============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. PHE 2 1.000 50.614 1.114 14.079 -99.200 -91.000 TRP 13 1.040 61.200 -6.411 26.284 -99.200 -91.000 TRP6 13 1.020 59.525 -7.242 24.831 -99.200 -91.000 TRP 14 1.040 58.404 1.244 25.657 -99.200 -91.000 TRP6 14 1.020 58.060 3.575 25.513 -99.200 -91.000 PHE 18 1.000 58.637 3.351 32.486 -99.200 -91.000 HIS 20 0.900 67.920 -3.160 34.097 -99.200 -91.000 PHE 22 1.000 72.743 1.704 33.678 -99.200 -91.000 PHE 36 1.000 76.075 7.308 33.593 -99.200 -91.000 TYR 38 0.840 79.910 -2.139 29.337 -99.200 -91.000 TYR 39 0.840 74.177 4.578 29.404 -99.200 -91.000 TYR 45 0.840 79.328 0.580 18.291 -99.200 -91.000 TYR 46 0.840 71.634 3.565 20.188 -99.200 -91.000 HIS 49 0.900 77.587 2.463 14.299 -99.200 -91.000 PHE 50 1.000 69.021 8.078 17.266 -99.200 -91.000 PHE 56 1.000 71.971 4.431 5.393 -99.200 -91.000 TYR 60 0.840 66.403 4.615 1.674 -99.200 -91.000 TYR 65 0.840 59.166 20.236 7.034 -99.200 -91.000 HIS 73 0.900 64.780 15.465 14.762 -99.200 -91.000 TYR 78 0.840 79.184 17.401 15.913 -99.200 -91.000 HIS 85 0.900 83.907 14.423 24.472 -99.200 -91.000 PHE 88 1.000 77.425 12.381 30.601 -99.200 -91.000 PHE 102 1.000 83.273 1.144 22.521 -99.200 -91.000 TYR 109 0.840 77.693 -6.118 15.213 -99.200 -91.000 TYR 111 0.840 68.782 -0.369 20.163 -99.200 -91.000 HIS 114 0.900 65.563 -3.367 15.044 -99.200 -91.000 TYR 116 0.840 73.980 1.022 10.635 -99.200 -91.000 PHE 124 1.000 61.022 9.242 7.499 -99.200 -91.000 TYR 135 0.840 64.225 10.712 18.346 -99.200 -91.000 TRP 136 1.040 56.925 7.789 23.736 -99.200 -91.000 TRP6 136 1.020 55.284 6.621 22.501 -99.200 -91.000 TYR 138 0.840 67.829 6.359 26.725 -99.200 -91.000 TYR 139 0.840 59.282 12.975 27.814 -99.200 -91.000 HIS 147 0.900 59.328 12.112 40.896 -99.200 -91.000 HIS 152 0.900 77.306 10.175 42.999 -99.200 -91.000 TYR 155 0.840 74.759 8.111 38.461 -99.200 -91.000 TRP 158 1.040 71.509 9.189 31.362 -99.200 -91.000 TRP6 158 1.020 69.360 8.293 31.760 -99.200 -91.000 TYR 162 0.840 68.971 11.065 27.471 -99.200 -91.000 TRP 166 1.040 67.054 20.182 22.680 -99.200 -91.000 TRP6 166 1.020 68.161 18.097 22.672 -99.200 -91.000 PHE 167 1.000 65.335 12.887 24.313 -99.200 -91.000 PHE 178 1.000 55.384 4.868 14.872 -99.200 -91.000 PHE 197 1.000 57.182 1.731 19.680 -99.200 -91.000 TYR 202 0.840 65.023 -8.340 23.208 -99.200 -91.000 TYR 203 0.840 68.109 -5.795 19.632 -99.200 -91.000 TYR 205 0.840 64.475 -5.454 30.296 -99.200 -91.000 PHE 207 1.000 73.011 0.607 25.154 -99.200 -91.000 TRP 208 1.040 67.236 0.387 30.228 -99.200 -91.000 TRP6 208 1.020 68.134 2.564 30.093 -99.200 -91.000 TYR 212 0.840 72.956 -3.823 37.843 -99.200 -91.000 TRP 217 1.040 81.760 -8.991 21.742 -99.200 -91.000 TRP6 217 1.020 80.218 -9.312 19.974 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yakA1 LYS 2 HA 0.10 -0.03 0.26 -0.75 4.32 3.89 1yakA1 LYS 2 HB2 0.06 0.03 0.11 -0.04 1.87 2.03 1yakA1 LYS 2 HB3 0.08 -0.20 0.00 -0.04 1.79 1.64 1yakA1 LYS 2 HG2 0.05 0.06 0.05 -0.04 1.46 1.58 1yakA1 LYS 2 HG3 0.05 0.05 0.02 -0.04 1.46 1.53 1yakA1 LYS 2 HD2 0.05 -0.10 0.03 -0.04 1.69 1.62 1yakA1 LYS 2 HD3 0.05 0.04 0.04 -0.04 1.68 1.76 1yakA1 LYS 2 HE2 0.00 0.02 -0.01 -0.04 2.99 2.97 1yakA1 LYS 2 HE3 0.02 0.04 0.00 -0.04 2.99 3.02 1yakA1 PHE 3 H 0.26 0.20 0.13 -0.55 8.34 8.37 1yakA1 PHE 3 HA 0.04 0.14 0.49 -0.75 4.62 4.54 1yakA1 PHE 3 HB2 0.02 0.09 0.09 -0.04 3.15 3.32 1yakA1 PHE 3 HB3 0.10 -0.01 0.05 -0.04 3.06 3.16 1yakA1 PHE 3 HD2 0.02 0.02 -0.05 -0.04 7.28 7.22 1yakA1 PHE 3 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 1yakA1 PHE 3 HZ 0.02 0.10 -0.06 -0.04 7.32 7.33 1yakA1 SER 4 H 0.25 0.10 -0.13 -0.55 8.46 8.13 1yakA1 SER 4 HA -0.04 0.11 0.42 -0.75 4.49 4.23 1yakA1 SER 4 HB2 -0.04 0.06 0.00 -0.04 3.95 3.92 1yakA1 SER 4 HB3 0.18 0.04 0.06 -0.04 3.93 4.17 1yakA1 GLU 5 H 0.08 0.13 -0.39 -0.55 8.60 7.87 1yakA1 GLU 5 HA 0.12 0.07 0.41 -0.75 4.29 4.13 1yakA1 GLU 5 HB2 0.03 0.29 0.10 -0.04 2.09 2.48 1yakA1 GLU 5 HB3 0.02 0.01 -0.03 -0.04 1.99 1.95 1yakA1 GLU 5 HG2 0.11 -0.11 0.00 -0.04 2.34 2.29 1yakA1 GLU 5 HG3 0.07 0.07 0.02 -0.04 2.34 2.46 1yakA1 GLU 6 H -0.11 0.35 -0.20 -0.55 8.60 8.09 1yakA1 GLU 6 HA -0.14 0.05 0.45 -0.75 4.29 3.90 1yakA1 GLU 6 HB2 -0.08 0.07 0.12 -0.04 2.09 2.16 1yakA1 GLU 6 HB3 -0.41 0.13 0.15 -0.04 1.99 1.82 1yakA1 GLU 6 HG2 -0.20 -0.03 -0.17 -0.04 2.34 1.90 1yakA1 GLU 6 HG3 -0.08 -0.01 0.03 -0.04 2.34 2.25 1yakA1 CYS 7 H -0.50 0.45 -0.21 -0.55 8.50 7.69 1yakA1 CYS 7 HA -0.46 0.04 0.47 -0.75 4.58 3.88 1yakA1 CYS 7 HB2 -1.11 0.08 0.12 -0.04 2.97 2.02 1yakA1 CYS 7 HB3 -1.78 -0.01 0.00 -0.04 2.97 1.14 1yakA1 ARG 8 H -0.47 0.43 -0.29 -0.55 8.46 7.58 1yakA1 ARG 8 HA -0.81 0.01 0.33 -0.75 4.34 3.12 1yakA1 ARG 8 HB2 -0.95 -0.00 0.08 -0.04 1.90 0.99 1yakA1 ARG 8 HB3 -0.35 0.17 0.20 -0.04 1.80 1.77 1yakA1 ARG 8 HG2 -0.52 -0.02 -0.05 -0.04 1.67 1.04 1yakA1 ARG 8 HG3 -0.53 0.01 -0.29 -0.04 1.67 0.82 1yakA1 ARG 8 HD2 -2.01 -0.05 -0.01 -0.04 3.22 1.11 1yakA1 ARG 8 HD3 -2.88 -0.01 -0.04 -0.04 3.22 0.24 1yakA1 SER 9 H -0.27 0.47 -0.24 -0.55 8.46 7.87 1yakA1 SER 9 HA -0.19 0.01 0.43 -0.75 4.49 3.99 1yakA1 SER 9 HB2 -0.14 0.14 0.17 -0.04 3.95 4.08 1yakA1 SER 9 HB3 -0.10 -0.04 0.00 -0.04 3.93 3.75 1yakA1 ALA 10 H -0.18 0.46 -0.17 -0.55 8.40 7.96 1yakA1 ALA 10 HA -0.04 0.02 0.44 -0.75 4.34 4.02 1yakA1 ALA 10 HB3 -0.04 0.02 0.12 -0.04 1.41 1.46 1yakA1 ALA 11 H -0.08 0.41 -0.48 -0.55 8.40 7.71 1yakA1 ALA 11 HA 0.47 0.13 0.82 -0.75 4.34 5.00 1yakA1 ALA 11 HB3 0.41 -0.00 0.09 -0.04 1.41 1.86 1yakA1 ALA 12 H -0.10 0.48 -0.37 -0.55 8.40 7.87 1yakA1 ALA 12 HA -0.06 0.01 0.38 -0.75 4.34 3.91 1yakA1 ALA 12 HB3 -0.11 0.02 0.12 -0.04 1.41 1.40 1yakA1 GLU 13 H -0.35 0.21 -0.29 -0.55 8.60 7.63 1yakA1 GLU 13 HA -0.41 0.04 0.32 -0.75 4.29 3.49 1yakA1 GLU 13 HB2 -0.76 0.04 0.09 -0.04 2.09 1.41 1yakA1 GLU 13 HB3 -2.17 0.02 0.02 -0.04 1.99 -0.18 1yakA1 GLU 13 HG2 -0.92 -0.00 -0.07 -0.04 2.34 1.31 1yakA1 GLU 13 HG3 -0.52 -0.00 0.05 -0.04 2.34 1.83 1yakA1 TRP 14 H -0.07 0.39 -0.20 -0.55 7.97 7.54 1yakA1 TRP 14 HA -0.23 0.10 0.64 -0.75 4.62 4.37 1yakA1 TRP 14 HB2 0.14 0.06 -0.10 -0.04 3.23 3.30 1yakA1 TRP 14 HB3 0.08 0.09 -0.05 -0.04 3.23 3.30 1yakA1 TRP 14 HD1 -0.44 0.01 -0.01 -0.04 7.22 6.74 1yakA1 TRP 14 HE1 0.07 0.01 -0.04 -0.04 10.20 10.19 1yakA1 TRP 14 HE3 0.10 0.07 0.08 -0.04 7.59 7.80 1yakA1 TRP 14 HZ2 -0.03 0.00 -0.02 -0.04 7.44 7.35 1yakA1 TRP 14 HZ3 0.01 0.12 0.07 -0.04 7.13 7.28 1yakA1 TRP 14 HH2 -0.05 0.01 0.01 -0.04 7.19 7.11 1yakA1 TRP 15 H 0.33 0.36 -0.12 -0.55 7.97 7.99 1yakA1 TRP 15 HA -0.15 0.09 0.58 -0.75 4.62 4.39 1yakA1 TRP 15 HB2 -0.12 0.05 0.11 -0.04 3.23 3.23 1yakA1 TRP 15 HB3 -0.24 -0.01 -0.04 -0.04 3.23 2.91 1yakA1 TRP 15 HD1 0.12 0.08 -0.07 -0.04 7.22 7.30 1yakA1 TRP 15 HE1 -0.09 -0.00 -0.03 -0.04 10.20 10.04 1yakA1 TRP 15 HE3 -0.04 0.02 -0.05 -0.04 7.59 7.48 1yakA1 TRP 15 HZ2 -0.31 -0.05 -0.06 -0.04 7.44 6.97 1yakA1 TRP 15 HZ3 -0.49 0.03 -0.10 -0.04 7.13 6.54 1yakA1 TRP 15 HH2 -1.52 -0.07 -0.27 -0.04 7.19 5.29 1yakA1 GLU 16 H -0.02 0.84 0.16 -0.55 8.60 9.02 1yakA1 GLU 16 HA -0.18 0.04 0.43 -0.75 4.29 3.83 1yakA1 GLU 16 HB2 -0.08 0.07 0.08 -0.04 2.09 2.12 1yakA1 GLU 16 HB3 0.02 -0.02 -0.00 -0.04 1.99 1.94 1yakA1 GLU 16 HG2 0.14 -0.01 0.02 -0.04 2.34 2.44 1yakA1 GLU 16 HG3 0.04 -0.01 0.11 -0.04 2.34 2.43 1yakA1 GLY 17 H -0.14 0.39 -0.25 -0.55 8.43 7.89 1yakA1 GLY 17 HA2 0.01 0.00 0.28 -0.51 4.01 3.79 1yakA1 GLY 17 HA3 -0.07 0.12 0.28 -0.51 4.01 3.82 1yakA1 SER 18 H -0.07 0.21 -0.94 -0.55 8.46 7.11 1yakA1 SER 18 HA 0.07 -0.01 0.52 -0.75 4.49 4.32 1yakA1 SER 18 HB2 -0.33 0.26 0.18 -0.04 3.95 4.02 1yakA1 SER 18 HB3 -0.04 -0.08 -0.01 -0.04 3.93 3.76 1yakA1 PHE 19 H -0.47 0.37 -0.03 -0.55 8.34 7.66 1yakA1 PHE 19 HA -0.11 0.01 0.33 -0.75 4.62 4.10 1yakA1 PHE 19 HB2 0.00 0.08 0.08 -0.04 3.15 3.28 1yakA1 PHE 19 HB3 -0.02 -0.02 0.04 -0.04 3.06 3.02 1yakA1 PHE 19 HD2 0.01 -0.04 -0.01 -0.04 7.28 7.20 1yakA1 PHE 19 HE2 0.08 -0.07 -0.18 -0.04 7.38 7.17 1yakA1 PHE 19 HZ 0.28 -0.07 -0.08 -0.04 7.32 7.40 1yakA1 VAL 20 H 0.06 0.27 -0.46 -0.55 8.24 7.57 1yakA1 VAL 20 HA -0.02 0.23 0.95 -0.75 4.13 4.54 1yakA1 VAL 20 HB -0.02 -0.05 0.13 -0.04 2.12 2.14 1yakA1 VAL 20 HG13 0.04 -0.00 -0.12 -0.04 0.97 0.84 1yakA1 VAL 20 HG23 0.01 0.02 -0.12 -0.04 0.95 0.82 1yakA1 HIS 21 H -0.03 0.51 -0.26 -0.55 8.41 8.09 1yakA1 HIS 21 HA -0.09 0.11 0.57 -0.75 4.63 4.46 1yakA1 HIS 21 HB2 -0.12 0.30 0.28 -0.04 3.26 3.68 1yakA1 HIS 21 HB3 -0.40 -0.13 0.20 -0.04 3.20 2.82 1yakA1 HIS 21 HD2 -0.56 0.08 0.03 -0.04 6.97 6.48 1yakA1 HIS 21 HE1 -0.18 0.05 -0.11 -0.04 7.75 7.46 1yakA1 PRO 22 HA -0.23 0.08 0.34 -0.51 4.44 4.12 1yakA1 PRO 22 HB2 -0.83 0.04 -0.01 -0.04 2.28 1.44 1yakA1 PRO 22 HB3 -0.31 0.07 0.11 -0.04 2.02 1.85 1yakA1 PRO 22 HG2 -0.87 -0.05 0.09 -0.04 2.03 1.15 1yakA1 PRO 22 HG3 -0.54 0.07 0.09 -0.04 2.03 1.61 1yakA1 PRO 22 HD2 -1.34 0.08 0.26 -0.04 3.68 2.65 1yakA1 PRO 22 HD3 -0.41 0.22 0.25 -0.04 3.65 3.67 1yakA1 PHE 23 H 0.38 0.13 -0.25 -0.55 8.34 8.04 1yakA1 PHE 23 HA -0.12 0.08 0.41 -0.75 4.62 4.23 1yakA1 PHE 23 HB2 0.00 0.04 0.05 -0.04 3.15 3.21 1yakA1 PHE 23 HB3 -0.25 -0.04 0.05 -0.04 3.06 2.77 1yakA1 PHE 23 HD2 -0.08 0.01 -0.22 -0.04 7.28 6.95 1yakA1 PHE 23 HE2 -0.18 0.05 -0.21 -0.04 7.38 6.99 1yakA1 PHE 23 HZ -0.52 -0.02 -0.07 -0.04 7.32 6.67 1yakA1 VAL 24 H -0.24 0.17 -0.15 -0.55 8.24 7.47 1yakA1 VAL 24 HA -0.62 0.02 0.40 -0.75 4.13 3.17 1yakA1 VAL 24 HB -0.42 0.21 0.10 -0.04 2.12 1.98 1yakA1 VAL 24 HG13 -0.33 -0.00 -0.12 -0.04 0.97 0.47 1yakA1 VAL 24 HG23 -1.55 -0.03 0.03 -0.04 0.95 -0.64 1yakA1 GLN 25 H -0.24 0.54 -0.22 -0.55 8.47 8.01 1yakA1 GLN 25 HA -0.20 0.09 0.46 -0.75 4.36 3.96 1yakA1 GLN 25 HB2 -0.16 0.03 -0.05 -0.04 2.15 1.92 1yakA1 GLN 25 HB3 -0.13 -0.05 -0.01 -0.04 2.02 1.79 1yakA1 GLN 25 HG2 -0.11 0.06 -0.02 -0.04 2.40 2.29 1yakA1 GLN 25 HG3 -0.13 0.11 -0.30 -0.04 2.39 2.04 1yakA1 GLN 25 HE21 -0.05 -0.05 -0.01 -0.04 6.97 6.82 1yakA1 GLN 25 HE22 -0.06 0.05 0.01 -0.04 7.69 7.65 1yakA1 GLY 26 H -0.32 0.43 -0.42 -0.55 8.43 7.58 1yakA1 GLY 26 HA2 -0.21 -0.02 0.44 -0.51 4.01 3.70 1yakA1 GLY 26 HA3 -0.31 0.09 0.27 -0.51 4.01 3.56 1yakA1 ILE 27 H -0.59 0.37 -0.32 -0.55 8.25 7.15 1yakA1 ILE 27 HA -1.30 0.01 0.51 -0.75 4.18 2.64 1yakA1 ILE 27 HB -0.66 0.21 0.16 -0.04 1.89 1.56 1yakA1 ILE 27 HG12 -1.25 -0.07 -0.01 -0.04 1.49 0.12 1yakA1 ILE 27 HG13 -1.14 0.13 0.01 -0.04 1.21 0.16 1yakA1 ILE 27 HG23 -0.45 -0.02 -0.12 -0.04 0.93 0.29 1yakA1 ILE 27 HD13 -1.29 -0.02 -0.05 -0.04 0.88 -0.52 1yakA1 GLY 28 H -0.31 0.33 -0.19 -0.55 8.43 7.71 1yakA1 GLY 28 HA2 -0.13 0.06 0.34 -0.51 4.01 3.77 1yakA1 GLY 28 HA3 -0.16 0.08 0.31 -0.51 4.01 3.72 1yakA1 ASP 29 H -0.17 0.43 -0.09 -0.55 8.40 8.02 1yakA1 ASP 29 HA -0.07 0.18 0.71 -0.75 4.63 4.69 1yakA1 ASP 29 HB2 -0.06 0.00 0.14 -0.04 2.71 2.76 1yakA1 ASP 29 HB3 -0.08 -0.01 0.05 -0.04 2.70 2.61 1yakA1 GLY 30 H -0.16 0.16 -0.55 -0.55 8.43 7.34 1yakA1 GLY 30 HA2 0.15 -0.05 0.36 -0.51 4.01 3.96 1yakA1 GLY 30 HA3 0.20 0.32 0.45 -0.51 4.01 4.47 1yakA1 THR 31 H -0.07 0.04 -0.28 -0.55 8.28 7.42 1yakA1 THR 31 HA 0.02 0.16 0.54 -0.75 4.39 4.36 1yakA1 THR 31 HB -0.02 -0.05 0.09 -0.04 4.32 4.31 1yakA1 THR 31 HG23 -0.02 0.03 -0.04 -0.04 1.22 1.15 1yakA1 LEU 32 H -0.19 0.30 -0.25 -0.55 8.37 7.69 1yakA1 LEU 32 HA -0.06 0.08 0.40 -0.75 4.35 4.02 1yakA1 LEU 32 HB2 -0.42 -0.07 -0.06 -0.04 1.64 1.05 1yakA1 LEU 32 HB3 -0.55 0.04 -0.18 -0.04 1.64 0.90 1yakA1 LEU 32 HG -0.08 0.04 -0.46 -0.04 1.64 1.10 1yakA1 LEU 32 HD13 -0.10 0.01 -0.03 -0.04 0.93 0.77 1yakA1 LEU 32 HD23 -0.69 -0.00 -0.17 -0.04 0.89 -0.02 1yakA1 PRO 33 HA -0.02 0.07 0.52 -0.51 4.44 4.50 1yakA1 PRO 33 HB2 -0.01 -0.12 0.10 -0.04 2.28 2.21 1yakA1 PRO 33 HB3 -0.02 0.11 0.16 -0.04 2.02 2.23 1yakA1 PRO 33 HG2 -0.03 -0.07 0.19 -0.04 2.03 2.09 1yakA1 PRO 33 HG3 -0.06 0.09 0.14 -0.04 2.03 2.16 1yakA1 PRO 33 HD2 0.01 0.03 0.26 -0.04 3.68 3.95 1yakA1 PRO 33 HD3 -0.01 0.31 0.28 -0.04 3.65 4.19 1yakA1 ILE 34 H -0.04 0.25 0.22 -0.55 8.25 8.13 1yakA1 ILE 34 HA 0.08 0.07 0.28 -0.75 4.18 3.86 1yakA1 ILE 34 HB -0.15 0.09 0.19 -0.04 1.89 1.98 1yakA1 ILE 34 HG12 -0.12 0.11 0.06 -0.04 1.49 1.50 1yakA1 ILE 34 HG13 0.03 -0.08 0.05 -0.04 1.21 1.17 1yakA1 ILE 34 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.79 1yakA1 ILE 34 HD13 -0.32 0.00 0.02 -0.04 0.88 0.54 1yakA1 ASP 35 H 0.04 0.12 -0.38 -0.55 8.40 7.63 1yakA1 ASP 35 HA 0.10 0.07 0.46 -0.75 4.63 4.50 1yakA1 ASP 35 HB2 0.05 0.04 0.07 -0.04 2.71 2.83 1yakA1 ASP 35 HB3 0.03 0.00 0.09 -0.04 2.70 2.78 1yakA1 ARG 36 H 0.11 0.59 -0.06 -0.55 8.46 8.55 1yakA1 ARG 36 HA 0.16 0.11 0.61 -0.75 4.34 4.47 1yakA1 ARG 36 HB2 0.16 0.06 0.06 -0.04 1.90 2.14 1yakA1 ARG 36 HB3 0.23 0.15 0.08 -0.04 1.80 2.22 1yakA1 ARG 36 HG2 -0.04 0.01 -0.00 -0.04 1.67 1.60 1yakA1 ARG 36 HG3 -0.00 -0.12 0.07 -0.04 1.67 1.59 1yakA1 ARG 36 HD2 -0.11 -0.07 0.10 -0.04 3.22 3.09 1yakA1 ARG 36 HD3 -0.25 0.39 0.18 -0.04 3.22 3.50 1yakA1 PHE 37 H 0.32 0.25 -0.28 -0.55 8.34 8.08 1yakA1 PHE 37 HA 0.41 0.07 0.47 -0.75 4.62 4.81 1yakA1 PHE 37 HB2 0.09 0.03 -0.06 -0.04 3.15 3.17 1yakA1 PHE 37 HB3 0.14 0.11 0.02 -0.04 3.06 3.29 1yakA1 PHE 37 HD2 -0.10 0.03 -0.13 -0.04 7.28 7.04 1yakA1 PHE 37 HE2 -0.37 0.01 -0.06 -0.04 7.38 6.92 1yakA1 PHE 37 HZ 0.58 0.02 -0.05 -0.04 7.32 7.83 1yakA1 LYS 38 H 0.27 0.38 -0.29 -0.55 8.42 8.22 1yakA1 LYS 38 HA 0.19 0.04 0.39 -0.75 4.32 4.19 1yakA1 LYS 38 HB2 0.15 0.08 0.13 -0.04 1.87 2.19 1yakA1 LYS 38 HB3 0.16 0.14 0.12 -0.04 1.79 2.17 1yakA1 LYS 38 HG2 0.11 -0.03 -0.11 -0.04 1.46 1.38 1yakA1 LYS 38 HG3 0.11 -0.02 -0.04 -0.04 1.46 1.48 1yakA1 LYS 38 HD2 0.09 -0.02 -0.01 -0.04 1.69 1.70 1yakA1 LYS 38 HD3 0.09 0.01 -0.05 -0.04 1.68 1.69 1yakA1 LYS 38 HE2 0.06 -0.16 -0.29 -0.04 2.99 2.57 1yakA1 LYS 38 HE3 0.06 0.06 -0.03 -0.04 2.99 3.04 1yakA1 TYR 39 H 0.30 0.40 -0.22 -0.55 8.29 8.22 1yakA1 TYR 39 HA 0.10 0.01 0.43 -0.75 4.56 4.35 1yakA1 TYR 39 HB2 0.07 0.03 0.16 -0.04 3.06 3.28 1yakA1 TYR 39 HB3 0.10 0.18 0.23 -0.04 2.98 3.45 1yakA1 TYR 39 HD2 0.02 0.03 -0.12 -0.04 7.15 7.04 1yakA1 TYR 39 HE2 -0.12 0.02 -0.15 -0.04 6.85 6.55 1yakA1 TYR 40 H 0.39 0.44 -0.30 -0.55 8.29 8.28 1yakA1 TYR 40 HA 0.02 -0.02 0.42 -0.75 4.56 4.22 1yakA1 TYR 40 HB2 0.12 0.01 0.10 -0.04 3.06 3.26 1yakA1 TYR 40 HB3 0.02 0.09 