.04 3.22 3.05 3kznA1 MET 199 H -0.06 0.31 -0.54 -0.55 8.47 7.64 3kznA1 MET 199 HA -0.03 0.09 0.56 -0.75 4.52 4.39 3kznA1 MET 199 HB2 -0.09 0.09 0.05 -0.04 2.15 2.15 3kznA1 MET 199 HB3 -0.05 -0.07 0.08 -0.04 2.03 1.95 3kznA1 MET 199 HG2 -0.03 -0.02 -0.04 -0.04 2.63 2.49 3kznA1 MET 199 HG3 -0.05 0.17 -0.00 -0.04 2.56 2.64 3kznA1 MET 199 HE3 -0.03 0.02 -0.00 -0.04 2.10 2.05 3kznA1 GLY 200 H -0.03 0.40 -0.62 -0.55 8.43 7.63 3kznA1 GLY 200 HA2 -0.02 -0.05 0.20 -0.51 4.01 3.63 3kznA1 GLY 200 HA3 -0.02 0.11 0.31 -0.51 4.01 3.90 3kznA1 MET 201 H -0.05 0.33 -0.11 -0.55 8.47 8.09 3kznA1 MET 201 HA -0.02 0.08 0.61 -0.75 4.52 4.44 3kznA1 MET 201 HB2 -0.07 -0.06 -0.09 -0.04 2.15 1.89 3kznA1 MET 201 HB3 0.04 0.09 -0.04 -0.04 2.03 2.09 3kznA1 MET 201 HG2 -0.05 0.31 -0.08 -0.04 2.63 2.77 3kznA1 MET 201 HG3 -0.07 -0.03 -0.22 -0.04 2.56 2.19 3kznA1 MET 201 HE3 -0.24 -0.03 -0.08 -0.04 2.10 1.72 3kznA1 ASP 202 H 0.03 0.67 0.12 -0.55 8.40 8.68 3kznA1 ASP 202 HA 0.03 0.00 0.76 -0.75 4.63 4.67 3kznA1 ASP 202 HB2 0.04 0.04 0.13 -0.04 2.71 2.87 3kznA1 ASP 202 HB3 0.04 -0.02 -0.00 -0.04 2.70 2.67 3kznA1 VAL 203 H 0.05 0.60 0.25 -0.55 8.24 8.59 3kznA1 VAL 203 HA 0.19 0.32 0.85 -0.75 4.13 4.73 3kznA1 VAL 203 HB 0.07 -0.01 0.15 -0.04 2.12 2.28 3kznA1 VAL 203 HG13 0.21 -0.04 -0.19 -0.04 0.97 0.92 3kznA1 VAL 203 HG23 -0.02 0.03 -0.24 -0.04 0.95 0.68 3kznA1 THR 204 H 0.16 0.65 0.41 -0.55 8.28 8.95 3kznA1 THR 204 HA 0.08 0.25 1.01 -0.75 4.39 4.98 3kznA1 THR 204 HB 0.06 0.04 0.11 -0.04 4.32 4.49 3kznA1 THR 204 HG23 0.06 -0.04 -0.33 -0.04 1.22 0.86 3kznA1 LEU 205 H 0.09 0.78 0.39 -0.55 8.37 9.08 3kznA1 LEU 205 HA 0.20 0.20 0.89 -0.75 4.35 4.89 3kznA1 LEU 205 HB2 0.13 -0.03 0.07 -0.04 1.64 1.77 3kznA1 LEU 205 HB3 0.11 -0.03 0.25 -0.04 1.64 1.92 3kznA1 LEU 205 HG 0.25 -0.01 -0.22 -0.04 1.64 1.62 3kznA1 LEU 205 HD13 0.34 0.06 -0.04 -0.04 0.93 1.25 3kznA1 LEU 205 HD23 0.13 -0.04 0.00 -0.04 0.89 0.94 3kznA1 LEU 206 H 0.21 0.73 0.27 -0.55 8.37 9.03 3kznA1 LEU 206 HA 0.16 0.25 0.83 -0.75 4.35 4.84 3kznA1 LEU 206 HB2 0.11 0.02 -0.09 -0.04 1.64 1.65 3kznA1 LEU 206 HB3 0.23 -0.07 0.14 -0.04 1.64 1.89 3kznA1 LEU 206 HG 0.13 -0.02 -0.24 -0.04 1.64 1.47 3kznA1 LEU 206 HD13 0.14 -0.01 -0.11 -0.04 0.93 0.91 3kznA1 LEU 206 HD23 0.36 0.01 -0.37 -0.04 0.89 0.85 3kznA1 CYS 207 H 0.23 0.65 0.34 -0.55 8.50 9.17 3kznA1 CYS 207 HA 0.01 0.13 0.76 -0.75 4.58 4.72 3kznA1 CYS 207 HB2 -0.21 -0.07 0.04 -0.04 2.97 2.70 3kznA1 CYS 207 HB3 0.29 0.06 -0.15 -0.04 2.97 3.12 3kznA1 PRO 208 HA -0.52 0.11 0.49 -0.51 4.44 4.01 3kznA1 PRO 208 HB2 -2.28 0.03 -0.02 -0.04 2.28 -0.04 3kznA1 PRO 208 HB3 -2.40 0.05 0.10 -0.04 2.02 -0.27 3kznA1 PRO 208 HG2 -2.08 -0.11 0.11 -0.04 2.03 -0.09 3kznA1 PRO 208 HG3 -3.27 0.08 0.06 -0.04 2.03 -1.14 3kznA1 PRO 208 HD2 -1.48 0.09 0.24 -0.04 3.68 2.50 3kznA1 PRO 208 HD3 -1.79 0.18 0.13 -0.04 3.65 2.13 3kznA1 THR 209 H -0.39 0.12 -0.03 -0.55 8.28 7.43 3kznA1 THR 209 HA -0.65 0.29 0.74 -0.75 4.39 4.02 3kznA1 THR 209 HB -0.14 0.06 0.15 -0.04 4.32 4.35 3kznA1 THR 209 HG23 -0.23 0.04 -0.24 -0.04 1.22 0.75 3kznA1 PRO 210 HA 0.18 0.10 0.40 -0.51 4.44 4.62 3kznA1 PRO 210 HB2 0.02 0.03 0.01 -0.04 2.28 2.30 3kznA1 PRO 210 HB3 0.08 0.06 0.09 -0.04 2.02 2.21 3kznA1 PRO 210 HG2 0.00 0.08 0.07 -0.04 2.03 2.13 3kznA1 PRO 210 HG3 0.13 0.07 0.04 -0.04 2.03 2.23 3kznA1 PRO 210 HD2 -0.12 0.11 0.20 -0.04 3.68 3.82 3kznA1 PRO 210 HD3 -0.49 0.21 0.20 -0.04 3.65 3.52 3kznA1 ASP 211 H -0.01 0.09 -0.42 -0.55 8.40 7.52 3kznA1 ASP 211 HA -0.01 0.11 0.41 -0.75 4.63 4.38 3kznA1 ASP 211 HB2 -0.04 -0.01 -0.02 -0.04 2.71 2.60 3kznA1 ASP 211 HB3 -0.08 -0.02 -0.02 -0.04 2.70 2.53 3kznA1 TYR 212 H 0.13 0.44 -0.39 -0.55 8.29 7.93 3kznA1 TYR 212 HA 0.21 0.09 0.73 -0.75 4.56 4.83 3kznA1 TYR 212 HB2 -0.28 0.06 0.05 -0.04 3.06 2.84 3kznA1 TYR 212 HB3 -0.19 0.01 0.10 -0.04 2.98 2.85 3kznA1 TYR 212 HD2 -0.63 -0.02 -0.03 -0.04 7.15 6.43 3kznA1 TYR 212 HE2 -0.26 0.07 0.01 -0.04 6.85 6.63 3kznA1 ILE 213 H 0.16 0.32 -0.37 -0.55 8.25 7.81 3kznA1 ILE 213 HA 0.24 0.01 0.40 -0.75 4.18 4.07 3kznA1 ILE 213 HB 0.09 0.08 0.08 -0.04 1.89 2.10 3kznA1 ILE 213 HG12 0.17 -0.00 -0.02 -0.04 1.49 1.60 3kznA1 ILE 213 HG13 0.21 -0.04 0.06 -0.04 1.21 1.39 3kznA1 ILE 213 HG23 0.07 0.04 -0.06 -0.04 0.93 0.93 3kznA1 ILE 213 HD13 0.12 -0.00 0.02 -0.04 0.88 0.98 3kznA1 LEU 214 H 0.03 0.07 0.09 -0.55 8.37 8.02 3kznA1 LEU 214 HA -0.17 0.07 0.39 -0.75 4.35 3.88 3kznA1 LEU 214 HB2 -0.05 0.02 -0.02 -0.04 1.64 1.55 3kznA1 LEU 214 HB3 -0.13 -0.13 0.10 -0.04 1.64 1.43 3kznA1 LEU 214 HG -0.22 0.06 0.03 -0.04 1.64 1.46 3kznA1 LEU 214 HD13 -0.29 -0.01 -0.19 -0.04 0.93 0.39 3kznA1 LEU 214 HD23 -1.14 0.01 -0.06 -0.04 0.89 -0.34 3kznA1 ASP 215 H 0.01 0.05 0.14 -0.55 8.40 8.05 3kznA1 ASP 215 HA 0.03 0.14 0.42 -0.75 4.63 4.47 3kznA1 ASP 215 HB2 0.35 0.06 0.17 -0.04 2.71 3.25 3kznA1 ASP 215 HB3 0.20 -0.08 0.14 -0.04 2.70 2.92 3kznA1 GLU 216 H -0.03 0.20 0.17 -0.55 8.60 8.40 3kznA1 GLU 216 HA -0.05 0.13 0.35 -0.75 4.29 3.96 3kznA1 GLU 216 HB2 -0.08 -0.03 0.09 -0.04 2.09 2.03 3kznA1 GLU 216 HB3 -0.06 0.06 0.01 -0.04 1.99 1.96 3kznA1 GLU 216 HG2 -0.02 0.06 0.04 -0.04 2.34 2.39 3kznA1 GLU 216 HG3 -0.02 -0.01 0.11 -0.04 2.34 2.38 3kznA1 ARG 217 H -0.29 0.05 -0.30 -0.55 8.46 7.37 3kznA1 ARG 217 HA -0.38 0.13 0.36 -0.75 4.34 3.70 3kznA1 ARG 217 HB2 -0.50 0.04 0.07 -0.04 1.90 1.47 3kznA1 ARG 217 HB3 -1.13 -0.08 0.04 -0.04 1.80 0.58 3kznA1 ARG 217 HG2 -1.82 -0.01 -0.26 -0.04 1.67 -0.46 3kznA1 ARG 217 HG3 -0.54 0.06 -0.00 -0.04 1.67 1.15 3kznA1 ARG 217 HD2 -1.24 -0.06 -0.04 -0.04 3.22 1.84 3kznA1 ARG 217 HD3 -0.62 0.02 -0.06 -0.04 3.22 2.53 3kznA1 TYR 218 H -0.63 0.22 -0.20 -0.55 8.29 7.13 3kznA1 TYR 218 HA -0.53 0.08 0.54 -0.75 4.56 3.90 3kznA1 TYR 218 HB2 -0.20 0.07 0.04 -0.04 3.06 2.92 3kznA1 TYR 218 HB3 -0.16 0.07 0.07 -0.04 2.98 2.93 3kznA1 TYR 218 HD2 -0.53 -0.00 0.02 -0.04 7.15 6.59 3kznA1 TYR 218 HE2 -0.40 -0.01 -0.01 -0.04 6.85 6.39 3kznA1 MET 219 H -0.07 0.38 -0.19 -0.55 8.47 8.05 3kznA1 MET 219 HA 0.05 0.05 0.38 -0.75 4.52 4.25 3kznA1 MET 219 HB2 -0.01 0.06 0.05 -0.04 2.15 2.20 3kznA1 MET 219 HB3 0.02 0.02 -0.02 -0.04 2.03 2.01 3kznA1 MET 219 HG2 -0.00 0.15 -0.31 -0.04 2.63 2.43 3kznA1 MET 219 HG3 0.02 0.03 -0.12 -0.04 2.56 2.45 3kznA1 MET 219 HE3 0.05 0.02 -0.05 -0.04 2.10 2.07 3kznA1 ASP 220 H -0.06 0.53 -0.30 -0.55 8.40 8.01 3kznA1 ASP 220 HA 0.06 0.06 0.49 -0.75 4.63 4.49 3kznA1 ASP 220 HB2 -0.01 0.12 0.13 -0.04 2.71 2.90 3kznA1 ASP 220 HB3 0.09 -0.01 -0.02 -0.04 2.70 2.71 3kznA1 TRP 221 H 0.14 0.35 -0.10 -0.55 7.97 7.81 3kznA1 TRP 221 HA 0.01 0.06 0.42 -0.75 4.62 4.35 3kznA1 TRP 221 HB2 0.08 0.04 0.20 -0.04 3.23 3.51 3kznA1 TRP 221 HB3 0.05 -0.01 -0.01 -0.04 3.23 3.22 3kznA1 TRP 221 HD1 -0.03 -0.02 -0.03 -0.04 7.22 7.10 3kznA1 TRP 221 HE1 -0.06 0.00 -0.04 -0.04 10.20 10.07 3kznA1 TRP 221 HE3 0.17 0.03 -0.01 -0.04 7.59 7.73 3kznA1 TRP 221 HZ2 -0.01 0.05 -0.07 -0.04 7.44 7.36 3kznA1 TRP 221 HZ3 0.14 -0.10 -0.03 -0.04 7.13 7.10 3kznA1 TRP 221 HH2 0.11 -0.02 -0.06 -0.04 7.19 7.17 3kznA1 ALA 222 H 0.22 0.54 -0.27 -0.55 8.40 8.34 3kznA1 ALA 222 HA 0.12 0.04 0.32 -0.75 4.34 4.07 3kznA1 ALA 222 HB3 0.09 0.03 0.02 -0.04 1.41 1.50 3kznA1 ALA 223 H 0.09 0.42 -0.24 -0.55 8.40 8.12 3kznA1 ALA 223 HA 0.05 0.01 0.40 -0.75 4.34 4.05 3kznA1 ALA 223 HB3 0.05 0.02 0.11 -0.04 1.41 1.55 3kznA1 GLN 224 H 0.09 0.60 -0.17 -0.55 8.47 8.45 3kznA1 GLN 224 HA 0.03 0.01 0.42 -0.75 4.36 4.07 3kznA1 GLN 224 HB2 0.06 0.12 0.15 -0.04 2.15 2.44 3kznA1 GLN 224 HB3 0.02 -0.04 0.02 -0.04 2.02 1.98 3kznA1 GLN 224 HG2 0.05 -0.06 0.02 -0.04 2.40 2.37 3kznA1 GLN 224 HG3 0.10 0.30 0.09 -0.04 2.39 2.84 3kznA1 GLN 224 HE21 0.17 -0.05 -0.08 -0.04 6.97 6.97 3kznA1 GLN 224 HE22 0.21 -0.01 -0.29 -0.04 7.69 7.55 3kznA1 ASN 225 H 0.06 0.55 -0.17 -0.55 8.53 8.42 3kznA1 ASN 225 HA 0.00 0.02 0.39 -0.75 4.76 4.42 3kznA1 ASN 225 HB2 0.04 0.07 0.02 -0.04 2.88 2.97 3kznA1 ASN 225 HB3 0.01 0.04 -0.48 -0.04 2.79 2.31 3kznA1 ASN 225 HD21 0.04 -0.16 -0.06 -0.04 7.03 6.81 3kznA1 ASN 225 HD22 0.06 0.07 0.01 -0.04 7.74 7.83 3kznA1 VAL 226 H 0.03 0.52 -0.20 -0.55 8.24 8.04 3kznA1 VAL 226 HA 0.01 -0.03 0.43 -0.75 4.13 3.79 3kznA1 VAL 226 HB 0.03 0.12 0.09 -0.04 2.12 2.32 3kznA1 VAL 226 HG13 0.02 -0.02 -0.48 -0.04 0.97 0.44 3kznA1 VAL 226 HG23 0.02 -0.01 -0.16 -0.04 0.95 0.76 3kznA1 ALA 227 H 0.02 0.45 -0.18 -0.55 8.40 8.14 3kznA1 ALA 227 HA 0.01 0.03 0.37 -0.75 4.34 4.00 3kznA1 ALA 227 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 3kznA1 GLU 228 H 0.01 0.28 -0.39 -0.55 8.60 7.95 3kznA1 GLU 228 HA -0.00 0.10 0.74 -0.75 4.29 4.38 3kznA1 GLU 228 HB2 -0.00 0.07 0.14 -0.04 2.09 2.25 3kznA1 GLU 228 HB3 -0.01 -0.07 0.05 -0.04 1.99 1.92 3kznA1 GLU 228 HG2 -0.00 -0.05 0.00 -0.04 2.34 2.25 3kznA1 GLU 228 HG3 0.00 0.04 -0.03 -0.04 2.34 2.31 3kznA1 SER 229 H 0.00 0.53 0.09 -0.55 8.46 8.53 3kznA1 SER 229 HA -0.01 0.12 0.84 -0.75 4.49 4.69 3kznA1 SER 229 HB2 -0.01 0.07 0.14 -0.04 3.95 4.12 3kznA1 SER 229 HB3 -0.01 -0.07 -0.02 -0.04 3.93 3.78 3kznA1 GLY 230 H 0.00 0.58 0.05 -0.55 8.43 8.52 3kznA1 GLY 230 HA2 0.00 0.01 0.30 -0.51 4.01 3.81 3kznA1 GLY 230 HA3 -0.00 0.09 0.68 -0.51 4.01 4.27 3kznA1 GLY 231 H 0.00 -0.01 0.01 -0.55 8.43 7.88 3kznA1 GLY 231 HA2 0.00 0.17 0.55 -0.51 4.01 4.23 3kznA1 GLY 231 HA3 0.00 0.08 0.12 -0.51 4.01 3.70 3kznA1 SER 232 H 0.02 0.47 0.29 -0.55 8.46 8.69 3kznA1 SER 232 HA 0.02 0.07 0.51 -0.75 4.49 4.33 3kznA1 SER 232 HB2 0.03 -0.03 0.04 -0.04 3.95 3.95 3kznA1 SER 232 HB3 0.02 0.19 -0.16 -0.04 3.93 3.94 3kznA1 LEU 233 H 0.03 0.23 0.17 -0.55 8.37 8.25 3kznA1 LEU 233 HA 0.05 0.30 1.00 -0.75 4.35 4.95 3kznA1 LEU 233 HB2 0.04 0.03 -0.15 -0.04 1.64 1.53 3kznA1 LEU 233 HB3 0.04 -0.03 0.06 -0.04 1.64 1.67 3kznA1 LEU 233 HG 0.05 -0.03 -0.29 -0.04 1.64 1.33 3kznA1 LEU 233 HD13 0.07 0.00 -0.03 -0.04 0.93 0.93 3kznA1 LEU 233 HD23 0.05 -0.04 -0.10 -0.04 0.89 0.76 3kznA1 GLN 234 