0.20 -0.04 2.98 3.25 1yakA1 TYR 40 HD2 -0.30 0.04 -0.07 -0.04 7.15 6.78 1yakA1 TYR 40 HE2 0.43 -0.00 -0.09 -0.04 6.85 7.15 1yakA1 VAL 41 H 0.05 0.66 -0.15 -0.55 8.24 8.25 1yakA1 VAL 41 HA -0.16 -0.02 0.28 -0.75 4.13 3.48 1yakA1 VAL 41 HB 0.10 0.13 0.12 -0.04 2.12 2.42 1yakA1 VAL 41 HG13 0.12 -0.01 -0.16 -0.04 0.97 0.87 1yakA1 VAL 41 HG23 0.19 0.04 0.02 -0.04 0.95 1.16 1yakA1 LEU 42 H -0.03 0.48 -0.28 -0.55 8.37 7.99 1yakA1 LEU 42 HA -0.18 0.04 0.49 -0.75 4.35 3.95 1yakA1 LEU 42 HB2 0.01 0.11 0.14 -0.04 1.64 1.86 1yakA1 LEU 42 HB3 -0.01 -0.03 -0.03 -0.04 1.64 1.53 1yakA1 LEU 42 HG 0.03 0.17 0.02 -0.04 1.64 1.82 1yakA1 LEU 42 HD13 0.13 -0.01 -0.10 -0.04 0.93 0.91 1yakA1 LEU 42 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.71 1yakA1 GLN 43 H -0.15 0.59 0.01 -0.55 8.47 8.38 1yakA1 GLN 43 HA 0.30 -0.02 0.39 -0.75 4.36 4.27 1yakA1 GLN 43 HB2 -0.26 0.16 0.14 -0.04 2.15 2.15 1yakA1 GLN 43 HB3 -0.16 -0.14 0.08 -0.04 2.02 1.75 1yakA1 GLN 43 HG2 -0.76 0.21 0.14 -0.04 2.40 1.95 1yakA1 GLN 43 HG3 -0.61 -0.03 0.01 -0.04 2.39 1.72 1yakA1 GLN 43 HE21 -0.41 0.31 0.18 -0.04 6.97 7.01 1yakA1 GLN 43 HE22 -0.53 0.07 0.06 -0.04 7.69 7.25 1yakA1 ASP 44 H -0.13 0.58 -0.42 -0.55 8.40 7.89 1yakA1 ASP 44 HA 0.16 0.01 0.57 -0.75 4.63 4.61 1yakA1 ASP 44 HB2 -0.67 0.11 -0.03 -0.04 2.71 2.08 1yakA1 ASP 44 HB3 -0.25 0.08 -0.02 -0.04 2.70 2.47 1yakA1 SER 45 H -0.07 0.53 -0.11 -0.55 8.46 8.27 1yakA1 SER 45 HA -0.04 0.02 0.50 -0.75 4.49 4.21 1yakA1 SER 45 HB2 -0.08 0.08 0.16 -0.04 3.95 4.07 1yakA1 SER 45 HB3 -0.17 0.12 0.21 -0.04 3.93 4.05 1yakA1 TYR 46 H 0.06 0.50 -0.14 -0.55 8.29 8.15 1yakA1 TYR 46 HA 0.03 0.03 0.36 -0.75 4.56 4.21 1yakA1 TYR 46 HB2 0.08 0.05 0.05 -0.04 3.06 3.20 1yakA1 TYR 46 HB3 0.26 0.18 0.14 -0.04 2.98 3.51 1yakA1 TYR 46 HD2 0.36 0.05 -0.10 -0.04 7.15 7.42 1yakA1 TYR 46 HE2 0.25 0.04 -0.13 -0.04 6.85 6.97 1yakA1 TYR 47 H 0.34 0.38 -0.29 -0.55 8.29 8.16 1yakA1 TYR 47 HA 0.01 -0.00 0.36 -0.75 4.56 4.17 1yakA1 TYR 47 HB2 0.07 0.04 0.15 -0.04 3.06 3.27 1yakA1 TYR 47 HB3 -0.15 0.15 0.18 -0.04 2.98 3.13 1yakA1 TYR 47 HD2 -0.37 0.04 -0.09 -0.04 7.15 6.69 1yakA1 TYR 47 HE2 -1.29 -0.00 -0.08 -0.04 6.85 5.44 1yakA1 LEU 48 H 0.03 0.60 -0.18 -0.55 8.37 8.26 1yakA1 LEU 48 HA -0.09 -0.03 0.46 -0.75 4.35 3.94 1yakA1 LEU 48 HB2 -0.02 0.13 0.18 -0.04 1.64 1.89 1yakA1 LEU 48 HB3 0.01 -0.03 0.03 -0.04 1.64 1.60 1yakA1 LEU 48 HG 0.02 0.19 0.10 -0.04 1.64 1.91 1yakA1 LEU 48 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 1yakA1 LEU 48 HD23 -0.08 -0.03 -0.01 -0.04 0.89 0.74 1yakA1 THR 49 H -0.14 0.58 -0.15 -0.55 8.28 8.02 1yakA1 THR 49 HA -0.13 0.00 0.36 -0.75 4.39 3.87 1yakA1 THR 49 HB -0.47 0.17 0.17 -0.04 4.32 4.15 1yakA1 THR 49 HG23 -0.33 -0.03 -0.07 -0.04 1.22 0.76 1yakA1 HIS 50 H -0.32 0.45 -0.22 -0.55 8.41 7.78 1yakA1 HIS 50 HA -0.11 0.01 0.58 -0.75 4.63 4.36 1yakA1 HIS 50 HB2 -0.40 0.14 0.13 -0.04 3.26 3.10 1yakA1 HIS 50 HB3 -0.32 -0.05 0.06 -0.04 3.20 2.85 1yakA1 HIS 50 HD2 -0.96 0.26 0.00 -0.04 6.97 6.23 1yakA1 HIS 50 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.68 1yakA1 PHE 51 H -0.28 0.56 -0.05 -0.55 8.34 8.02 1yakA1 PHE 51 HA -0.41 -0.01 0.42 -0.75 4.62 3.86 1yakA1 PHE 51 HB2 -0.88 0.06 0.08 -0.04 3.15 2.36 1yakA1 PHE 51 HB3 -0.33 0.08 0.19 -0.04 3.06 2.97 1yakA1 PHE 51 HD2 -0.20 0.02 -0.04 -0.04 7.28 7.02 1yakA1 PHE 51 HE2 -0.13 0.00 -0.02 -0.04 7.38 7.19 1yakA1 PHE 51 HZ -0.72 -0.02 -0.06 -0.04 7.32 6.48 1yakA1 ALA 52 H -0.09 0.71 -0.22 -0.55 8.40 8.26 1yakA1 ALA 52 HA -0.17 -0.01 0.43 -0.75 4.34 3.83 1yakA1 ALA 52 HB3 -0.03 0.06 0.10 -0.04 1.41 1.49 1yakA1 LYS 53 H -0.13 0.44 -0.08 -0.55 8.42 8.11 1yakA1 LYS 53 HA -0.12 0.02 0.50 -0.75 4.32 3.97 1yakA1 LYS 53 HB2 0.09 0.08 0.17 -0.04 1.87 2.17 1yakA1 LYS 53 HB3 0.06 -0.05 0.05 -0.04 1.79 1.81 1yakA1 LYS 53 HG2 -0.07 -0.06 0.04 -0.04 1.46 1.33 1yakA1 LYS 53 HG3 -0.10 0.20 0.14 -0.04 1.46 1.65 1yakA1 LYS 53 HD2 -0.14 -0.02 -0.05 -0.04 1.69 1.44 1yakA1 LYS 53 HD3 -0.09 -0.01 -0.08 -0.04 1.68 1.46 1yakA1 LYS 53 HE2 0.09 -0.01 -0.03 -0.04 2.99 3.01 1yakA1 LYS 53 HE3 0.24 -0.01 -0.01 -0.04 2.99 3.17 1yakA1 VAL 54 H -0.18 0.68 -0.15 -0.55 8.24 8.04 1yakA1 VAL 54 HA 0.25 0.01 0.39 -0.75 4.13 4.02 1yakA1 VAL 54 HB -0.29 0.12 0.09 -0.04 2.12 2.00 1yakA1 VAL 54 HG13 -0.09 -0.02 -0.10 -0.04 0.97 0.72 1yakA1 VAL 54 HG23 -0.60 0.02 -0.06 -0.04 0.95 0.27 1yakA1 GLN 55 H -0.27 0.50 -0.30 -0.55 8.47 7.85 1yakA1 GLN 55 HA -0.11 -0.02 0.40 -0.75 4.36 3.87 1yakA1 GLN 55 HB2 -0.25 0.16 0.21 -0.04 2.15 2.23 1yakA1 GLN 55 HB3 -0.10 -0.04 -0.08 -0.04 2.02 1.76 1yakA1 GLN 55 HG2 -0.22 -0.10 -0.01 -0.04 2.40 2.04 1yakA1 GLN 55 HG3 -1.00 0.13 0.01 -0.04 2.39 1.49 1yakA1 GLN 55 HE21 0.27 0.04 -0.11 -0.04 6.97 7.13 1yakA1 GLN 55 HE22 0.24 -0.05 -0.08 -0.04 7.69 7.76 1yakA1 SER 56 H -0.11 0.47 -0.32 -0.55 8.46 7.96 1yakA1 SER 56 HA -0.08 -0.02 0.43 -0.75 4.49 4.07 1yakA1 SER 56 HB2 -0.23 0.19 0.17 -0.04 3.95 4.05 1yakA1 SER 56 HB3 -0.17 -0.08 0.06 -0.04 3.93 3.70 1yakA1 PHE 57 H 0.02 0.45 -0.19 -0.55 8.34 8.08 1yakA1 PHE 57 HA 0.04 0.01 0.38 -0.75 4.62 4.29 1yakA1 PHE 57 HB2 0.05 0.13 0.20 -0.04 3.15 3.49 1yakA1 PHE 57 HB3 0.19 -0.05 -0.05 -0.04 3.06 3.11 1yakA1 PHE 57 HD2 0.12 -0.02 -0.03 -0.04 7.28 7.31 1yakA1 PHE 57 HE2 0.15 -0.01 -0.04 -0.04 7.38 7.44 1yakA1 PHE 57 HZ 0.06 -0.01 -0.03 -0.04 7.32 7.30 1yakA1 GLY 58 H 0.17 0.46 -0.44 -0.55 8.43 8.07 1yakA1 GLY 58 HA2 0.39 -0.05 0.28 -0.51 4.01 4.11 1yakA1 GLY 58 HA3 0.27 0.07 0.23 -0.51 4.01 4.07 1yakA1 ALA 59 H -0.00 0.41 -0.20 -0.55 8.40 8.07 1yakA1 ALA 59 HA -0.19 -0.08 0.41 -0.75 4.34 3.73 1yakA1 ALA 59 HB3 -0.09 0.02 0.10 -0.04 1.41 1.40 1yakA1 ALA 60 H -0.04 0.59 -0.13 -0.55 8.40 8.26 1yakA1 ALA 60 HA -0.12 -0.03 0.37 -0.75 4.34 3.81 1yakA1 ALA 60 HB3 -0.15 0.02 0.09 -0.04 1.41 1.32 1yakA1 TYR 61 H 0.13 0.41 -0.38 -0.55 8.29 7.89 1yakA1 TYR 61 HA 0.02 0.19 0.79 -0.75 4.56 4.81 1yakA1 TYR 61 HB2 0.13 0.09 -0.01 -0.04 3.06 3.23 1yakA1 TYR 61 HB3 0.10 -0.20 -0.05 -0.04 2.98 2.79 1yakA1 TYR 61 HD2 0.10 0.08 -0.03 -0.04 7.15 7.26 1yakA1 TYR 61 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.80 1yakA1 ALA 62 H -0.15 0.39 -0.21 -0.55 8.40 7.88 1yakA1 ALA 62 HA -0.45 -0.11 0.44 -0.75 4.34 3.47 1yakA1 ALA 62 HB3 -0.54 -0.01 0.02 -0.04 1.41 0.84 1yakA1 LYS 63 H -0.09 0.03 0.20 -0.55 8.42 8.00 1yakA1 LYS 63 HA -0.01 0.26 0.57 -0.75 4.32 4.39 1yakA1 ASP 64 H -0.10 0.05 -0.13 -0.55 8.40 7.67 1yakA1 ASP 64 HA -0.02 0.29 0.95 -0.75 4.63 5.10 1yakA1 ASP 64 HB2 0.04 -0.05 0.07 -0.04 2.71 2.72 1yakA1 ASP 64 HB3 0.01 0.15 -0.03 -0.04 2.70 2.79 1yakA1 LEU 65 H -0.01 0.26 0.12 -0.55 8.37 8.19 1yakA1 LEU 65 HA -0.04 0.14 0.31 -0.75 4.35 4.01 1yakA1 LEU 65 HB2 -0.01 0.09 0.14 -0.04 1.64 1.81 1yakA1 LEU 65 HB3 0.01 -0.03 0.10 -0.04 1.64 1.68 1yakA1 LEU 65 HG 0.01 -0.03 -0.12 -0.04 1.64 1.46 1yakA1 LEU 65 HD13 -0.03 0.02 0.03 -0.04 0.93 0.91 1yakA1 LEU 65 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.86 1yakA1 TYR 66 H 0.11 0.07 -0.33 -0.55 8.29 7.59 1yakA1 TYR 66 HA -0.04 0.09 0.39 -0.75 4.56 4.25 1yakA1 TYR 66 HB2 -0.03 0.05 0.08 -0.04 3.06 3.11 1yakA1 TYR 66 HB3 -0.04 -0.07 0.08 -0.04 2.98 2.91 1yakA1 TYR 66 HD2 -0.03 -0.01 0.01 -0.04 7.15 7.08 1yakA1 TYR 66 HE2 -0.02 0.03 -0.03 -0.04 6.85 6.78 1yakA1 THR 67 H -0.12 0.12 -0.06 -0.55 8.28 7.67 1yakA1 THR 67 HA -0.54 0.03 0.38 -0.75 4.39 3.49 1yakA1 THR 67 HB -0.28 0.03 0.13 -0.04 4.32 4.17 1yakA1 THR 67 HG23 -0.44 0.01 -0.05 -0.04 1.22 0.70 1yakA1 THR 68 H -0.18 0.47 -0.27 -0.55 8.28 7.75 1yakA1 THR 68 HA -0.21 0.04 0.43 -0.75 4.39 3.90 1yakA1 THR 68 HB -0.09 0.12 0.15 -0.04 4.32 4.46 1yakA1 THR 68 HG23 -0.09 -0.02 -0.18 -0.04 1.22 0.89 1yakA1 GLY 69 H -0.10 0.59 -0.07 -0.55 8.43 8.30 1yakA1 GLY 69 HA2 -0.06 0.01 0.44 -0.51 4.01 3.89 1yakA1 GLY 69 HA3 -0.04 0.05 0.34 -0.51 4.01 3.85 1yakA1 ARG 70 H -0.28 0.61 -0.06 -0.55 8.46 8.18 1yakA1 ARG 70 HA -0.13 -0.01 0.43 -0.75 4.34 3.87 1yakA1 ARG 70 HB2 -0.48 0.06 0.23 -0.04 1.90 1.67 1yakA1 ARG 70 HB3 -0.36 -0.03 -0.01 -0.04 1.80 1.35 1yakA1 ARG 70 HG2 -0.50 0.02 0.00 -0.04 1.67 1.15 1yakA1 ARG 70 HG3 -0.99 -0.06 -0.05 -0.04 1.67 0.52 1yakA1 ARG 70 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1yakA1 ARG 70 HD3 -0.17 -0.00 -0.01 -0.04 3.22 3.00 1yakA1 MET 71 H -0.23 0.81 -0.04 -0.55 8.47 8.47 1yakA1 MET 71 HA -0.21 -0.02 0.42 -0.75 4.52 3.96 1yakA1 MET 71 HB2 -0.16 0.09 0.13 -0.04 2.15 2.16 1yakA1 MET 71 HB3 -0.05 0.08 -0.02 -0.04 2.03 2.00 1yakA1 MET 71 HG2 -0.22 0.05 -0.01 -0.04 2.63 2.40 1yakA1 MET 71 HG3 -0.16 -0.02 -0.20 -0.04 2.56 2.14 1yakA1 MET 71 HE3 0.09 -0.00 0.02 -0.04 2.10 2.18 1yakA1 ALA 72 H -0.10 0.73 -0.03 -0.55 8.40 8.46 1yakA1 ALA 72 HA -0.04 0.00 0.40 -0.75 4.34 3.95 1yakA1 ALA 72 HB3 -0.05 0.02 0.13 -0.04 1.41 1.48 1yakA1 SER 73 H -0.01 0.63 -0.30 -0.55 8.46 8.24 1yakA1 SER 73 HA 0.07 -0.03 0.39 -0.75 4.49 4.16 1yakA1 SER 73 HB2 0.05 0.07 0.16 -0.04 3.95 4.19 1yakA1 SER 73 HB3 0.11 0.29 0.25 -0.04 3.93 4.54 1yakA1 HIS 74 H 0.20 0.52 -0.03 -0.55 8.41 8.56 1yakA1 HIS 74 HA 0.11 -0.05 0.42 -0.75 4.63 4.35 1yakA1 HIS 74 HB2 0.04 0.17 0.15 -0.04 3.26 3.59 1yakA1 HIS 74 HB3 0.14 -0.04 0.02 -0.04 3.20 3.29 1yakA1 HIS 74 HD2 0.01 -0.04 0.04 -0.04 6.97 6.93 1yakA1 HIS 74 HE1 -0.22 0.01 0.02 -0.04 7.75 7.52 1yakA1 ALA 75 H 0.08 0.48 -0.45 -0.55 8.40 7.96 1yakA1 ALA 75 HA 0.03 0.01 0.49 -0.75 4.34 4.12 1yakA1 ALA 75 HB3 -0.03 0.04 0.07 -0.04 1.41 1.45 1yakA1 GLN 76 H 0.08 0.52 -0.06 -0.55 8.47 8.46 1yakA1 GLN 76 HA 0.08 0.02 0.51 -0.75 4.36 4.22 1yakA1 GLN 76 HB2 0.04 0.03 0.15 -0.04 2.15 2.33 1yakA1 GLN 76 HB3 0.09 0.17 0.23 -0.04 2.02 2.48 1yakA1 GLN 76 HG2 0.13 -0.08 -0.07 -0.04 2.40 2.33 1yakA1 GLN 76 HG3 0.04 -0.02 0.06 -0.04 2.39 2.43 1yakA1 GLN 76 HE21 0.06 -0.01 -0.01 -0.04 6.97 6.96 1yakA1 GLN 76 HE22 0.09 -0.03 -0.05 -0.04 7.69 7.66 1yakA1 GLY 77 H 0.16 0.61 -0.02 -0.55 8.43 8.62 1yakA1 GLY 77 HA2 0.21 -0.04 0.37 -0.51 4.01 4.04 1yakA1 GLY 77 HA3 0.23 0.07 0.30 -0.51 4.01 4.09 1yakA1 THR 78 H 0.18 0.50 -0.30 -0.55 8.28 8.11 1yakA1 THR 78 HA 0.20 -0.01 0.40 -0.75 4.39 4.24 1yakA1 THR 78 HB 0.13 0.17 0.10 -0.04 4.32 4.68 1yakA1 THR 78 HG23 0.16 -0.01 -0.06 -0.04 1.22 1.27 1yakA1 TYR 79 H 0.21 0.36 -0.38 -0.55 8.29 7.93 1yakA1 TYR 79 HA 0.00 0.05 0.50 -0.75 4.56 4.36 1yakA1 TYR 79 HB2 -0.01 0.01 0.13 -0.04 3.06 3.16 1yakA1 TYR 79 HB3 0.01 0.24 0.27 -0.04 2.98 3.46 1yakA1 TYR 79 HD2 -0.02 0.02 -0.02 -0.04 7.15 7.09 1yakA1 TYR 79 HE2 -0.03 -0.01 -0.03 -0.04 6.85 6.74 1yakA1 GLU 80 H 0.13 0.54 0.01 -0.55 8.60 8.73 1yakA1 GLU 80 HA -0.25 0.02 0.45 -0.75 4.29 3.75 1yakA1 GLU 80 HB2 0.04 0.06 0.18 -0.04 2.09 2.33 1yakA1 GLU 80 HB3 -0.05 -0.05 0.02 -0.04 1.99 1.88 1yakA1 GLU 80 HG2 0.14 -0.03 0.02 -0.04 2.34 2.43 1yakA1 GLU 80 HG3 0.21 0.24 0.05 -0.04 2.34 2.79 1yakA1 ALA 81 H 0.02 0.79 0.05 -0.55 8.40 8.71 1yakA1 ALA 81 HA -0.21 -0.05 0.33 -0.75 4.34 3.66 1yakA1 ALA 81 HB3 0.14 0.01 0.05 -0.04 1.41 1.57 1yakA1 GLU 82 H -0.08 0.39 -0.51 -0.55 8.60 7.86 1yakA1 GLU 82 HA -0.11 0.00 0.42 -0.75 4.29 3.86 1yakA1 GLU 82 HB2 -0.04 0.13 0.14 -0.04 2.09 2.27 1yakA1 GLU 82 HB3 -0.14 0.12 0.14 -0.04 1.99 2.07 1yakA1 GLU 82 HG2 -0.05 -0.04 0.04 -0.04 2.34 2.25 1yakA1 GLU 82 HG3 -0.03 -0.00 0.02 -0.04 2.34 2.28 1yakA1 MET 83 H -0.28 0.49 -0.06 -0.55 8.47 8.07 1yakA1 MET 83 HA -0.14 -0.02 0.42 -0.75 4.52 4.02 1yakA1 MET 83 HB2 -0.29 0.15 0.29 -0.04 2.15 2.26 1yakA1 MET 83 HB3 -0.18 -0.08 0.01 -0.04 2.03 1.74 1yakA1 MET 83 HG2 -0.90 0.24 0.11 -0.04 2.63 2.05 1yakA1 MET 83 HG3 -0.51 -0.06 0.03 -0.04 2.56 1.97 1yakA1 MET 83 HE3 -0.03 -0.01 0.00 -0.04 2.10 2.02 1yakA1 ALA 84 H -0.15 0.65 -0.03 -0.55 8.40 8.32 1yakA1 ALA 84 HA -0.08 -0.02 0.38 -0.75 4.34 3.87 1yakA1 ALA 84 HB3 -0.16 0.02 0.05 -0.04 1.41 1.28 1yakA1 LEU 85 H -0.12 0.45 -0.27 -0.55 8.37 7.88 1yakA1 LEU 85 HA 0.01 0.02 0.64 -0.75 4.35 4.27 1yakA1 LEU 85 HB2 -0.31 0.16 0.08 -0.04 1.64 1.52 1yakA1 LEU 85 HB3 -0.62 -0.09 0.08 -0.04 1.64 0.96 1yakA1 LEU 85 HG -0.16 0.07 0.01 -0.04 1.64 1.52 1yakA1 LEU 85 HD13 -0.23 -0.01 -0.03 -0.04 0.93 0.62 1yakA1 LEU 85 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 1yakA1 HIS 86 H 0.02 0.42 -0.24 -0.55 8.41 8.06 1yakA1 HIS 86 HA -0.04 -0.01 0.37 -0.75 4.63 4.20 1yakA1 HIS 86 HB2 -0.09 0.13 0.11 -0.04 3.26 3.37 1yakA1 HIS 86 HB3 -0.05 0.05 0.20 -0.04 3.20 3.35 1yakA1 HIS 86 HD2 -0.05 0.00 -0.01 -0.04 6.97 6.87 1yakA1 HIS 86 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 1yakA1 ARG 87 H 0.12 0.32 -0.11 -0.55 8.46 8.24 1yakA1 ARG 87 HA 0.14 0.04 0.39 -0.75 4.34 4.15 1yakA1 ARG 87 HB2 0.07 0.03 0.12 -0.04 1.90 2.08 1yakA1 ARG 87 HB3 0.06 0.05 0.15 -0.04 1.80 2.02 1yakA1 ARG 87 HG2 0.04 -0.00 -0.02 -0.04 1.67 1.65 1yakA1 ARG 87 HG3 0.06 -0.01 -0.26 -0.04 1.67 1.41 1yakA1 ARG 87 HD2 0.05 -0.00 0.01 -0.04 3.22 3.24 1yakA1 ARG 87 HD3 0.04 0.01 0.02 -0.04 3.22 3.25 1yakA1 GLU 88 H 0.11 0.20 -0.09 -0.55 8.60 8.28 1yakA1 GLU 88 HA 0.08 0.00 0.38 -0.75 4.29 3.99 1yakA1 GLU 88 HB2 0.10 0.00 0.11 -0.04 2.09 2.27 1yakA1 GLU 88 HB3 0.27 0.09 0.13 -0.04 1.99 2.44 1yakA1 GLU 88 HG2 0.11 0.02 -0.23 -0.04 2.34 2.21 1yakA1 GLU 88 HG3 0.03 -0.07 -0.03 -0.04 2.34 2.23 1yakA1 PHE 89 H 0.48 0.59 -0.10 -0.55 8.34 8.75 1yakA1 PHE 89 HA 0.08 -0.05 0.40 -0.75 4.62 4.29 1yakA1 PHE 89 HB2 -0.01 0.18 0.12 -0.04 3.15 3.40 1yakA1 PHE 89 HB3 0.06 -0.04 -0.03 -0.04 3.06 3.01 1yakA1 PHE 89 HD2 0.17 -0.02 0.02 -0.04 7.28 7.40 1yakA1 PHE 89 HE2 0.42 -0.03 -0.04 -0.04 7.38 7.70 1yakA1 PHE 89 HZ 0.50 -0.01 -0.04 -0.04 7.32 7.73 1yakA1 ALA 90 H 0.03 0.62 -0.08 -0.55 8.40 8.42 1yakA1 ALA 90 HA -0.00 -0.05 0.42 -0.75 4.34 3.95 1yakA1 ALA 90 HB3 -0.08 0.01 0.16 -0.04 1.41 1.46 1yakA1 GLU 91 H 0.05 0.47 -0.13 -0.55 8.60 8.44 1yakA1 GLU 91 HA 0.02 -0.01 0.44 -0.75 4.29 3.99 1yakA1 GLU 91 HB2 0.04 0.11 0.19 -0.04 2.09 2.39 1yakA1 GLU 91 HB3 0.01 -0.05 0.08 -0.04 1.99 1.99 1yakA1 GLU 91 HG2 0.03 -0.01 0.03 -0.04 2.34 2.34 1yakA1 GLU 91 HG3 0.02 -0.06 0.00 -0.04 2.34 2.26 1yakA1 LEU 92 H -0.00 0.57 0.14 -0.55 8.37 8.54 1yakA1 LEU 92 HA -0.04 -0.03 0.33 -0.75 4.35 3.86 1yakA1 LEU 92 HB2 -0.12 0.08 0.09 -0.04 1.64 1.64 1yakA1 LEU 92 HB3 -0.13 -0.11 0.09 -0.04 1.64 1.44 1yakA1 LEU 92 HG -0.04 0.11 0.12 -0.04 1.64 1.79 1yakA1 LEU 92 HD13 -0.13 -0.06 -0.01 -0.04 