H 0.06 0.48 0.30 -0.55 8.47 8.75 3kznA1 GLN 234 HA 0.03 0.08 0.80 -0.75 4.36 4.52 3kznA1 GLN 234 HB2 0.03 0.06 -0.22 -0.04 2.15 1.98 3kznA1 GLN 234 HB3 0.04 0.06 -0.02 -0.04 2.02 2.06 3kznA1 GLN 234 HG2 0.02 0.04 -0.32 -0.04 2.40 2.10 3kznA1 GLN 234 HG3 0.02 -0.02 0.04 -0.04 2.39 2.39 3kznA1 GLN 234 HE21 0.03 0.02 -0.13 -0.04 6.97 6.85 3kznA1 GLN 234 HE22 0.02 -0.05 -0.23 -0.04 7.69 7.39 3kznA1 VAL 235 H 0.01 0.20 0.19 -0.55 8.24 8.09 3kznA1 VAL 235 HA 0.03 0.21 1.02 -0.75 4.13 4.63 3kznA1 VAL 235 HB -0.02 -0.02 0.12 -0.04 2.12 2.16 3kznA1 VAL 235 HG13 -0.10 0.01 -0.10 -0.04 0.97 0.74 3kznA1 VAL 235 HG23 0.05 -0.01 -0.04 -0.04 0.95 0.90 3kznA1 SER 236 H -0.04 0.76 0.32 -0.55 8.46 8.95 3kznA1 SER 236 HA -0.14 0.13 0.83 -0.75 4.49 4.55 3kznA1 SER 236 HB2 0.01 0.10 -0.22 -0.04 3.95 3.80 3kznA1 SER 236 HB3 0.04 0.04 -0.13 -0.04 3.93 3.83 3kznA1 HIS 237 H 0.01 0.13 0.14 -0.55 8.41 8.15 3kznA1 HIS 237 HA 0.15 0.45 0.89 -0.75 4.63 5.37 3kznA1 HIS 237 HB2 0.09 -0.06 0.05 -0.04 3.26 3.29 3kznA1 HIS 237 HB3 0.09 0.17 0.19 -0.04 3.20 3.61 3kznA1 HIS 237 HD2 0.05 0.01 -0.07 -0.04 6.97 6.92 3kznA1 HIS 237 HE1 0.05 0.01 -0.53 -0.04 7.75 7.23 3kznA1 ASP 238 H 0.11 0.08 -0.04 -0.55 8.40 7.99 3kznA1 ASP 238 HA 0.13 0.21 0.94 -0.75 4.63 5.15 3kznA1 ASP 238 HB2 0.09 0.07 0.01 -0.04 2.71 2.85 3kznA1 ASP 238 HB3 0.07 0.01 0.14 -0.04 2.70 2.88 3kznA1 ILE 239 H 0.03 0.25 0.04 -0.55 8.25 8.02 3kznA1 ILE 239 HA 0.07 0.11 0.25 -0.75 4.18 3.85 3kznA1 ILE 239 HB -0.08 -0.07 0.12 -0.04 1.89 1.82 3kznA1 ILE 239 HG12 -0.68 0.06 -0.06 -0.04 1.49 0.76 3kznA1 ILE 239 HG13 -0.33 -0.00 -0.01 -0.04 1.21 0.83 3kznA1 ILE 239 HG23 -0.14 0.03 -0.18 -0.04 0.93 0.60 3kznA1 ILE 239 HD13 -0.51 0.02 -0.07 -0.04 0.88 0.28 3kznA1 ASP 240 H 0.02 0.10 -0.05 -0.55 8.40 7.91 3kznA1 ASP 240 HA 0.04 0.11 0.36 -0.75 4.63 4.38 3kznA1 ASP 240 HB2 0.02 -0.05 0.06 -0.04 2.71 2.70 3kznA1 ASP 240 HB3 0.02 0.09 -0.04 -0.04 2.70 2.73 3kznA1 SER 241 H 0.06 0.03 -0.27 -0.55 8.46 7.74 3kznA1 SER 241 HA 0.05 0.11 0.41 -0.75 4.49 4.32 3kznA1 SER 241 HB2 0.05 0.07 0.01 -0.04 3.95 4.03 3kznA1 SER 241 HB3 0.05 -0.06 0.04 -0.04 3.93 3.92 3kznA1 ALA 242 H 0.10 0.25 -0.30 -0.55 8.40 7.90 3kznA1 ALA 242 HA 0.05 0.07 0.36 -0.75 4.34 4.06 3kznA1 ALA 242 HB3 0.07 -0.01 -0.03 -0.04 1.41 1.40 3kznA1 TYR 243 H 0.30 0.47 -0.04 -0.55 8.29 8.46 3kznA1 TYR 243 HA 0.03 0.01 0.30 -0.75 4.56 4.15 3kznA1 TYR 243 HB2 0.00 0.01 0.05 -0.04 3.06 3.08 3kznA1 TYR 243 HB3 0.01 0.05 -0.12 -0.04 2.98 2.89 3kznA1 TYR 243 HD2 -0.00 0.15 -0.11 -0.04 7.15 7.15 3kznA1 TYR 243 HE2 -0.02 -0.02 -0.12 -0.04 6.85 6.65 3kznA1 ALA 244 H 0.12 0.29 -0.40 -0.55 8.40 7.87 3kznA1 ALA 244 HA 0.08 0.16 0.34 -0.75 4.34 4.17 3kznA1 ALA 244 HB3 0.06 0.02 0.08 -0.04 1.41 1.53 3kznA1 GLY 245 H 0.07 0.54 0.35 -0.55 8.43 8.84 3kznA1 GLY 245 HA2 0.06 -0.02 0.33 -0.51 4.01 3.87 3kznA1 GLY 245 HA3 0.05 0.03 0.44 -0.51 4.01 4.02 3kznA1 ALA 246 H 0.07 0.62 -0.26 -0.55 8.40 8.28 3kznA1 ALA 246 HA 0.04 0.04 0.41 -0.75 4.34 4.07 3kznA1 ALA 246 HB3 0.00 0.02 0.01 -0.04 1.41 1.41 3kznA1 ASP 247 H 0.07 0.56 0.44 -0.55 8.40 8.92 3kznA1 ASP 247 HA 0.17 0.20 0.80 -0.75 4.63 5.04 3kznA1 ASP 247 HB2 0.06 0.01 0.14 -0.04 2.71 2.89 3kznA1 ASP 247 HB3 0.20 0.01 0.09 -0.04 2.70 2.96 3kznA1 VAL 248 H 0.05 0.38 0.32 -0.55 8.24 8.44 3kznA1 VAL 248 HA 0.08 0.25 0.88 -0.75 4.13 4.58 3kznA1 VAL 248 HB 0.02 -0.08 0.02 -0.04 2.12 2.04 3kznA1 VAL 248 HG13 -0.02 -0.02 -0.23 -0.04 0.97 0.66 3kznA1 VAL 248 HG23 0.32 0.01 -0.25 -0.04 0.95 0.98 3kznA1 VAL 249 H 0.04 0.60 0.21 -0.55 8.24 8.54 3kznA1 VAL 249 HA -0.14 0.26 1.00 -0.75 4.13 4.49 3kznA1 VAL 249 HB 0.24 0.01 0.13 -0.04 2.12 2.46 3kznA1 VAL 249 HG13 0.11 -0.03 -0.15 -0.04 0.97 0.85 3kznA1 VAL 249 HG23 -0.06 -0.00 -0.24 -0.04 0.95 0.61 3kznA1 TYR 250 H -0.07 0.75 0.30 -0.55 8.29 8.72 3kznA1 TYR 250 HA -0.15 0.21 1.00 -0.75 4.56 4.87 3kznA1 TYR 250 HB2 -0.09 -0.00 -0.11 -0.04 3.06 2.82 3kznA1 TYR 250 HB3 -0.05 -0.05 0.09 -0.04 2.98 2.94 3kznA1 TYR 250 HD2 -0.09 -0.01 -0.17 -0.04 7.15 6.85 3kznA1 TYR 250 HE2 -0.22 -0.05 -0.26 -0.04 6.85 6.28 3kznA1 ALA 251 H -0.16 0.37 0.29 -0.55 8.40 8.35 3kznA1 ALA 251 HA 0.09 0.44 1.04 -0.75 4.34 5.16 3kznA1 ALA 251 HB3 0.27 -0.02 0.01 -0.04 1.41 1.63 3kznA1 LYS 252 H 0.05 0.68 0.26 -0.55 8.42 8.86 3kznA1 LYS 252 HA -0.04 0.00 0.50 -0.75 4.32 4.03 3kznA1 LYS 252 HB2 -0.21 0.07 -0.22 -0.04 1.87 1.47 3kznA1 LYS 252 HB3 0.26 -0.00 -0.14 -0.04 1.79 1.87 3kznA1 LYS 252 HG2 0.07 -0.25 -0.13 -0.04 1.46 1.11 3kznA1 LYS 252 HG3 0.25 0.24 -0.22 -0.04 1.46 1.68 3kznA1 LYS 252 HD2 -0.07 -0.01 0.14 -0.04 1.69 1.70 3kznA1 LYS 252 HD3 -0.25 -0.06 0.03 -0.04 1.68 1.36 3kznA1 LYS 252 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 3kznA1 LYS 252 HE3 0.04 -0.17 -0.01 -0.04 2.99 2.82 3kznA1 SER 253 H -0.04 0.13 0.13 -0.55 8.46 8.13 3kznA1 SER 253 HA -1.04 0.14 0.99 -0.75 4.49 3.83 3kznA1 SER 253 HB2 -0.48 0.07 -0.19 -0.04 3.95 3.31 3kznA1 SER 253 HB3 -0.24 -0.09 -0.00 -0.04 3.93 3.56 3kznA1 TRP 254 H -0.14 0.35 0.22 -0.55 7.97 7.85 3kznA1 TRP 254 HA 0.04 -0.01 0.44 -0.75 4.62 4.34 3kznA1 TRP 254 HB2 0.12 -0.00 -0.14 -0.04 3.23 3.17 3kznA1 TRP 254 HB3 0.09 0.08 -0.29 -0.04 3.23 3.07 3kznA1 TRP 254 HD1 0.20 0.17 -0.49 -0.04 7.22 7.06 3kznA1 TRP 254 HE1 0.19 0.27 -0.02 -0.04 10.20 10.61 3kznA1 TRP 254 HE3 0.10 -0.05 -0.47 -0.04 7.59 7.12 3kznA1 TRP 254 HZ2 0.19 0.12 -0.04 -0.04 7.44 7.67 3kznA1 TRP 254 HZ3 0.14 0.06 -0.18 -0.04 7.13 7.12 3kznA1 TRP 254 HH2 0.23 0.07 -0.13 -0.04 7.19 7.32 3kznA1 GLY 255 H 0.31 0.63 0.20 -0.55 8.43 9.02 3kznA1 GLY 255 HA2 0.29 0.10 0.61 -0.51 4.01 4.50 3kznA1 GLY 255 HA3 0.09 0.02 0.26 -0.51 4.01 3.87 3kznA1 ALA 256 H 0.21 0.13 0.12 -0.55 8.40 8.31 3kznA1 ALA 256 HA -0.06 0.12 0.40 -0.75 4.34 4.04 3kznA1 ALA 256 HB3 -0.56 0.03 0.02 -0.04 1.41 0.86 3kznA1 LEU 257 H 0.06 0.25 0.22 -0.55 8.37 8.35 3kznA1 LEU 257 HA 0.13 -0.03 0.33 -0.75 4.35 4.03 3kznA1 LEU 257 HB2 -0.16 0.17 0.11 -0.04 1.64 1.72 3kznA1 LEU 257 HB3 -0.47 -0.11 0.03 -0.04 1.64 1.05 3kznA1 LEU 257 HG -0.22 0.14 0.10 -0.04 1.64 1.62 3kznA1 LEU 257 HD13 -0.35 -0.02 0.00 -0.04 0.93 0.52 3kznA1 LEU 257 HD23 -1.39 -0.03 0.05 -0.04 0.89 -0.51 3kznA1 PRO 258 HA -0.14 0.04 0.47 -0.51 4.44 4.30 3kznA1 PRO 258 HB2 -0.40 0.05 0.01 -0.04 2.28 1.90 3kznA1 PRO 258 HB3 -0.14 0.01 0.09 -0.04 2.02 1.94 3kznA1 PRO 258 HG2 0.10 0.01 -0.07 -0.04 2.03 2.03 3kznA1 PRO 258 HG3 -0.04 0.01 0.07 -0.04 2.03 2.03 3kznA1 PRO 258 HD2 -0.01 0.08 -0.04 -0.04 3.68 3.67 3kznA1 PRO 258 HD3 -0.05 0.12 0.11 -0.04 3.65 3.80 3kznA1 PHE 259 H 0.08 0.48 -0.61 -0.55 8.34 7.73 3kznA1 PHE 259 HA -0.30 0.27 0.85 -0.75 4.62 4.69 3kznA1 PHE 259 HB2 -0.36 0.06 0.01 -0.04 3.15 2.82 3kznA1 PHE 259 HB3 -0.50 0.02 0.03 -0.04 3.06 2.57 3kznA1 PHE 259 HD2 -0.13 0.11 -0.05 -0.04 7.28 7.17 3kznA1 PHE 259 HE2 -0.07 -0.03 -0.10 -0.04 7.38 7.15 3kznA1 PHE 259 HZ -0.03 0.01 -0.08 -0.04 7.32 7.18 3kznA1 PHE 260 H 0.04 0.36 -0.23 -0.55 8.34 7.96 3kznA1 PHE 260 HA -0.67 0.03 0.35 -0.75 4.62 3.58 3kznA1 PHE 260 HB2 -0.01 0.08 0.09 -0.04 3.15 3.27 3kznA1 PHE 260 HB3 0.09 -0.08 -0.43 -0.04 3.06 2.59 3kznA1 PHE 260 HD2 0.16 -0.02 -0.21 -0.04 7.28 7.17 3kznA1 PHE 260 HE2 0.15 -0.02 -0.10 -0.04 7.38 7.38 3kznA1 PHE 260 HZ -0.03 -0.03 -0.02 -0.04 7.32 7.20 3kznA1 GLY 261 H -0.25 0.33 0.28 -0.55 8.43 8.24 3kznA1 GLY 261 HA2 0.04 -0.05 0.51 -0.51 4.01 4.01 3kznA1 GLY 261 HA3 0.00 0.24 0.61 -0.51 4.01 4.35 3kznA1 ASN 262 H -0.73 0.45 -0.38 -0.55 8.53 7.32 3kznA1 ASN 262 HA -0.05 0.04 0.61 -0.75 4.76 4.60 3kznA1 ASN 262 HB2 -0.10 0.11 -0.20 -0.04 2.88 2.65 3kznA1 ASN 262 HB3 -0.17 0.05 -0.03 -0.04 2.79 2.60 3kznA1 ASN 262 HD21 0.04 -0.02 0.05 -0.04 7.03 7.06 3kznA1 ASN 262 HD22 0.02 0.01 0.12 -0.04 7.74 7.85 3kznA1 TRP 263 H 0.02 0.13 0.09 -0.55 7.97 7.67 3kznA1 TRP 263 HA 0.07 0.14 0.60 -0.75 4.62 4.68 3kznA1 TRP 263 HB2 -0.00 0.02 0.10 -0.04 3.23 3.31 3kznA1 TRP 263 HB3 -0.03 0.02 0.12 -0.04 3.23 3.29 3kznA1 TRP 263 HD1 -0.02 0.03 0.09 -0.04 7.22 7.29 3kznA1 TRP 263 HE1 -0.10 0.36 0.23 -0.04 10.20 10.65 3kznA1 TRP 263 HE3 -0.02 -0.04 0.03 -0.04 7.59 7.51 3kznA1 TRP 263 HZ2 -1.37 -0.12 -0.09 -0.04 7.44 5.82 3kznA1 TRP 263 HZ3 0.04 -0.14 -0.09 -0.04 7.13 6.90 3kznA1 TRP 263 HH2 -0.06 0.03 -0.38 -0.04 7.19 6.74 3kznA1 GLU 264 H 0.15 0.09 -0.14 -0.55 8.60 8.16 3kznA1 GLU 264 HA 0.11 0.07 0.42 -0.75 4.29 4.13 3kznA1 GLU 264 HB2 0.08 0.05 0.10 -0.04 2.09 2.28 3kznA1 GLU 264 HB3 0.07 0.03 0.03 -0.04 1.99 2.07 3kznA1 GLU 264 HG2 0.10 -0.08 0.08 -0.04 2.34 2.40 3kznA1 GLU 264 HG3 0.07 0.05 0.05 -0.04 2.34 2.46 3kznA1 PRO 265 HA 0.05 0.10 0.51 -0.51 4.44 4.60 3kznA1 PRO 265 HB2 0.21 0.02 0.02 -0.04 2.28 2.49 3kznA1 PRO 265 HB3 0.11 0.01 0.08 -0.04 2.02 2.18 3kznA1 PRO 265 HG2 0.40 0.15 0.01 -0.04 2.03 2.55 3kznA1 PRO 265 HG3 0.19 0.04 0.04 -0.04 2.03 2.25 3kznA1 PRO 265 HD2 0.12 -0.00 -0.26 -0.04 3.68 3.50 3kznA1 PRO 265 HD3 0.09 0.09 0.06 -0.04 3.65 3.85 3kznA1 GLU 266 H 0.02 0.25 -0.52 -0.55 8.60 7.79 3kznA1 GLU 266 HA -0.60 0.06 0.56 -0.75 4.29 3.55 3kznA1 GLU 266 HB2 -0.30 0.07 0.12 -0.04 2.09 1.94 3kznA1 GLU 266 HB3 0.25 0.12 0.11 -0.04 1.99 2.42 3kznA1 GLU 266 HG2 -0.39 -0.03 0.13 -0.04 2.34 2.02 3kznA1 GLU 266 HG3 -0.06 -0.02 0.06 -0.04 2.34 2.28 3kznA1 LYS 267 H 0.06 0.43 -0.14 -0.55 8.42 8.21 3kznA1 LYS 267 HA 0.08 0.03 0.44 -0.75 4.32 4.12 3kznA1 LYS 267 HB2 0.06 0.21 0.23 -0.04 1.87 2.33 3kznA1 LYS 267 HB3 0.06 -0.04 0.04 -0.04 1.79 1.80 3kznA1 LYS 267 HG2 0.06 0.00 0.09 -0.04 1.46 1.57 3kznA1 LYS 267 HG3 0.10 0.18 0.13 -0.04 1.46 1.83 3kznA1 LYS 267 HD2 0.06 0.01 0.08 -0.04 1.69 1.80 3kznA1 LYS 267 HD3 0.04 -0.01 0.05 -0.04 1.68 1.72 3kznA1 LYS 267 HE2 0.03 -0.01 0.01 -0.04 2.99 2.97 3kznA1 LYS 267 HE3 0.02 0.01 0.03 -0.04 2.99 3.00 3kznA1 PRO 268 HA 0.04 0.06 0.43 -0.51 4.44 4.45 3kznA1 PRO 268 HB2 0.02 0.03 -0.01 -0.04 2.28 2.27 3kznA1 PRO 268 