0.93 0.69 1yakA1 LEU 92 HD23 -0.05 -0.01 0.05 -0.04 0.89 0.84 1yakA1 LEU 93 H 0.02 0.54 -0.54 -0.55 8.37 7.83 1yakA1 LEU 93 HA 0.02 0.04 0.89 -0.75 4.35 4.54 1yakA1 LEU 93 HB2 0.08 0.14 0.04 -0.04 1.64 1.86 1yakA1 LEU 93 HB3 0.09 -0.11 -0.01 -0.04 1.64 1.56 1yakA1 LEU 93 HG 0.03 -0.02 -0.14 -0.04 1.64 1.47 1yakA1 LEU 93 HD13 0.26 -0.02 -0.08 -0.04 0.93 1.05 1yakA1 LEU 93 HD23 0.12 0.00 -0.09 -0.04 0.89 0.89 1yakA1 GLU 94 H 0.03 0.07 0.07 -0.55 8.60 8.23 1yakA1 GLU 94 HA 0.02 0.19 0.51 -0.75 4.29 4.27 1yakA1 GLU 94 HB2 0.03 -0.06 0.25 -0.04 2.09 2.28 1yakA1 GLU 94 HB3 0.02 -0.02 0.14 -0.04 1.99 2.09 1yakA1 GLU 94 HG2 0.02 -0.01 0.11 -0.04 2.34 2.41 1yakA1 GLU 94 HG3 0.02 -0.03 0.07 -0.04 2.34 2.35 1yakA1 ILE 95 H 0.03 0.84 0.06 -0.55 8.25 8.64 1yakA1 ILE 95 HA 0.05 0.03 0.70 -0.75 4.18 4.20 1yakA1 ILE 95 HB 0.02 0.07 0.24 -0.04 1.89 2.18 1yakA1 ILE 95 HG12 0.06 -0.06 -0.13 -0.04 1.49 1.32 1yakA1 ILE 95 HG13 0.06 0.05 -0.21 -0.04 1.21 1.06 1yakA1 ILE 95 HG23 0.02 0.01 -0.04 -0.04 0.93 0.87 1yakA1 ILE 95 HD13 0.05 -0.02 -0.12 -0.04 0.88 0.75 1yakA1 SER 96 H 0.04 0.22 0.15 -0.55 8.46 8.32 1yakA1 SER 96 HA 0.04 0.16 0.39 -0.75 4.49 4.32 1yakA1 SER 96 HB2 0.03 -0.07 0.20 -0.04 3.95 4.07 1yakA1 SER 96 HB3 0.04 0.17 0.12 -0.04 3.93 4.21 1yakA1 GLU 97 H 0.04 0.11 0.24 -0.55 8.60 8.45 1yakA1 GLU 97 HA 0.05 0.24 0.85 -0.75 4.29 4.67 1yakA1 GLU 97 HB2 0.04 0.05 0.09 -0.04 2.09 2.23 1yakA1 GLU 97 HB3 0.03 0.02 0.01 -0.04 1.99 2.01 1yakA1 GLU 97 HG2 0.04 -0.03 0.10 -0.04 2.34 2.41 1yakA1 GLU 97 HG3 0.04 0.07 0.04 -0.04 2.34 2.45 1yakA1 GLU 98 H 0.04 0.02 0.14 -0.55 8.60 8.25 1yakA1 GLU 98 HA 0.04 0.15 0.45 -0.75 4.29 4.17 1yakA1 GLU 98 HB2 0.03 0.01 0.13 -0.04 2.09 2.22 1yakA1 GLU 98 HB3 0.03 0.01 0.04 -0.04 1.99 2.03 1yakA1 GLU 98 HG2 0.03 0.03 0.11 -0.04 2.34 2.47 1yakA1 GLU 98 HG3 0.03 0.02 0.13 -0.04 2.34 2.48 1yakA1 GLU 99 H 0.05 -0.10 -1.07 -0.55 8.60 6.94 1yakA1 GLU 99 HA 0.07 0.22 0.70 -0.75 4.29 4.53 1yakA1 GLU 99 HB2 0.06 0.04 -0.08 -0.04 2.09 2.06 1yakA1 GLU 99 HB3 0.08 0.09 -0.12 -0.04 1.99 1.99 1yakA1 GLU 99 HG2 0.07 0.08 -0.06 -0.04 2.34 2.38 1yakA1 GLU 99 HG3 0.05 -0.11 -0.21 -0.04 2.34 2.03 1yakA1 ARG 100 H 0.06 0.21 -0.11 -0.55 8.46 8.06 1yakA1 ARG 100 HA 0.04 0.04 0.27 -0.75 4.34 3.94 1yakA1 ARG 100 HB2 0.05 -0.03 0.15 -0.04 1.90 2.03 1yakA1 ARG 100 HB3 0.03 0.02 0.05 -0.04 1.80 1.85 1yakA1 ARG 100 HG2 0.01 -0.03 0.05 -0.04 1.67 1.66 1yakA1 ARG 100 HG3 0.04 0.27 0.13 -0.04 1.67 2.07 1yakA1 ARG 100 HD2 0.06 -0.04 0.04 -0.04 3.22 3.24 1yakA1 ARG 100 HD3 0.05 -0.02 0.02 -0.04 3.22 3.23 1yakA1 LYS 101 H 0.07 0.09 -0.83 -0.55 8.42 7.20 1yakA1 LYS 101 HA 0.09 0.15 0.69 -0.75 4.32 4.49 1yakA1 LYS 101 HB2 0.05 -0.00 -0.02 -0.04 1.87 1.86 1yakA1 LYS 101 HB3 0.05 -0.01 0.02 -0.04 1.79 1.81 1yakA1 LYS 101 HG2 0.05 0.07 -0.03 -0.04 1.46 1.51 1yakA1 LYS 101 HG3 0.05 -0.02 0.01 -0.04 1.46 1.46 1yakA1 LYS 101 HD2 0.03 0.00 -0.02 -0.04 1.69 1.67 1yakA1 LYS 101 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.62 1yakA1 LYS 101 HE2 0.04 -0.23 0.14 -0.04 2.99 2.89 1yakA1 LYS 101 HE3 0.03 0.07 0.07 -0.04 2.99 3.13 1yakA1 ALA 102 H 0.07 0.10 -0.13 -0.55 8.40 7.90 1yakA1 ALA 102 HA 0.05 0.01 0.28 -0.75 4.34 3.93 1yakA1 ALA 102 HB3 0.05 -0.02 0.14 -0.04 1.41 1.54 1yakA1 PHE 103 H 0.22 0.07 -1.38 -0.55 8.34 6.71 1yakA1 PHE 103 HA 0.01 -0.06 0.33 -0.75 4.62 4.14 1yakA1 PHE 103 HB2 0.02 -0.06 -0.11 -0.04 3.15 2.96 1yakA1 PHE 103 HB3 0.04 0.20 -0.07 -0.04 3.06 3.19 1yakA1 PHE 103 HD2 0.01 0.01 -0.21 -0.04 7.28 7.05 1yakA1 PHE 103 HE2 -0.10 -0.07 -0.25 -0.04 7.38 6.92 1yakA1 PHE 103 HZ -0.13 -0.10 -0.15 -0.04 7.32 6.90 1yakA1 LYS 104 H -0.94 0.18 0.14 -0.55 8.42 7.24 1yakA1 LYS 104 HA -0.37 0.18 0.72 -0.75 4.32 4.10 1yakA1 LYS 104 HB2 -0.18 -0.07 0.05 -0.04 1.87 1.63 1yakA1 LYS 104 HB3 -0.13 0.03 -0.02 -0.04 1.79 1.62 1yakA1 LYS 104 HG2 -0.10 0.19 -0.41 -0.04 1.46 1.10 1yakA1 LYS 104 HG3 -0.11 -0.10 -0.05 -0.04 1.46 1.16 1yakA1 LYS 104 HD2 -0.14 -0.08 0.05 -0.04 1.69 1.48 1yakA1 LYS 104 HD3 -0.08 0.17 0.20 -0.04 1.68 1.92 1yakA1 LYS 104 HE2 -0.03 0.09 -0.04 -0.04 2.99 2.97 1yakA1 LYS 104 HE3 -0.09 -0.09 -0.02 -0.04 2.99 2.76 1yakA1 PRO 105 HA -0.48 -0.00 0.56 -0.51 4.44 4.00 1yakA1 PRO 105 HB2 -0.32 0.01 -0.07 -0.04 2.28 1.86 1yakA1 PRO 105 HB3 -1.97 0.02 0.04 -0.04 2.02 0.07 1yakA1 PRO 105 HG2 0.04 0.01 0.06 -0.04 2.03 2.11 1yakA1 PRO 105 HG3 -0.12 0.04 0.03 -0.04 2.03 1.94 1yakA1 PRO 105 HD2 -0.15 0.12 0.20 -0.04 3.68 3.80 1yakA1 PRO 105 HD3 -0.20 0.15 0.08 -0.04 3.65 3.63 1yakA1 SER 106 H -0.18 0.05 0.19 -0.55 8.46 7.97 1yakA1 SER 106 HA -0.24 0.18 0.41 -0.75 4.49 4.08 1yakA1 SER 106 HB2 -0.20 0.05 0.02 -0.04 3.95 3.78 1yakA1 SER 106 HB3 -0.05 0.19 0.12 -0.04 3.93 4.14 1yakA1 PRO 107 HA -1.14 0.12 0.35 -0.51 4.44 3.26 1yakA1 PRO 107 HB2 -0.44 -0.01 0.04 -0.04 2.28 1.83 1yakA1 PRO 107 HB3 -0.72 0.08 0.05 -0.04 2.02 1.39 1yakA1 PRO 107 HG2 -0.67 0.19 -0.02 -0.04 2.03 1.50 1yakA1 PRO 107 HG3 -2.27 0.04 -0.01 -0.04 2.03 -0.25 1yakA1 PRO 107 HD2 -0.52 0.07 0.00 -0.04 3.68 3.19 1yakA1 PRO 107 HD3 -1.11 0.12 -0.06 -0.04 3.65 2.56 1yakA1 THR 108 H -0.24 0.17 -0.16 -0.55 8.28 7.50 1yakA1 THR 108 HA 0.03 0.08 0.33 -0.75 4.39 4.08 1yakA1 THR 108 HB -0.15 -0.02 0.00 -0.04 4.32 4.11 1yakA1 THR 108 HG23 0.04 0.02 -0.25 -0.04 1.22 0.99 1yakA1 ALA 109 H -0.06 0.07 -0.29 -0.55 8.40 7.57 1yakA1 ALA 109 HA 0.38 0.06 0.37 -0.75 4.34 4.39 1yakA1 ALA 109 HB3 0.12 0.04 0.07 -0.04 1.41 1.61 1yakA1 TYR 110 H 0.18 0.57 -0.32 -0.55 8.29 8.17 1yakA1 TYR 110 HA 0.25 0.03 0.43 -0.75 4.56 4.52 1yakA1 TYR 110 HB2 0.27 0.06 -0.04 -0.04 3.06 3.31 1yakA1 TYR 110 HB3 0.20 0.08 0.08 -0.04 2.98 3.31 1yakA1 TYR 110 HD2 0.24 0.02 -0.11 -0.04 7.15 7.25 1yakA1 TYR 110 HE2 0.12 -0.00 -0.05 -0.04 6.85 6.88 1yakA1 SER 111 H 0.13 0.75 -0.01 -0.55 8.46 8.78 1yakA1 SER 111 HA 0.03 0.02 0.37 -0.75 4.49 4.16 1yakA1 SER 111 HB2 0.10 0.03 0.11 -0.04 3.95 4.15 1yakA1 SER 111 HB3 0.16 -0.04 -0.02 -0.04 3.93 3.99 1yakA1 TYR 112 H -0.04 0.63 -0.16 -0.55 8.29 8.17 1yakA1 TYR 112 HA -1.16 0.03 0.45 -0.75 4.56 3.13 1yakA1 TYR 112 HB2 -0.15 0.06 0.10 -0.04 3.06 3.02 1yakA1 TYR 112 HB3 0.05 0.06 0.13 -0.04 2.98 3.18 1yakA1 TYR 112 HD2 -0.07 -0.04 -0.03 -0.04 7.15 6.98 1yakA1 TYR 112 HE2 -0.20 0.02 -0.05 -0.04 6.85 6.58 1yakA1 THR 113 H 0.04 0.54 -0.08 -0.55 8.28 8.23 1yakA1 THR 113 HA -0.20 -0.00 0.35 -0.75 4.39 3.78 1yakA1 THR 113 HB -0.21 -0.06 0.03 -0.04 4.32 4.04 1yakA1 THR 113 HG23 -0.17 0.01 0.05 -0.04 1.22 1.07 1yakA1 SER 114 H -0.16 0.50 -0.38 -0.55 8.46 7.87 1yakA1 SER 114 HA 0.00 -0.00 0.41 -0.75 4.49 4.15 1yakA1 SER 114 HB2 -0.11 0.14 0.15 -0.04 3.95 4.09 1yakA1 SER 114 HB3 -0.01 -0.07 -0.01 -0.04 3.93 3.80 1yakA1 HIS 115 H 0.03 0.46 -0.28 -0.55 8.41 8.08 1yakA1 HIS 115 HA 0.06 -0.02 0.38 -0.75 4.63 4.29 1yakA1 HIS 115 HB2 0.10 -0.02 0.13 -0.04 3.26 3.42 1yakA1 HIS 115 HB3 0.00 0.32 0.27 -0.04 3.20 3.75 1yakA1 HIS 115 HD2 0.30 0.02 -0.04 -0.04 6.97 7.20 1yakA1 HIS 115 HE1 0.11 -0.05 0.02 -0.04 7.75 7.79 1yakA1 MET 116 H -0.03 0.41 -0.12 -0.55 8.47 8.18 1yakA1 MET 116 HA -0.27 0.02 0.41 -0.75 4.52 3.93 1yakA1 MET 