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 3kznA1 PRO 268 HG2 0.01 0.17 0.01 -0.04 2.03 2.18 3kznA1 PRO 268 HG3 0.02 0.00 0.06 -0.04 2.03 2.08 3kznA1 PRO 268 HD2 0.02 0.03 -0.15 -0.04 3.68 3.54 3kznA1 PRO 268 HD3 0.04 0.13 0.15 -0.04 3.65 3.92 3kznA1 ILE 269 H -0.00 0.22 -0.67 -0.55 8.25 7.25 3kznA1 ILE 269 HA 0.06 0.08 0.48 -0.75 4.18 4.04 3kznA1 ILE 269 HB -0.07 0.15 0.18 -0.04 1.89 2.11 3kznA1 ILE 269 HG12 0.02 -0.04 0.00 -0.04 1.49 1.43 3kznA1 ILE 269 HG13 -0.06 0.19 0.07 -0.04 1.21 1.37 3kznA1 ILE 269 HG23 0.11 -0.03 -0.13 -0.04 0.93 0.84 3kznA1 ILE 269 HD13 -0.22 -0.04 -0.01 -0.04 0.88 0.56 3kznA1 ARG 270 H 0.12 0.57 0.09 -0.55 8.46 8.69 3kznA1 ARG 270 HA 0.15 0.01 0.43 -0.75 4.34 4.17 3kznA1 ARG 270 HB2 0.49 -0.04 0.05 -0.04 1.90 2.36 3kznA1 ARG 270 HB3 0.28 -0.04 0.12 -0.04 1.80 2.11 3kznA1 ARG 270 HG2 0.17 0.13 0.23 -0.04 1.67 2.15 3kznA1 ARG 270 HG3 0.35 0.01 -0.09 -0.04 1.67 1.89 3kznA1 ARG 270 HD2 0.06 0.05 -0.11 -0.04 3.22 3.17 3kznA1 ARG 270 HD3 -0.01 0.22 -0.10 -0.04 3.22 3.29 3kznA1 ASP 271 H 0.16 0.51 -0.28 -0.55 8.40 8.24 3kznA1 ASP 271 HA 0.04 0.01 0.36 -0.75 4.63 4.29 3kznA1 ASP 271 HB2 0.05 0.09 0.05 -0.04 2.71 2.85 3kznA1 ASP 271 HB3 0.00 -0.05 0.07 -0.04 2.70 2.68 3kznA1 GLN 272 H 0.02 0.42 -0.65 -0.55 8.47 7.72 3kznA1 GLN 272 HA -0.13 0.08 0.66 -0.75 4.36 4.23 3kznA1 GLN 272 HB2 -0.32 0.21 0.13 -0.04 2.15 2.12 3kznA1 GLN 272 HB3 -0.42 -0.08 0.14 -0.04 2.02 1.61 3kznA1 GLN 272 HG2 -0.10 -0.07 0.04 -0.04 2.40 2.23 3kznA1 GLN 272 HG3 -0.05 0.34 0.10 -0.04 2.39 2.74 3kznA1 GLN 272 HE21 -0.04 -0.04 0.01 -0.04 6.97 6.86 3kznA1 GLN 272 HE22 -0.07 -0.02 0.03 -0.04 7.69 7.58 3kznA1 TYR 273 H 0.11 0.56 -0.30 -0.55 8.29 8.12 3kznA1 TYR 273 HA 0.02 0.19 1.00 -0.75 4.56 5.02 3kznA1 TYR 273 HB2 -0.23 0.08 0.12 -0.04 3.06 2.99 3kznA1 TYR 273 HB3 -0.40 -0.07 0.17 -0.04 2.98 2.64 3kznA1 TYR 273 HD2 -0.09 0.09 0.02 -0.04 7.15 7.13 3kznA1 TYR 273 HE2 -0.02 0.02 -0.01 -0.04 6.85 6.80 3kznA1 GLN 274 H -0.06 0.31 -0.25 -0.55 8.47 7.93 3kznA1 GLN 274 HA -0.25 0.06 0.42 -0.75 4.36 3.84 3kznA1 GLN 274 HB2 -0.17 0.04 0.05 -0.04 2.15 2.03 3kznA1 GLN 274 HB3 -0.23 0.01 0.03 -0.04 2.02 1.79 3kznA1 GLN 274 HG2 -1.57 -0.03 0.01 -0.04 2.40 0.77 3kznA1 GLN 274 HG3 -0.92 0.04 0.03 -0.04 2.39 1.50 3kznA1 GLN 274 HE21 -0.14 -0.01 0.01 -0.04 6.97 6.79 3kznA1 GLN 274 HE22 -0.26 -0.01 0.00 -0.04 7.69 7.38 3kznA1 HIS 275 H 0.22 0.12 -0.45 -0.55 8.41 7.75 3kznA1 HIS 275 HA 0.02 0.10 0.41 -0.75 4.63 4.40 3kznA1 HIS 275 HB2 -0.00 -0.01 0.12 -0.04 3.26 3.33 3kznA1 HIS 275 HB3 0.00 0.00 0.05 -0.04 3.20 3.22 3kznA1 HIS 275 HD2 0.00 -0.05 -0.10 -0.04 6.97 6.77 3kznA1 HIS 275 HE1 -0.09 0.18 0.14 -0.04 7.75 7.93 3kznA1 PHE 276 H 0.22 0.45 -0.61 -0.55 8.34 7.85 3kznA1 PHE 276 HA 0.02 0.06 0.51 -0.75 4.62 4.44 3kznA1 PHE 276 HB2 0.24 0.19 0.05 -0.04 3.15 3.59 3kznA1 PHE 276 HB3 0.15 0.08 0.05 -0.04 3.06 3.29 3kznA1 PHE 276 HD2 -0.09 0.13 -0.06 -0.04 7.28 7.22 3kznA1 PHE 276 HE2 0.14 -0.01 -0.21 -0.04 7.38 7.26 3kznA1 PHE 276 HZ 0.02 0.11 -0.28 -0.04 7.32 7.14 3kznA1 ILE 277 H 0.07 0.24 -0.43 -0.55 8.25 7.59 3kznA1 ILE 277 HA 0.01 0.03 0.49 -0.75 4.18 3.95 3kznA1 ILE 277 HB 0.01 0.24 0.10 -0.04 1.89 2.19 3kznA1 ILE 277 HG12 -0.06 -0.13 -0.54 -0.04 1.49 0.71 3kznA1 ILE 277 HG13 -0.04 0.12 -0.50 -0.04 1.21 0.75 3kznA1 ILE 277 HG23 -0.01 -0.05 -0.09 -0.04 0.93 0.73 3kznA1 ILE 277 HD13 -0.04 -0.03 -0.52 -0.04 0.88 0.25 3kznA1 VAL 278 H -0.04 0.16 0.25 -0.55 8.24 8.07 3kznA1 VAL 278 HA -0.05 0.12 0.57 -0.75 4.13 4.01 3kznA1 VAL 278 HB -0.33 -0.08 0.21 -0.04 2.12 1.88 3kznA1 VAL 278 HG13 -0.24 -0.00 -0.12 -0.04 0.97 0.56 3kznA1 VAL 278 HG23 0.18 0.03 0.02 -0.04 0.95 1.14 3kznA1 ASP 279 H -0.16 0.21 0.21 -0.55 8.40 8.11 3kznA1 ASP 279 HA -0.13 0.11 0.92 -0.75 4.63 4.78 3kznA1 ASP 279 HB2 -0.08 -0.15 0.16 -0.04 2.71 2.59 3kznA1 ASP 279 HB3 -0.08 0.10 -0.11 -0.04 2.70 2.57 3kznA1 GLU 280 H -0.08 0.14 0.12 -0.55 8.60 8.24 3kznA1 GLU 280 HA -0.07 0.15 0.33 -0.75 4.29 3.95 3kznA1 GLU 280 HB2 -0.05 -0.01 0.07 -0.04 2.09 2.06 3kznA1 GLU 280 HB3 -0.04 0.12 -0.01 -0.04 1.99 2.02 3kznA1 GLU 280 HG2 -0.05 0.10 -0.08 -0.04 2.34 2.27 3kznA1 GLU 280 HG3 -0.06 -0.16 0.06 -0.04 2.34 2.14 3kznA1 ARG 281 H -0.08 0.04 -0.14 -0.55 8.46 7.73 3kznA1 ARG 281 HA -0.06 0.13 0.35 -0.75 4.34 4.00 3kznA1 ARG 281 HB2 -0.07 0.00 0.08 -0.04 1.90 1.87 3kznA1 ARG 281 HB3 -0.10 -0.05 0.05 -0.04 1.80 1.65 3kznA1 ARG 281 HG2 -0.09 0.04 -0.27 -0.04 1.67 1.31 3kznA1 ARG 281 HG3 -0.06 0.03 -0.01 -0.04 1.67 1.60 3kznA1 ARG 281 HD2 -0.05 0.03 -0.04 -0.04 3.22 3.11 3kznA1 ARG 281 HD3 -0.06 -0.02 -0.02 -0.04 3.22 3.08 3kznA1 LYS 282 H -0.20 0.02 -0.24 -0.55 8.42 7.46 3kznA1 LYS 282 HA -0.34 0.08 0.36 -0.75 4.32 3.66 3kznA1 LYS 282 HB2 -0.45 -0.01 0.12 -0.04 1.87 1.49 3kznA1 LYS 282 HB3 -1.71 0.06 -0.04 -0.04 1.79 0.06 3kznA1 LYS 282 HG2 -0.50 -0.01 -0.03 -0.04 1.46 0.87 3kznA1 LYS 282 HG3 -0.29 -0.11 0.03 -0.04 1.46 1.04 3kznA1 LYS 282 HD2 -0.27 -0.03 0.08 -0.04 1.69 1.42 3kznA1 LYS 282 HD3 -0.62 0.01 -0.05 -0.04 1.68 0.97 3kznA1 LYS 282 HE2 -0.21 0.04 -0.01 -0.04 2.99 2.77 3kznA1 LYS 282 HE3 -0.22 -0.15 -0.01 -0.04 2.99 2.57 3kznA1 MET 283 H -0.11 0.39 -0.12 -0.55 8.47 8.09 3kznA1 MET 283 HA 0.15 0.07 0.36 -0.75 4.52 4.34 3kznA1 MET 283 HB2 -0.02 -0.01 0.01 -0.04 2.15 2.09 3kznA1 MET 283 HB3 0.04 0.07 -0.04 -0.04 2.03 2.06 3kznA1 MET 283 HG2 -0.05 0.03 -0.08 -0.04 2.63 2.49 3kznA1 MET 283 HG3 -0.05 -0.03 -0.14 -0.04 2.56 2.31 3kznA1 MET 283 HE3 0.14 0.02 -0.27 -0.04 2.10 1.95 3kznA1 ALA 284 H -0.04 0.38 -0.44 -0.55 8.40 7.76 3kznA1 ALA 284 HA 0.01 0.03 0.42 -0.75 4.34 4.04 3kznA1 ALA 284 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 3kznA1 LEU 285 H 0.01 0.34 -0.50 -0.55 8.37 7.67 3kznA1 LEU 285 HA 0.03 0.05 0.56 -0.75 4.35 4.24 3kznA1 LEU 285 HB2 0.07 0.18 -0.00 -0.04 1.64 1.85 3kznA1 LEU 285 HB3 0.06 -0.08 -0.01 -0.04 1.64 1.57 3kznA1 LEU 285 HG -0.05 0.18 0.05 -0.04 1.64 1.78 3kznA1 LEU 285 HD13 -0.04 -0.03 0.00 -0.04 0.93 0.82 3kznA1 LEU 285 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 3kznA1 THR 286 H 0.09 0.26 -0.33 -0.55 8.28 7.76 3kznA1 THR 286 HA 0.10 0.07 0.62 -0.75 4.39 4.42 3kznA1 THR 286 HB 0.10 0.25 0.09 -0.04 4.32 4.73 3kznA1 THR 286 HG23 0.21 0.02 0.00 -0.04 1.22 1.42 3kznA1 ASN 287 H 0.08 0.67 -0.06 -0.55 8.53 8.67 3kznA1 ASN 287 HA 0.06 0.09 0.60 -0.75 4.76 4.76 3kznA1 ASN 287 HB2 0.06 -0.04 0.06 -0.04 2.88 2.92 3kznA1 ASN 287 HB3 0.09 0.13 -0.00 -0.04 2.79 2.96 3kznA1 ASN 287 HD21 0.07 -0.04 0.03 -0.04 7.03 7.05 3kznA1 ASN 287 HD22 0.09 0.02 0.04 -0.04 7.74 7.85 3kznA1 ASN 288 H 0.07 0.42 -0.38 -0.55 8.53 8.09 3kznA1 ASN 288 HA 0.06 -0.02 0.23 -0.75 4.76 4.29 3kznA1 ASN 288 HB2 0.06 -0.07 -0.08 -0.04 2.88 2.75 3kznA1 ASN 288 HB3 0.08 0.20 0.01 -0.04 2.79 3.05 3kznA1 ASN 288 HD21 0.06 -0.05 0.03 -0.04 7.03 7.03 3kznA1 ASN 288 HD22 0.07 0.05 0.06 -0.04 7.74 7.88 3kznA1 GLY 289 H 0.09 -0.06 -0.40 -0.55 8.43 7.51 3kznA1 GLY 289 HA2 0.15 0.21 0.41 -0.51 4.01 4.27 3kznA1 GLY 289 HA3 0.11 -0.05 -0.01 -0.51 4.01 3.55 3kznA1 VAL 290 H 0.05 0.43 0.29 -0.55 8.24 8.46 3kznA1 VAL 290 HA -0.04 0.23 0.81 -0.75 4.13 4.37 3kznA1 VAL 290 HB -0.22 -0.07 0.10 -0.04 2.12 1.89 3kznA1 VAL 290 HG13 -0.99 0.03 0.06 -0.04 0.97 0.02 3kznA1 VAL 290 HG23 -0.11 0.00 0.10 -0.04 0.95 0.91 3kznA1 PHE 291 H 0.11 0.61 0.38 -0.55 8.34 8.88 3kznA1 PHE 291 HA 0.06 0.35 1.03 -0.75 4.62 5.31 3kznA1 PHE 291 HB2 0.05 0.02 -0.09 -0.04 3.15 3.10 3kznA1 PHE 291 HB3 0.03 0.01 -0.00 -0.04 3.06 3.05 3kznA1 PHE 291 HD2 0.05 0.05 -0.10 -0.04 7.28 7.25 3kznA1 PHE 291 HE2 0.03 -0.05 -0.10 -0.04 7.38 7.22 3kznA1 PHE 291 HZ 0.01 -0.04 -0.09 -0.04 7.32 7.16 3kznA1 SER 292 H -0.65 0.58 0.41 -0.55 8.46 8.25 3kznA1 SER 292 HA -0.37 -0.00 0.59 -0.75 4.49 3.95 3kznA1 SER 292 HB2 0.01 0.08 -0.26 -0.04 3.95 3.73 3kznA1 SER 292 HB3 0.27 0.01 -0.10 -0.04 3.93 4.07 3kznA1 HIS 293 H -0.06 0.34 0.22 -0.55 8.41 8.37 3kznA1 HIS 293 HA -0.57 0.22 0.66 -0.75 4.63 4.18 3kznA1 HIS 293 HB2 -0.23 0.10 -0.14 -0.04 3.26 2.95 3kznA1 HIS 293 HB3 -0.10 -0.04 -0.04 -0.04 3.20 2.99 3kznA1 HIS 293 HD2 -0.10 0.07 -0.12 -0.04 6.97 6.78 3kznA1 HIS 293 HE1 -0.02 0.22 -0.16 -0.04 7.75 7.75 3kznA1 CYS 294 H -0.80 0.21 0.12 -0.55 8.50 7.48 3kznA1 CYS 294 HA 0.01 0.09 0.42 -0.75 4.58 4.34 3kznA1 CYS 294 HB2 -0.05 0.01 0.08 -0.04 2.97 2.97 3kznA1 CYS 294 HB3 -0.11 -0.05 0.07 -0.04 2.97 2.84 3kznA1 LEU 295 H 0.54 -0.05 -0.38 -0.55 8.37 7.93 3kznA1 LEU 295 HA 0.24 -0.09 0.03 -0.75 4.35 3.77 3kznA1 LEU 295 HB2 0.08 0.24 0.27 -0.04 1.64 2.20 3kznA1 LEU 295 HB3 0.08 -0.09 0.09 -0.04 1.64 1.67 3kznA1 LEU 295 HG 0.09 0.15 -0.48 -0.04 1.64 1.36 3kznA1 LEU 295 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.85 3kznA1 LEU 295 HD23 0.10 -0.04 -0.10 -0.04 0.89 0.80 3kznA1 PRO 296 HA 0.06 0.04 0.36 -0.51 4.44 4.39 3kznA1 PRO 296 HB2 0.03 0.06 -0.06 -0.04 2.28 2.26 3kznA1 PRO 296 HB3 0.04 0.02 0.08 -0.04 2.02 2.12 3kznA1 PRO 296 HG2 0.08 0.01 0.07 -0.04 2.03 2.15 3kznA1 PRO 296 HG3 0.05 0.03 0.07 -0.04 2.03 2.14 3kznA1 PRO 296 HD2 0.12 0.11 0.38 -0.04 3.68 4.25 3kznA1 PRO 296 HD3 0.08 0.05 0.16 -0.04 3.65 3.90 3kznA1 LEU 297 H -0.02 0.21 0.11 -0.55 8.37 8.13 3kznA1 LEU 297 HA -0.20 0.20 1.00 -0.75 4.35 4.60 3kznA1 LEU 297 HB2 -0.52 -0.07 -0.11 -0.04 1.64 0.90 3kznA1 LEU 297 HB3 -0.11 -0.01 0.04 -0.04 1.64 1.52 3kznA1 LEU 297 HG -0.28 0.06 -0.12 -0.04 1.64 1.26 3kznA1 LEU 297 HD13 -0.23 0.00 -0.09 -0.04 0.93 0.57 3kznA1 LEU 297 HD23 -0.06 0.00 -0.48 -0.04 0.89 0.31 3kznA1 ARG 298 H -0.11 0.19 0.10 -0.55 8.46 8.08 3kznA1 ARG 298 HA -0.07 0.06 0.60 -0.75 4.34 4.18 3kznA1 ARG 298 HB2 -0.14 -0.00 0.19 -0.04 1.90 1.91 3kznA1 ARG 298 HB3 -0.11 0.09 0.00 -0.04 1.80 1.74 3kznA1 ARG 298 HG2 -0.10 0.03 -0.01 -0.04 1.67 1.55 3kznA1 ARG 298 HG3 -0.07 -0.04 -0.03 -0.04 1.67 1.48 3kznA1 ARG 298 HD2 -0.52 -0.00 0.06 -0.04 3.22 2.71 3kznA1 ARG 298 HD3 -0.29 0.03 0.02 -0.04 3.22 2.94 3kznA1 ARG 299 H -0.05 0.14 0.19 -0.55 8.46 8.19 3kznA1 ARG 299 HA -0.05 0.18 0.46 -0.75 4.34 4.18 3kznA1 ARG 299 HB2 -0.03 -0.01 0.14 -0.04 1.90 1.95 3kznA1 ARG 299 HB3 -0.03 -0.05 -0.01 -0.04 1.80 1.66 3kznA1 ARG 299 HG2 -0.02 0.01 -0.02 -0.04 1.67 1.59 3kznA1 ARG 299 HG3 -0.03 0.06 0.03 -0.04 1.67 1.70 3kznA1 ARG 299 HD2 -0.02 0.00 0.04 -0.04 3.22 3.20 3kznA1 ARG 299 HD3 -0.02 -0.04 0.01 -0.04 3.22 3.14 3kznA1 ASN 300 H -0.05 0.69 0.33 -0.55 8.53 8.95 3kznA1 ASN 300 HA -0.05 -0.11 0.16 -0.75 4.76 4.01 3kznA1 ASN 300 HB2 -0.04 0.27 0.05 -0.04 2.88 3.12 3kznA1 ASN 300 HB3 -0.03 -0.01 0.18 -0.04 2.79 2.89 3kznA1 ASN 300 HD21 -0.03 -0.04 -0.03 -0.04 7.03 6.89 3kznA1 ASN 300 HD22 -0.03 0.13 -0.13 -0.04 7.74 7.66 3kznA1 VAL 301 H -0.05 0.36 -0.27 -0.55 8.24 7.73 3kznA1 VAL 301 HA 0.01 0.14 0.59 -0.75 4.13 4.11 3kznA1 VAL 301 HB -0.08 0.12 -0.05 -0.04 2.12 2.08 3kznA1 VAL 301 HG13 0.01 0.02 -0.03 -0.04 0.97 0.92 3kznA1 VAL 301 HG23 -0.03 0.02 -0.26 -0.04 0.95 0.63 3kznA1 ALA 303 HA -0.13 0.06 0.38 -0.75 4.34 3.89 3kznA1 ALA 303 HB3 -0.18 -0.01 0.04 -0.04 1.41 1.22 3kznA1 THR 304 H -0.13 0.47 0.18 -0.55 8.28 8.25 3kznA1 THR 304 HA -0.06 0.08 0.57 -0.75 4.39 4.23 3kznA1 THR 304 HB -0.06 -0.05 0.16 -0.04 4.32 4.33 3kznA1 THR 304 HG23 -0.07 0.06 -0.03 -0.04 1.22 1.15 3kznA1 ASP 305 H -0.04 0.20 0.19 -0.55 8.40 8.20 3kznA1 ASP 305 HA -0.03 0.11 0.39 -0.75 4.63 4.35 3kznA1 ASP 305 HB2 -0.03 -0.04 0.14 -0.04 2.71 2.74 3kznA1 ASP 305 HB3 -0.02 0.09 -0.01 -0.04 2.70 2.72 3kznA1 ALA 306 H -0.04 0.04 -0.17 -0.55 8.40 7.67 3kznA1 ALA 306 HA -0.02 0.14 0.30 -0.75 4.34 4.01 3kznA1 ALA 306 HB3 -0.04 0.00 0.02 -0.04 1.41 1.35 3kznA1 VAL 307 H -0.09 0.05 -0.34 -0.55 8.24 7.31 3kznA1 VAL 307 HA -0.08 0.11 0.41 -0.75 4.13 3.81 3kznA1 VAL 307 HB -0.25 0.07 0.06 -0.04 2.12 1.96 3kznA1 VAL 307 HG13 -0.62 0.02 -0.24 -0.04 0.97 0.08 3kznA1 VAL 307 HG23 -0.17 -0.02 -0.31 -0.04 0.95 0.41 3kznA1 MET 308 H -0.06 0.48 -0.12 -0.55 8.47 8.23 3kznA1 MET 308 HA 0.13 0.00 0.34 -0.75 4.52 4.24 3kznA1 MET 308 HB2 -0.01 0.02 0.07 -0.04 2.15 2.19 3kznA1 MET 308 HB3 0.03 0.00 -0.08 -0.04 2.03 1.94 3kznA1 MET 308 HG2 0.04 0.01 -0.10 -0.04 2.63 2.54 3kznA1 MET 308 HG3 0.02 -0.03 -0.09 -0.04 2.56 2.42 3kznA1 MET 308 HE3 0.03 -0.02 -0.04 -0.04 2.10 2.04 3kznA1 ASP 309 H -0.00 0.50 -0.24 -0.55 8.40 8.12 3kznA1 ASP 309 HA 0.03 0.17 0.78 -0.75 4.63 4.85 3kznA1 ASP 309 HB2 -0.00 0.02 0.02 -0.04 2.71 2.71 3kznA1 ASP 309 HB3 0.01 -0.03 0.13 -0.04 2.70 2.76 3kznA1 SER 310 H 0.02 0.24 -0.52 -0.55 8.46 7.65 3kznA1 SER 310 HA 0.01 0.07 0.51 -0.75 4.49 4.33 3kznA1 SER 310 HB2 -0.00 0.06 0.16 -0.04 3.95 4.13 3kznA1 SER 310 HB3 0.03 0.23 0.16 -0.04 3.93 4.31 3kznA1 PRO 311 HA 0.02 0.12 0.46 -0.51 4.44 4.54 3kznA1 PRO 311 HB2 0.02 0.06 0.06 -0.04 2.28 2.38 3kznA1 PRO 311 HB3 0.02 0.01 0.14 -0.04 2.02 2.15 3kznA1 PRO 311 HG2 0.02 0.05 0.04 -0.04 2.03 2.10 3kznA1 PRO 311 HG3 0.02 0.02 0.08 -0.04 2.03 2.11 3kznA1 PRO 311 HD2 0.01 0.04 0.25 -0.04 3.68 3.94 3kznA1 PRO 311 HD3 0.01 0.15 0.22 -0.04 3.65 3.99 3kznA1 ASN 312 H 0.03 -0.01 -0.53 -0.55 8.53 7.47 3kznA1 ASN 312 HA -0.01 0.20 0.59 -0.75 4.76 4.79 3kznA1 ASN 312 HB2 0.04 -0.09 -0.01 -0.04 2.88 2.78 3kznA1 ASN 312 HB3 0.02 0.10 0.13 -0.04 2.79 3.01 3kznA1 ASN 312 HD21 0.05 -0.03 -0.10 -0.04 7.03 6.91 3kznA1 ASN 312 HD22 0.04 0.35 -0.30 -0.04 7.74 7.79 3kznA1 CYS 313 H 0.05 0.56 -0.33 -0.55 8.50 8.24 3kznA1 CYS 313 HA 0.15 0.16 0.90 -0.75 4.58 5.04 3kznA1 CYS 313 HB2 0.20 0.13 0.11 -0.04 2.97 3.37 3kznA1 CYS 313 HB3 0.10 0.20 0.17 -0.04 2.97 3.39 3kznA1 ILE 314 H -0.01 0.59 0.34 -0.55 8.25 8.62 3kznA1 ILE 314 HA 0.00 0.25 0.93 -0.75 4.18 4.61 3kznA1 ILE 314 HB -0.02 -0.09 0.16 -0.04 1.89 1.89 3kznA1 ILE 314 HG12 -0.08 0.17 -0.00 -0.04 1.49 1.54 3kznA1 ILE 314 HG13 -0.01 -0.14 -0.19 -0.04 1.21 0.83 3kznA1 ILE 314 HG23 -0.14 0.07 -0.14 -0.04 0.93 0.68 3kznA1 ILE 314 HD13 -0.10 0.01 -0.16 -0.04 0.88 0.58 3kznA1 ALA 315 H 0.02 0.24 -0.06 -0.55 8.40 8.06 3kznA1 ALA 315 HA 0.04 0.04 0.44 -0.75 4.34 4.10 3kznA1 ALA 315 HB3 0.03 0.03 0.11 -0.04 1.41 1.53 3kznA1 ILE 316 H 0.03 0.22 -0.23 -0.55 8.25 7.73 3kznA1 ILE 316 HA 0.03 0.08 0.49 -0.75 4.18 4.03 3kznA1 ILE 316 HB 0.03 0.08 0.03 -0.04 1.89 1.98 3kznA1 ILE 316 HG12 0.03 -0.01 0.02 -0.04 1.49 1.50 3kznA1 ILE 316 HG13 0.03 0.07 0.01 -0.04 1.21 1.28 3kznA1 ILE 316 HG23 0.02 0.00 -0.03 -0.04 0.93 0.89 3kznA1 ILE 316 HD13 0.03 -0.01 -0.05 -0.04 0.88 0.81 3kznA1 ASP 317 H 0.03 0.20 -0.20 -0.55 8.40 7.88 3kznA1 ASP 317 HA 0.04 0.07 0.49 -0.75 4.63 4.47 3kznA1 ASP 317 HB2 0.02 0.13 0.15 -0.04 2.71 2.97 3kznA1 ASP 317 HB3 0.03 0.03 0.03 -0.04 2.70 2.74 3kznA1 GLU 318 H 0.03 0.52 -0.08 -0.55 8.60 8.53 3kznA1 GLU 318 HA 0.04 0.13 0.36 -0.75 4.29 4.06 3kznA1 GLU 318 HB2 0.08 0.01 0.00 -0.04 2.09 2.14 3kznA1 GLU 318 HB3 0.07 0.05 0.08 -0.04 1.99 2.16 3kznA1 GLU 318 HG2 0.06 0.03 -0.35 -0.04 2.34 2.04 3kznA1 GLU 318 HG3 0.07 -0.05 -0.35 -0.04 2.34 1.97 3kznA1 ALA 319 H 0.03 0.43 -0.32 -0.55 8.40 8.00 3kznA1 ALA 319 HA 0.02 -0.01 0.36 -0.75 4.34 3.95 3kznA1 ALA 319 HB3 0.02 0.03 0.12 -0.04 1.41 1.55 3kznA1 GLU 320 H 0.02 0.56 -0.12 -0.55 8.60 8.51 3kznA1 GLU 320 HA -0.04 -0.02 0.41 -0.75 4.29 3.89 3kznA1 GLU 320 HB2 0.03 0.02 0.15 -0.04 2.09 2.24 3kznA1 GLU 320 HB3 0.06 0.14 0.16 -0.04 1.99 2.32 3kznA1 GLU 320 HG2 0.05 -0.06 -0.19 -0.04 2.34 2.10 3kznA1 GLU 320 HG3 0.02 -0.04 0.05 -0.04 2.34 2.33 3kznA1 ASN 321 H 0.04 0.55 -0.27 -0.55 8.53 8.30 3kznA1 ASN 321 HA 0.17 -0.03 0.34 -0.75 4.76 4.48 3kznA1 ASN 321 HB2 0.04 0.18 0.17 -0.04 2.88 3.23 3kznA1 ASN 321 HB3 0.06 -0.12 0.13 -0.04 2.79 2.82 3kznA1 ASN 321 HD21 0.04 0.00 -0.17 -0.04 7.03 6.86 3kznA1 ASN 321 HD22 0.03 0.06 -0.03 -0.04 7.74 7.76 3kznA1 ARG 322 H -0.05 0.52 -0.55 -0.55 8.46 7.83 3kznA1 ARG 322 HA -0.07 -0.03 0.39 -0.75 4.34 3.88 3kznA1 ARG 322 HB2 -0.06 0.22 0.11 -0.04 1.90 2.13 3kznA1 ARG 322 HB3 -0.08 -0.11 -0.05 -0.04 1.80 1.52 3kznA1 ARG 322 HG2 -0.02 0.16 0.04 -0.04 1.67 1.81 3kznA1 ARG 322 HG3 -0.00 -0.03 0.01 -0.04 1.67 1.61 3kznA1 ARG 322 HD2 -0.04 0.05 -0.16 -0.04 3.22 3.04 3kznA1 ARG 322 HD3 -0.08 -0.07 -0.11 -0.04 3.22 2.92 3kznA1 LEU 323 H -0.21 0.54 -0.10 -0.55 8.37 8.07 3kznA1 LEU 323 HA -0.25 0.00 0.38 -0.75 4.35 3.73 3kznA1 LEU 323 HB2 -0.22 -0.06 0.14 -0.04 1.64 1.45 3kznA1 LEU 323 HB3 -0.54 0.19 0.18 -0.04 1.64 1.43 3kznA1 LEU 323 HG -0.32 0.03 -0.34 -0.04 1.64 0.97 3kznA1 LEU 323 HD13 -0.14 -0.02 0.00 -0.04 0.93 0.74 3kznA1 LEU 323 HD23 -0.18 0.00 -0.04 -0.04 0.89 0.63 3kznA1 HIS 324 H -0.44 0.20 -0.16 -0.55 8.41 7.46 3kznA1 HIS 324 HA -0.03 0.10 0.36 -0.75 4.63 4.30 3kznA1 HIS 324 HB2 0.00 0.01 0.05 -0.04 3.26 3.29 3kznA1 HIS 324 HB3 0.06 0.19 0.03 -0.04 3.20 3.43 3kznA1 HIS 324 HD2 0.00 -0.05 -0.13 -0.04 6.97 6.75 3kznA1 HIS 324 HE1 0.01 0.03 -0.05 -0.04 7.75 7.70 3kznA1 VAL 325 H -0.01 0.64 -0.07 -0.55 8.24 8.25 3kznA1 VAL 325 HA 0.00 0.09 0.46 -0.75 4.13 3.92 3kznA1 VAL 325 HB -0.06 0.08 0.04 -0.04 2.12 2.14 3kznA1 VAL 325 HG13 -0.12 -0.04 -0.14 -0.04 0.97 0.62 3kznA1 VAL 325 HG23 0.00 0.01 -0.23 -0.04 0.95 0.68 3kznA1 GLN 326 H -0.20 0.52 -0.26 -0.55 8.47 7.99 3kznA1 GLN 326 HA -0.24 -0.03 0.43 -0.75 4.36 3.77 3kznA1 GLN 326 HB2 -0.52 0.22 0.07 -0.04 2.15 1.88 3kznA1 GLN 326 HB3 -0.97 -0.08 -0.04 -0.04 2.02 0.89 3kznA1 GLN 326 HG2 -0.43 -0.12 -0.02 -0.04 2.40 1.79 3kznA1 GLN 326 HG3 -0.28 0.01 0.05 -0.04 2.39 2.13 3kznA1 GLN 326 HE21 -0.47 -0.13 -0.16 -0.04 6.97 6.17 3kznA1 GLN 326 HE22 -0.92 0.10 -0.24 -0.04 7.69 6.60 3kznA1 LYS 327 H -0.17 0.42 -0.30 -0.55 8.42 7.82 3kznA1 LYS 327 HA -0.19 0.02 0.37 -0.75 4.32 3.76 3kznA1 LYS 327 HB2 -0.31 0.14 0.11 -0.04 1.87 1.77 3kznA1 LYS 327 HB3 -0.90 -0.00 -0.03 -0.04 1.79 0.83 3kznA1 LYS 327 HG2 -0.27 -0.01 0.02 -0.04 1.46 1.16 3kznA1 LYS 327 HG3 -0.23 0.14 0.09 -0.04 1.46 1.42 3kznA1 LYS 327 HD2 -0.17 -0.09 -0.04 -0.04 1.69 1.35 3kznA1 LYS 327 HD3 -0.15 -0.04 -0.13 -0.04 1.68 1.31 3kznA1 LYS 327 HE2 -0.77 -0.03 -0.03 -0.04 2.99 2.13 3kznA1 LYS 327 HE3 -0.40 0.02 -0.01 -0.04 2.99 2.56 3kznA1 ALA 328 H 0.06 0.38 -0.27 -0.55 8.40 8.03 3kznA1 ALA 328 HA 0.41 0.05 0.30 -0.75 4.34 4.34 3kznA1 ALA 328 HB3 0.09 0.02 0.05 -0.04 1.41 1.52 3kznA1 ILE 329 H -0.12 0.43 -0.30 -0.55 8.25 7.72 3kznA1 ILE 329 HA -0.19 0.02 0.36 -0.75 4.18 3.61 3kznA1 ILE 329 HB -0.21 0.08 0.12 -0.04 1.89 1.85 3kznA1 ILE 329 HG12 -1.21 -0.06 -0.05 -0.04 1.49 0.12 3kznA1 ILE 329 HG13 -0.44 0.24 0.03 -0.04 1.21 1.00 3kznA1 ILE 329 HG23 -0.32 -0.02 -0.19 -0.04 0.93 0.36 3kznA1 ILE 329 HD13 -0.70 -0.05 -0.13 -0.04 0.88 -0.04 3kznA1 MET 330 H -0.01 0.63 -0.11 -0.55 8.47 8.43 3kznA1 MET 330 HA 0.09 -0.01 0.29 -0.75 4.52 4.14 3kznA1 MET 330 HB2 0.02 0.10 0.04 -0.04 2.15 2.26 3kznA1 MET 330 HB3 0.07 -0.01 -0.13 -0.04 2.03 1.91 3kznA1 MET 330 HG2 0.18 -0.08 -0.10 -0.04 2.63 2.58 3kznA1 MET 330 HG3 0.15 0.18 -0.01 -0.04 2.56 2.84 3kznA1 MET 330 HE3 -0.01 0.02 -0.27 -0.04 2.10 1.80 3kznA1 ALA 331 H 0.07 0.61 -0.22 -0.55 8.40 8.31 3kznA1 ALA 331 HA 0.09 0.05 0.30 -0.75 4.34 4.03 3kznA1 ALA 331 HB3 0.22 -0.01 0.02 -0.04 1.41 1.60 3kznA1 ALA 332 H 0.11 0.37 -0.37 -0.55 8.40 7.96 3kznA1 ALA 332 HA 0.11 0.03 0.42 -0.75 4.34 4.15 3kznA1 ALA 332 HB3 0.21 -0.03 0.06 -0.04 1.41 1.62 3kznA1 LEU 333 H 0.14 0.37 -0.21 -0.55 8.37 8.11 3kznA1 LEU 333 HA 0.13 0.03 0.49 -0.75 4.35 4.24 3kznA1 LEU 333 HB2 0.13 0.04 0.03 -0.04 1.64 1.80 3kznA1 LEU 333 HB3 0.13 -0.02 0.03 -0.04 1.64 1.74 3kznA1 LEU 333 HG 0.25 0.17 -0.05 -0.04 1.64 1.97 3kznA1 LEU 333 HD13 0.26 -0.07 -0.19 -0.04 0.93 0.88 3kznA1 LEU 333 HD23 0.39 0.04 -0.25 -0.04 0.89 1.03 3kznA1 VAL 334 H 0.08 0.32 -0.31 -0.55 8.24 7.78 3kznA1 VAL 334 HA 0.06 0.16 0.52 -0.75 4.13 4.11 3kznA1 VAL 334 HB 0.05 -0.04 0.07 -0.04 2.12 2.16 3kznA1 VAL 334 HG13 0.07 0.03 -0.07 -0.04 0.97 0.96 3kznA1 VAL 334 HG23 0.06 0.04 0.08 -0.04 0.95 1.09