116 HB2 -0.32 0.10 0.12 -0.04 2.15 2.01 1yakA1 MET 116 HB3 -0.26 -0.05 -0.01 -0.04 2.03 1.68 1yakA1 MET 116 HG2 0.03 0.03 -0.05 -0.04 2.63 2.59 1yakA1 MET 116 HG3 0.08 0.09 0.00 -0.04 2.56 2.69 1yakA1 MET 116 HE3 -0.56 0.01 -0.09 -0.04 2.10 1.42 1yakA1 TYR 117 H -0.06 0.56 -0.21 -0.55 8.29 8.04 1yakA1 TYR 117 HA -0.10 -0.01 0.45 -0.75 4.56 4.15 1yakA1 TYR 117 HB2 -0.09 0.15 0.18 -0.04 3.06 3.27 1yakA1 TYR 117 HB3 -0.07 -0.06 0.02 -0.04 2.98 2.82 1yakA1 TYR 117 HD2 -0.07 0.03 -0.05 -0.04 7.15 7.01 1yakA1 TYR 117 HE2 0.03 -0.03 -0.05 -0.04 6.85 6.75 1yakA1 ARG 118 H 0.02 0.55 -0.19 -0.55 8.46 8.28 1yakA1 ARG 118 HA 0.00 -0.01 0.40 -0.75 4.34 3.98 1yakA1 ARG 118 HB2 0.06 0.06 0.09 -0.04 1.90 2.06 1yakA1 ARG 118 HB3 0.04 0.11 0.08 -0.04 1.80 1.99 1yakA1 ARG 118 HG2 0.01 -0.05 -0.01 -0.04 1.67 1.59 1yakA1 ARG 118 HG3 0.04 -0.03 0.02 -0.04 1.67 1.66 1yakA1 ARG 118 HD2 0.10 0.02 -0.08 -0.04 3.22 3.21 1yakA1 ARG 118 HD3 0.05 -0.04 -0.06 -0.04 3.22 3.14 1yakA1 SER 119 H -0.13 0.44 -0.30 -0.55 8.46 7.93 1yakA1 SER 119 HA -0.06 0.01 0.34 -0.75 4.49 4.03 1yakA1 SER 119 HB2 -0.06 -0.01 -0.10 -0.04 3.95 3.74 1yakA1 SER 119 HB3 -0.17 0.04 0.11 -0.04 3.93 3.87 1yakA1 VAL 120 H -0.11 0.35 -0.38 -0.55 8.24 7.55 1yakA1 VAL 120 HA -0.17 -0.04 0.32 -0.75 4.13 3.49 1yakA1 VAL 120 HB -0.28 0.25 0.15 -0.04 2.12 2.20 1yakA1 VAL 120 HG13 -0.86 -0.02 -0.12 -0.04 0.97 -0.08 1yakA1 VAL 120 HG23 -0.12 0.03 0.07 -0.04 0.95 0.90 1yakA1 LEU 121 H -0.12 0.37 -0.18 -0.55 8.37 7.89 1yakA1 LEU 121 HA -0.10 0.01 0.34 -0.75 4.35 3.84 1yakA1 LEU 121 HB2 -0.06 0.17 0.14 -0.04 1.64 1.86 1yakA1 LEU 121 HB3 -0.04 -0.02 -0.00 -0.04 1.64 1.53 1yakA1 LEU 121 HG -0.03 -0.03 0.06 -0.04 1.64 1.60 1yakA1 LEU 121 HD13 -0.07 0.01 -0.00 -0.04 0.93 0.83 1yakA1 LEU 121 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.84 1yakA1 SER 122 H -0.14 0.41 -0.83 -0.55 8.46 7.34 1yakA1 SER 122 HA -0.08 0.10 0.59 -0.75 4.49 4.34 1yakA1 SER 122 HB2 -0.07 -0.10 0.10 -0.04 3.95 3.85 1yakA1 SER 122 HB3 -0.06 0.05 0.06 -0.04 3.93 3.93 1yakA1 GLY 123 H -0.40 0.80 -0.06 -0.55 8.43 8.22 1yakA1 GLY 123 HA2 -1.62 0.04 0.29 -0.51 4.01 2.22 1yakA1 GLY 123 HA3 -0.34 0.04 0.34 -0.51 4.01 3.53 1yakA1 ASN 124 H -0.25 0.13 -0.47 -0.55 8.53 7.39 1yakA1 ASN 124 HA -0.04 0.23 0.95 -0.75 4.76 5.15 1yakA1 ASN 124 HB2 -0.06 0.22 -0.07 -0.04 2.88 2.92 1yakA1 ASN 124 HB3 -0.07 -0.05 0.07 -0.04 2.79 2.70 1yakA1 ASN 124 HD21 -0.04 -0.02 -0.01 -0.04 7.03 6.91 1yakA1 ASN 124 HD22 -0.04 0.07 -0.00 -0.04 7.74 7.72 1yakA1 PHE 125 H 0.18 0.36 0.05 -0.55 8.34 8.37 1yakA1 PHE 125 HA 0.01 0.09 0.23 -0.75 4.62 4.20 1yakA1 PHE 125 HB2 0.06 0.26 -0.16 -0.04 3.15 3.26 1yakA1 PHE 125 HB3 0.01 -0.06 0.09 -0.04 3.06 3.05 1yakA1 PHE 125 HD2 0.02 0.01 -0.02 -0.04 7.28 7.25 1yakA1 PHE 125 HE2 -0.02 0.01 -0.07 -0.04 7.38 7.26 1yakA1 PHE 125 HZ -0.06 0.02 -0.07 -0.04 7.32 7.17 1yakA1 ALA 126 H -0.03 0.14 -0.20 -0.55 8.40 7.76 1yakA1 ALA 126 HA -0.37 0.06 0.36 -0.75 4.34 3.64 1yakA1 ALA 126 HB3 -0.13 0.02 -0.01 -0.04 1.41 1.24 1yakA1 GLU 127 H -0.08 0.27 -0.29 -0.55 8.60 7.95 1yakA1 GLU 127 HA 0.01 0.05 0.43 -0.75 4.29 4.02 1yakA1 GLU 127 HB2 -0.06 0.11 0.09 -0.04 2.09 2.20 1yakA1 GLU 127 HB3 -0.02 0.06 0.00 -0.04 1.99 1.99 1yakA1 GLU 127 HG2 0.01 0.01 -0.12 -0.04 2.34 2.19 1yakA1 GLU 127 HG3 -0.03 -0.12 -0.07 -0.04 2.34 2.08 1yakA1 ILE 128 H -0.09 0.36 -0.21 -0.55 8.25 7.77 1yakA1 ILE 128 HA -0.03 0.10 0.45 -0.75 4.18 3.95 1yakA1 ILE 128 HB 0.03 0.04 0.04 -0.04 1.89 1.96 1yakA1 ILE 128 HG12 -0.05 -0.02 -0.37 -0.04 1.49 1.01 1yakA1 ILE 128 HG13 -0.08 0.05 -0.23 -0.04 1.21 0.91 1yakA1 ILE 128 HG23 0.07 -0.00 -0.20 -0.04 0.93 0.75 1yakA1 ILE 128 HD13 0.03 -0.00 -0.21 -0.04 0.88 0.65 1yakA1 LEU 129 H -0.28 0.62 -0.05 -0.55 8.37 8.11 1yakA1 LEU 129 HA -0.00 0.05 0.41 -0.75 4.35 4.05 1yakA1 LEU 129 HB2 -0.79 0.02 0.06 -0.04 1.64 0.89 1yakA1 LEU 129 HB3 -0.28 0.07 0.09 -0.04 1.64 1.48 1yakA1 LEU 129 HG 0.20 -0.03 -0.15 -0.04 1.64 1.61 1yakA1 LEU 129 HD13 0.04 -0.00 0.01 -0.04 0.93 0.93 1yakA1 LEU 129 HD23 -0.03 0.01 -0.11 -0.04 0.89 0.73 1yakA1 ALA 130 H 0.09 0.50 -0.22 -0.55 8.40 8.23 1yakA1 ALA 130 HA 0.77 -0.03 0.40 -0.75 4.34 4.73 1yakA1 ALA 130 HB3 0.38 0.06 0.14 -0.04 1.41 1.95 1yakA1 ALA 131 H 0.14 0.28 -0.69 -0.55 8.40 7.58 1yakA1 ALA 131 HA 0.25 0.15 0.51 -0.75 4.34 4.50 1yakA1 ALA 131 HB3 -0.02 0.03 0.07 -0.04 1.41 1.44 1yakA1 LEU 132 H 0.17 0.30 -0.16 -0.55 8.37 8.14 1yakA1 LEU 132 HA 0.28 0.11 0.65 -0.75 4.35 4.64 1yakA1 LEU 132 HB2 0.25 0.05 0.08 -0.04 1.64 1.98 1yakA1 LEU 132 HB3 0.41 -0.07 0.07 -0.04 1.64 2.01 1yakA1 LEU 132 HG 0.05 0.20 -0.01 -0.04 1.64 1.84 1yakA1 LEU 132 HD13 0.00 -0.02 -0.12 -0.04 0.93 0.75 1yakA1 LEU 132 HD23 -0.14 -0.01 -0.06 -0.04 0.89 0.64 1yakA1 LEU 133 H 0.24 0.31 -0.25 -0.55 8.37 8.13 1yakA1 LEU 133 HA 0.38 0.02 0.29 -0.75 4.35 4.28 1yakA1 LEU 133 HB2 0.20 0.10 0.06 -0.04 1.64 1.96 1yakA1 LEU 133 HB3 0.15 0.09 0.06 -0.04 1.64 1.90 1yakA1 LEU 133 HG 0.49 -0.06 -0.23 -0.04 1.64 1.80 1yakA1 LEU 133 HD13 0.08 -0.01 -0.06 -0.04 0.93 0.90 1yakA1 LEU 133 HD23 -0.33 -0.00 -0.03 -0.04 0.89 0.48 1yakA1 PRO 134 HA 0.21 -0.05 0.42 -0.51 4.44 4.51 1yakA1 PRO 134 HB2 -0.07 0.06 -0.15 -0.04 2.28 2.08 1yakA1 PRO 134 HB3 -0.08 0.00 0.01 -0.04 2.02 1.91 1yakA1 PRO 134 HG2 -0.50 0.34 0.16 -0.04 2.03 1.99 1yakA1 PRO 134 HG3 -1.88 -0.03 0.02 -0.04 2.03 0.10 1yakA1 PRO 134 HD2 0.00 0.24 -0.17 -0.04 3.68 3.71 1yakA1 PRO 134 HD3 -0.20 0.15 0.06 -0.04 3.65 3.61 1yakA1 CYS 135 H 0.10 0.24 -0.51 -0.55 8.50 7.78 1yakA1 CYS 135 HA -0.17 0.00 0.28 -0.75 4.58 3.93 1yakA1 CYS 135 HB2 0.04 -0.01 0.06 -0.04 2.97 3.02 1yakA1 CYS 135 HB3 0.06 0.40 0.11 -0.04 2.97 3.50 1yakA1 TYR 136 H 0.29 0.36 -0.30 -0.55 8.29 8.09 1yakA1 TYR 136 HA 0.17 0.07 0.51 -0.75 4.56 4.56 1yakA1 TYR 136 HB2 0.13 0.11 0.22 -0.04 3.06 3.48 1yakA1 TYR 136 HB3 -0.04 -0.07 -0.04 -0.04 2.98 2.79 1yakA1 TYR 136 HD2 -0.12 0.07 -0.09 -0.04 7.15 6.96 1yakA1 TYR 136 HE2 0.07 -0.03 -0.07 -0.04 6.85 6.78 1yakA1 TRP 137 H 0.57 0.51 0.13 -0.55 7.97 8.64 1yakA1 TRP 137 HA 0.36 0.01 0.42 -0.75 4.62 4.65 1yakA1 TRP 137 HB2 0.28 0.03 0.09 -0.04 3.23 3.59 1yakA1 TRP 137 HB3 0.53 -0.01 0.03 -0.04 3.23 3.74 1yakA1 TRP 137 HD1 0.54 -0.04 0.07 -0.04 7.22 7.75 1yakA1 TRP 137 HE1 0.35 0.02 -0.05 -0.04 10.20 10.48 1yakA1 TRP 137 HE3 0.39 0.01 -0.12 -0.04 7.59 7.83 1yakA1 TRP 137 HZ2 0.05 0.01 -0.08 -0.04 7.44 7.37 1yakA1 TRP 137 HZ3 -0.03 0.02 -0.04 -0.04 7.13 7.04 1yakA1 TRP 137 HH2 -0.10 -0.06 -0.36 -0.04 7.19 6.64 1yakA1 LEU 138 H 0.04 0.71 0.04 -0.55 8.37 8.62 1yakA1 LEU 138 HA -1.25 0.01 0.45 -0.75 4.35 2.81 1yakA1 LEU 138 HB2 -1.20 -0.08 0.09 -0.04 1.64 0.41 1yakA1 LEU 138 HB3 -0.29 0.14 0.01 -0.04 1.64 1.46 1yakA1 LEU 138 HG -0.85 -0.04 0.06 -0.04 1.64 0.77 1yakA1 LEU 138 HD13 -1.36 0.02 -0.04 -0.04 0.93 -0.48 1yakA1 LEU 138 HD23 0.06 0.00 -0.19 -0.04 0.89 0.72 1yakA1 TYR 139 H 0.28 0.35 -0.32 -0.55 8.29 8.05 1yakA1 TYR 139 HA 0.06 0.00 0.40 -0.75 4.56 4.26 1yakA1 TYR 139 HB2 -0.05 0.29 0.17 -0.04 3.06 3.43 1yakA1 TYR 139 HB3 -0.48 -0.04 -0.02 -0.04 2.98 2.41 1yakA1 TYR 139 HD2 -1.23 -0.04 -0.03 -0.04 7.15 5.80 1yakA1 TYR 139 HE2 -0.30 -0.02 -0.03 -0.04 6.85 6.45 1yakA1 TYR 140 H 0.60 0.32 -0.23 -0.55 8.29 8.44 1yakA1 TYR 140 HA 0.42 0.39 0.53 -0.75 4.56 5.15 1yakA1 TYR 140 HB2 0.50 -0.01 0.06 -0.04 3.06 3.57 1yakA1 TYR 140 HB3 0.51 0.05 0.17 -0.04 2.98 3.66 1yakA1 TYR 140 HD2 0.45 0.09 -0.03 -0.04 7.15 7.62 1yakA1 TYR 140 HE2 0.21 0.07 -0.03 -0.04 6.85 7.06 1yakA1 GLU 141 H 0.35 0.53 -0.08 -0.55 8.60 8.86 1yakA1 GLU 141 HA -0.07 0.00 0.39 -0.75 4.29 3.86 1yakA1 GLU 141 HB2 0.30 0.10 0.16 -0.04 2.09 2.62 1yakA1 GLU 141 HB3 0.43 -0.02 -0.02 -0.04 1.99 2.33 1yakA1 GLU 141 HG2 0.34 -0.03 0.03 -0.04 2.34 2.64 1yakA1 GLU 141 HG3 0.67 0.04 0.03 -0.04 2.34 3.04 1yakA1 VAL 142 H 0.13 0.47 -0.25 -0.55 8.24 8.04 1yakA1 VAL 142 HA 0.18 0.03 0.44 -0.75 4.13 4.02 1yakA1 VAL 142 HB 0.06 0.06 0.12 -0.04 2.12 2.31 1yakA1 VAL 142 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 1yakA1 VAL 142 HG23 0.14 0.09 -0.01 -0.04 0.95 1.13 1yakA1 GLY 143 H 0.03 0.62 -0.10 -0.55 8.43 8.44 1yakA1 GLY 143 HA2 0.14 -0.04 0.29 -0.51 4.01 3.89 1yakA1 GLY 143 HA3 0.04 0.07 0.08 -0.51 4.01 3.70 1yakA1 GLU 144 H -0.18 0.66 -0.21 -0.55 8.60 8.32 1yakA1 GLU 144 HA -0.06 0.02 0.46 -0.75 4.29 3.96 1yakA1 GLU 144 HB2 -0.66 0.08 0.11 -0.04 2.09 1.58 1yakA1 GLU 144 HB3 -0.21 0.07 0.17 -0.04 1.99 1.98 1yakA1 GLU 144 HG2 -0.05 -0.01 -0.16 -0.04 2.34 2.07 1yakA1 GLU 144 HG3 -0.03 -0.02 0.04 -0.04 2.34 2.29 1yakA1 LYS 145 H -0.10 0.51 -0.14 -0.55 8.42 8.14 1yakA1 LYS 145 HA 0.02 -0.02 0.42 -0.75 4.32 3.99 1yakA1 LYS 145 HB2 -0.18 0.17 0.18 -0.04 1.87 2.00 1yakA1 LYS 145 HB3 -0.13 -0.06 0.07 -0.04 1.79 1.64 1yakA1 LYS 145 HG2 -0.19 -0.07 0.06 -0.04 1.46 1.22 1yakA1 LYS 145 HG3 -0.35 0.09 0.10 -0.04 1.46 1.26 1yakA1 LYS 145 HD2 -1.36 0.01 0.02 -0.04 1.69 0.32 1yakA1 LYS 145 HD3 -0.38 -0.01 0.03 -0.04 1.68 1.28 1yakA1 LYS 145 HE2 -0.67 -0.02 -0.00 -0.04 2.99 2.26 1yakA1 LYS 145 HE3 -0.66 -0.04 -0.01 -0.04 2.99 2.24 1yakA1 LEU 146 H 0.02 0.37 -0.46 -0.55 8.37 7.75 1yakA1 LEU 146 HA -0.10 0.14 0.85 -0.75 4.35 4.49 1yakA1 LEU 146 HB2 0.10 0.06 0.03 -0.04 1.64 1.78 1yakA1 LEU 146 HB3 0.00 -0.08 0.09 -0.04 1.64 1.61 1yakA1 LEU 146 HG 0.02 0.19 -0.10 -0.04 1.64 1.71 1yakA1 LEU 146 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.78 1yakA1 LEU 146 HD23 -0.11 -0.01 -0.10 -0.04 0.89 0.63 1yakA1 LEU 147 H 0.09 0.45 -0.16 -0.55 8.37 8.20 1yakA1 LEU 147 HA 0.09 -0.01 0.33 -0.75 4.35 4.01 1yakA1 LEU 147 HB2 0.13 0.17 0.19 -0.04 1.64 2.09 1yakA1 LEU 147 HB3 0.11 -0.09 -0.03 -0.04 1.64 1.59 1yakA1 LEU 147 HG 0.07 0.22 0.11 -0.04 1.64 2.01 1yakA1 LEU 147 HD13 0.09 0.02 0.06 -0.04 0.93 1.05 1yakA1 LEU 147 HD23 0.09 -0.05 -0.07 -0.04 0.89 0.82 1yakA1 HIS 148 H 0.41 0.14 -0.33 -0.55 8.41 8.09 1yakA1 HIS 148 HA 0.01 0.20 0.86 -0.75 4.63 4.94 1yakA1 HIS 148 HB2 -0.00 -0.04 0.17 -0.04 3.26 3.36 1yakA1 HIS 148 HB3 0.01 -0.05 0.02 -0.04 3.20 3.14 1yakA1 HIS 148 HD2 -0.01 -0.05 -0.01 -0.04 6.97 6.85 1yakA1 HIS 148 HE1 -0.04 0.07 0.04 -0.04 7.75 7.78 1yakA1 CYS 149 H -0.08 0.56 -0.35 -0.55 8.50 8.09 1yakA1 CYS 149 HA -0.15 0.04 0.64 -0.75 4.58 4.36 1yakA1 CYS 149 HB2 -0.08 0.18 0.16 -0.04 2.97 3.19 1yakA1 CYS 149 HB3 -0.09 0.23 0.16 -0.04 2.97 3.23 1yakA1 ASP 150 H -0.05 0.21 0.02 -0.55 8.40 8.03 1yakA1 ASP 150 HA -0.01 0.10 0.70 -0.75 4.63 4.67 1yakA1 ASP 150 HB2 -0.02 0.06 -0.16 -0.04 2.71 2.55 1yakA1 ASP 150 HB3 -0.03 -0.00 0.15 -0.04 2.70 2.78 1yakA1 PRO 151 HA 0.01 0.07 -0.01 -0.51 4.44 3.99 1yakA1 PRO 151 HB2 0.11 -0.30 0.10 -0.04 2.28 2.14 1yakA1 PRO 151 HB3 0.18 0.13 0.07 -0.04 2.02 2.36 1yakA1 PRO 151 HG2 0.08 -0.08 -0.16 -0.04 2.03 1.83 1yakA1 PRO 151 HG3 -0.00 0.24 0.06 -0.04 2.03 2.29 1yakA1 PRO 151 HD2 0.02 -0.04 0.07 -0.04 3.68 3.68 1yakA1 PRO 151 HD3 0.00 0.25 -0.26 -0.04 3.65 3.60 1yakA1 GLY 152 H -0.02 0.05 -0.11 -0.55 8.43 7.80 1yakA1 GLY 152 HA2 -0.12 -0.02 0.22 -0.51 4.01 3.58 1yakA1 GLY 152 HA3 -0.19 0.28 0.78 -0.51 4.01 4.37 1yakA1 HIS 153 H -0.01 0.09 -0.04 -0.55 8.41 7.90 1yakA1 HIS 153 HA -0.14 0.26 0.82 -0.75 4.63 4.81 1yakA1 HIS 153 HB2 -0.48 -0.08 0.05 -0.04 3.26 2.71 1yakA1 HIS 153 HB3 -0.46 -0.08 0.04 -0.04 3.20 2.66 1yakA1 HIS 153 HD2 0.01 0.07 -0.10 -0.04 6.97 6.90 1yakA1 HIS 153 HE1 -0.08 -0.05 0.04 -0.04 7.75 7.61 1yakA1 PRO 154 HA -0.03 0.08 0.42 -0.51 4.44 4.39 1yakA1 PRO 154 HB2 -0.08 0.01 0.12 -0.04 2.28 2.29 1yakA1 PRO 154 HB3 -0.03 0.06 0.09 -0.04 2.02 2.09 1yakA1 PRO 154 HG2 -0.04 0.09 0.10 -0.04 2.03 2.13 1yakA1 PRO 154 HG3 -0.04 0.07 0.08 -0.04 2.03 2.10 1yakA1 PRO 154 HD2 -0.05 0.12 0.23 -0.04 3.68 3.94 1yakA1 PRO 154 HD3 -0.07 0.24 0.17 -0.04 3.65 3.95 1yakA1 ILE 155 H -0.22 0.18 -0.14 -0.55 8.25 7.52 1yakA1 ILE 155 HA -0.23 0.05 0.32 -0.75 4.18 3.57 1yakA1 ILE 155 HB -0.37 0.04 0.07 -0.04 1.89 1.59 1yakA1 ILE 155 HG12 -0.57 -0.01 -0.09 -0.04 1.49 0.79 1yakA1 ILE 155 HG13 -0.95 -0.02 -0.00 -0.04 1.21 0.19 1yakA1 ILE 155 HG23 -0.87 0.01 -0.10 -0.04 0.93 -0.08 1yakA1 ILE 155 HD13 -0.28 0.02 -0.08 -0.04 0.88 0.50 1yakA1 TYR 156 H -0.38 0.17 -0.20 -0.55 8.29 7.33 1yakA1 TYR 156 HA -0.23 0.04 0.48 -0.75 4.56 4.10 1yakA1 TYR 156 HB2 -0.11 -0.02 0.13 -0.04 3.06 3.02 1yakA1 TYR 156 HB3 -0.17 0.18 0.09 -0.04 2.98 3.03 1yakA1 TYR 156 HD2 -0.55 0.01 -0.03 -0.04 7.15 6.54 1yakA1 TYR 156 HE2 -1.00 0.10 -0.06 -0.04 6.85 5.84 1yakA1 GLN 157 H 0.05 0.45 -0.06 -0.55 8.47 8.37 1yakA1 GLN 157 HA 0.10 0.11 0.41 -0.75 4.36 4.23 1yakA1 GLN 157 HB2 0.03 0.10 0.18 -0.04 2.15 2.42 1yakA1 GLN 157 HB3 0.05 -0.00 0.04 -0.04 2.02 2.06 1yakA1 GLN 157 HG2 0.03 0.05 0.03 -0.04 2.40 2.47 1yakA1 GLN 157 HG3 0.02 0.10 0.04 -0.04 2.39 2.51 1yakA1 GLN 157 HE21 -0.03 0.04 -0.13 -0.04 6.97 6.80 1yakA1 GLN 157 HE22 -0.03 -0.16 -0.13 -0.04 7.69 7.33 1yakA1 LYS 158 H 0.08 0.70 -0.06 -0.55 8.42 8.59 1yakA1 LYS 158 HA 0.11 -0.01 0.34 -0.75 4.32 4.00 1yakA1 LYS 158 HB2 0.09 0.08 0.06 -0.04 1.87 2.06 1yakA1 LYS 158 HB3 0.26 0.09 0.05 -0.04 1.79 2.14 1yakA1 LYS 158 HG2 0.24 -0.03 -0.03 -0.04 1.46 1.60 1yakA1 LYS 158 HG3 0.19 -0.02 -0.05 -0.04 1.46 1.54 1yakA1 LYS 158 HD2 0.07 -0.01 0.02 -0.04 1.69 1.72 1yakA1 LYS 158 HD3 0.07 0.00 -0.01 -0.04 1.68 1.70 1yakA1 LYS 158 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 1yakA1 LYS 158 HE3 0.07 -0.00 -0.02 -0.04 2.99 3.00 1yakA1 TRP 159 H 0.42 0.53 -0.17 -0.55 7.97 8.20 1yakA1 TRP 159 HA 0.27 -0.03 0.42 -0.75 4.62 4.52 1yakA1 TRP 159 HB2 0.44 0.06 0.15 -0.04 3.23 3.83 1yakA1 TRP 159 HB3 0.22 0.15 0.15 -0.04 3.23 3.71 1yakA1 TRP 159 HD1 0.93 -0.01 -0.01 -0.04 7.22 8.09 1yakA1 TRP 159 HE1 0.85 -0.02 -0.05 -0.04 10.20 10.95 1yakA1 TRP 159 HE3 0.14 0.11 -0.34 -0.04 7.59 7.46 1yakA1 TRP 159 HZ2 0.20 -0.02 -0.05 -0.04 7.44 7.53 1yakA1 TRP 159 HZ3 -0.04 0.04 -0.15 -0.04 7.13 6.95 1yakA1 TRP 159 HH2 -0.24 -0.01 -0.06 -0.04 7.19 6.85 1yakA1 ILE 160 H 0.41 0.65 -0.14 -0.55 8.25 8.62 1yakA1 ILE 160 HA 0.31 -0.02 0.40 -0.75 4.18 4.12 1yakA1 ILE 160 HB 0.17 0.09 0.15 -0.04 1.89 2.26 1yakA1 ILE 160 HG12 0.32 -0.08 -0.06 -0.04 1.49 1.63 1yakA1 ILE 160 HG13 0.40 0.07 0.04 -0.04 1.21 1.68 1yakA1 ILE 160 HG23 0.12 0.03 -0.25 -0.04 0.93 0.79 1yakA1 ILE 160 HD13 0.06 0.02 -0.14 -0.04 0.88 0.77 1yakA1 GLY 161 H 0.11 0.74 -0.06 -0.55 8.43 8.67 1yakA1 GLY 161 HA2 0.07 0.03 0.34 -0.51 4.01 3.95 1yakA1 GLY 161 HA3 0.06 0.01 0.29 -0.51 4.01 3.86 1yakA1 THR 162 H -0.10 0.50 -0.34 -0.55 8.28 7.79 1yakA1 THR 162 HA -0.07 -0.02 0.59 -0.75 4.39 4.14 1yakA1 THR 162 HB -0.74 0.16 0.23 -0.04 4.32 3.93 1yakA1 THR 162 HG23 -0.73 -0.03 -0.13 -0.04 1.22 0.29 1yakA1 TYR 163 H -0.57 0.49 0.07 -0.55 8.29 7.73 1yakA1 TYR 163 HA -0.54 0.01 0.41 -0.75 4.56 3.69 1yakA1 TYR 163 HB2 -0.54 0.08 0.10 -0.04 3.06 2.66 1yakA1 TYR 163 HB3 -0.30 0.07 -0.03 -0.04 2.98 2.69 1yakA1 TYR 163 HD2 -1.99 0.04 -0.02 -0.04 7.15 5.13 1yakA1 TYR 163 HE2 -0.65 -0.03 -0.03 -0.04 6.85 6.10 1yakA1 GLY 164 H 0.06 0.32 -0.39 -0.55 8.43 7.88 1yakA1 GLY 164 HA2 0.14 0.13 0.70 -0.51 4.01 4.47 1yakA1 GLY 164 HA3 0.10 0.13 0.13 -0.51 4.01 3.86 1yakA1 GLY 165 H 0.17 0.13 -0.49 -0.55 8.43 7.70 1yakA1 GLY 165 HA2 0.17 0.05 0.36 -0.51 4.01 4.08 1yakA1 GLY 165 HA3 0.22 0.05 0.43 -0.51 4.01 4.20 1yakA1 ASP 166 H 0.20 0.12 0.22 -0.55 8.40 8.39 1yakA1 ASP 166 HA 0.15 0.22 0.72 -0.75 4.63 4.96 1yakA1 ASP 166 HB2 0.13 0.06 0.14 -0.04 2.71 2.99 1yakA1 ASP 166 HB3 0.14 -0.01 0.06 -0.04 2.70 2.85 1yakA1 TRP 167 H 0.36 0.11 0.10 -0.55 7.97 7.99 1yakA1 TRP 167 HA 0.05 0.07 0.39 -0.75 4.62 4.38 1yakA1 TRP 167 HB2 0.05 0.03 0.13 -0.04 3.23 3.40 1yakA1 TRP 167 HB3 0.09 0.02 0.13 -0.04 3.23 3.43 1yakA1 TRP 167 HD1 0.03 -0.00 0.02 -0.04 7.22 7.23 1yakA1 TRP 167 HE1 0.03 -0.00 -0.02 -0.04 10.20 10.16 1yakA1 TRP 167 HE3 0.17 0.02 -0.06 -0.04 7.59 7.68 1yakA1 TRP 167 HZ2 0.05 -0.01 -0.03 -0.04 7.44 7.40 1yakA1 TRP 167 HZ3 0.20 0.05 -0.07 -0.04 7.13 7.27 1yakA1 TRP 167 HH2 0.13 0.03 -0.07 -0.04 7.19 7.25 1yakA1 PHE 168 H 0.49 0.18 -0.29 -0.55 8.34 8.17 1yakA1 PHE 168 HA -0.68 0.02 0.40 -0.75 4.62 3.61 1yakA1 PHE 168 HB2 0.33 0.08 0.03 -0.04 3.15 3.55 1yakA1 PHE 168 HB3 0.22 0.18 -0.11 -0.04 3.06 3.31 1yakA1 PHE 168 HD2 0.19 0.07 -0.09 -0.04 7.28 7.42 1yakA1 PHE 168 HE2 0.21 0.04 -0.02 -0.04 7.38 7.57 1yakA1 PHE 168 HZ -0.00 0.08 0.08 -0.04 7.32 7.44 1yakA1 ARG 169 H 0.15 0.21 -0.52 -0.55 8.46 7.74 1yakA1 ARG 169 HA -0.51 0.03 0.32 -0.75 4.34 3.43 1yakA1 ARG 169 HB2 0.14 0.47 0.27 -0.04 1.90 2.73 1yakA1 ARG 169 HB3 -0.03 0.03 0.16 -0.04 1.80 1.92 1yakA1 ARG 169 HG2 -0.65 -0.00 0.05 -0.04 1.67 1.02 1yakA1 ARG 169 HG3 0.09 0.03 0.02 -0.04 1.67 1.77 1yakA1 ARG 169 HD2 -0.17 0.01 -0.40 -0.04 3.22 2.62 1yakA1 ARG 169 HD3 -0.27 -0.07 -0.03 -0.04 3.22 2.80 1yakA1 GLN 170 H -0.17 0.53 -0.28 -0.55 8.47 8.01 1yakA1 GLN 170 HA -0.17 0.01 0.42 -0.75 4.36 3.87 1yakA1 GLN 170 HB2 -0.20 0.16 0.13 -0.04 2.15 2.21 1yakA1 GLN 170 HB3 -0.12 -0.07 0.00 -0.04 2.02 1.79 1yakA1 GLN 170 HG2 -0.06 -0.04 0.01 -0.04 2.40 2.27 1yakA1 GLN 170 HG3 -0.04 0.17 0.05 -0.04 2.39 2.52 1yakA1 GLN 170 HE21 0.04 -0.02 -0.03 -0.04 6.97 6.92 1yakA1 GLN 170 HE22 0.02 0.00 -0.03 -0.04 7.69 7.65 1yakA1 GLN 171 H -0.51 0.39 -0.12 -0.55 8.47 7.69 1yakA1 GLN 171 HA -0.35 -0.03 0.41 -0.75 4.36 3.63 1yakA1 GLN 171 HB2 -0.80 0.17 0.18 -0.04 2.15 1.65 1yakA1 GLN 171 HB3 -0.49 -0.04 0.02 -0.04 2.02 1.47 1yakA1 GLN 171 HG2 -1.07 0.32 0.16 -0.04 2.40 1.76 1yakA1 GLN 171 HG3 -1.31 -0.03 -0.00 -0.04 2.39 1.01 1yakA1 GLN 171 HE21 -0.18 -0.03 -0.02 -0.04 6.97 6.70 1yakA1 GLN 171 HE22 -0.56 0.02 -0.01 -0.04 7.69 7.10 1yakA1 VAL 172 H -0.53 0.72 -0.16 -0.55 8.24 7.71 1yakA1 VAL 172 HA -0.37 -0.03 0.34 -0.75 4.13 3.32 1yakA1 VAL 172 HB -0.41 0.17 0.09 -0.04 2.12 1.93 1yakA1 VAL 172 HG13 -0.07 -0.04 -0.16 -0.04 0.97 0.66 1yakA1 VAL 172 HG23 -0.31 0.04 -0.12 -0.04 0.95 0.52 1yakA1 GLU 173 H -0.31 0.57 -0.14 -0.55 8.60 8.18 1yakA1 GLU 173 HA -0.28 -0.03 0.44 -0.75 4.29 3.66 1yakA1 GLU 173 HB2 -0.19 0.14 0.20 -0.04 2.09 2.20 1yakA1 GLU 173 HB3 -0.14 -0.07 -0.01 -0.04 1.99 1.73 1yakA1 GLU 173 HG2 -0.18 -0.08 0.04 -0.04 2.34 2.07 1yakA1 GLU 173 HG3 -0.24 0.11 0.05 -0.04 2.34 2.21 1yakA1 GLU 174 H -0.19 0.69 -0.07 -0.55 8.60 8.48 1yakA1 GLU 174 HA -0.08 -0.00 0.44 -0.75 4.29 3.89 1yakA1 GLU 174 HB2 -0.07 0.03 0.11 -0.04 2.09 2.12 1yakA1 GLU 174 HB3 -0.08 0.12 0.16 -0.04 1.99 2.15 1yakA1 GLU 174 HG2 -0.07 -0.06 -0.23 -0.04 2.34 1.94 1yakA1 GLU 174 HG3 -0.03 -0.04 0.03 -0.04 2.34 2.26 1yakA1 GLN 175 H -0.26 0.59 -0.13 -0.55 8.47 8.12 1yakA1 GLN 175 HA -0.13 -0.03 0.42 -0.75 4.36 3.87 1yakA1 GLN 175 HB2 -0.54 0.16 0.15 -0.04 2.15 1.88 1yakA1 GLN 175 HB3 -0.31 -0.07 0.03 -0.04 2.02 1.63 1yakA1 GLN 175 HG2 -0.37 0.15 0.09 -0.04 2.40 2.23 1yakA1 GLN 175 HG3 -1.67 -0.01 -0.01 -0.04 2.39 0.65 1yakA1 GLN 175 HE21 0.04 -0.02 -0.03 -0.04 6.97 6.91 1yakA1 GLN 175 HE22 0.17 0.04 -0.03 -0.04 7.69 7.82 1yakA1 ILE 176 H -0.24 0.52 -0.20 -0.55 8.25 7.77 1yakA1 ILE 176 HA -0.18 0.01 0.47 -0.75 4.18 3.73 1yakA1 ILE 176 HB -0.32 0.11 0.15 -0.04 1.89 1.79 1yakA1 ILE 176 HG12 -0.83 -0.09 -0.01 -0.04 1.49 0.53 1yakA1 ILE 176 HG13 -0.47 0.44 0.04 -0.04 1.21 1.18 1yakA1 ILE 176 HG23 -0.44 -0.03 -0.12 -0.04 0.93 0.30 1yakA1 ILE 176 HD13 -1.19 -0.02 -0.09 -0.04 0.88 -0.45 1yakA1 ASN 177 H -0.11 0.67 -0.04 -0.55 8.53 8.50 1yakA1 ASN 177 HA -0.02 -0.02 0.44 -0.75 4.76 4.42 1yakA1 ASN 177 HB2 -0.04 0.12 0.18 -0.04 2.88 3.10 1yakA1 ASN 177 HB3 -0.01 -0.06 0.04 -0.04 2.79 2.72 1yakA1 ASN 177 HD21 -0.07 -0.06 -0.05 -0.04 7.03 6.81 1yakA1 ASN 177 HD22 -0.06 -0.03 -0.03 -0.04 7.74 7.58 1yakA1 ARG 178 H -0.01 0.63 -0.10 -0.55 8.46 8.42 1yakA1 ARG 178 HA 0.03 -0.01 0.38 -0.75 4.34 3.99 1yakA1 ARG 178 HB2 0.00 0.07 0.11 -0.04 1.90 2.04 1yakA1 ARG 178 HB3 0.03 0.12 0.10 -0.04 1.80 2.01 1yakA1 ARG 178 HG2 0.10 -0.03 -0.14 -0.04 1.67 1.56 1yakA1 ARG 178 HG3 0.10 -0.06 0.06 -0.04 1.67 1.73 1yakA1 ARG 178 HD2 0.14 0.05 -0.04 -0.04 3.22 3.34 1yakA1 ARG 178 HD3 0.46 -0.05 -0.03 -0.04 3.22 3.55 1yakA1 PHE 179 H 0.16 0.47 -0.37 -0.55 8.34 8.05 1yakA1 PHE 179 HA -0.01 -0.01 0.37 -0.75 4.62 4.22 1yakA1 PHE 179 HB2 0.04 0.15 0.13 -0.04 3.15 3.43 1yakA1 PHE 179 HB3 0.02 0.19 0.20 -0.04 3.06 3.42 1yakA1 PHE 179 HD2 0.13 -0.02 -0.20 -0.04 7.28 7.15 1yakA1 PHE 179 HE2 0.22 -0.03 -0.15 -0.04 7.38 7.38 1yakA1 PHE 179 HZ 0.18 0.03 -0.12 -0.04 7.32 7.36 1yakA1 ASP 180 H 0.20 0.56 -0.04 -0.55 8.40 8.56 1yakA1 ASP 180 HA 0.13 -0.05 0.52 -0.75 4.63 4.48 1yakA1 ASP 180 HB2 0.08 0.18 0.16 -0.04 2.71 3.08 1yakA1 ASP 180 HB3 0.08 -0.01 0.09 -0.04 2.70 2.82 1yakA1 GLU 181 H 0.03 0.49 -0.27 -0.55 8.60 8.30 1yakA1 GLU 181 HA -0.00 0.04 0.47 -0.75 4.29 4.05 1yakA1 GLU 181 HB2 0.02 0.01 0.09 -0.04 2.09 2.17 1yakA1 GLU 181 HB3 0.02 0.15 0.22 -0.04 1.99 2.34 1yakA1 GLU 181 HG2 0.02 -0.02 -0.19 -0.04 2.34 2.11 1yakA1 GLU 181 HG3 0.01 -0.02 0.00 -0.04 2.34 2.29 1yakA1 LEU 182 H -0.05 0.58 -0.03 -0.55 8.37 8.32 1yakA1 LEU 182 HA -0.05 0.03 0.40 -0.75 4.35 3.98 1yakA1 LEU 182 HB2 -0.19 0.14 0.17 -0.04 1.64 1.72 1yakA1 LEU 182 HB3 -0.14 -0.10 0.00 -0.04 1.64 1.36 1yakA1 LEU 182 HG 0.02 0.13 0.08 -0.04 1.64 1.84 1yakA1 LEU 182 HD13 -0.05 -0.04 -0.08 -0.04 0.93 0.71 1yakA1 LEU 182 HD23 0.07 -0.02 0.00 -0.04 0.89 0.90 1yakA1 ALA 183 H -0.23 0.56 -0.12 -0.55 8.40 8.07 1yakA1 ALA 183 HA -0.34 -0.03 0.34 -0.75 4.34 3.55 1yakA1 ALA 183 HB3 -0.36 0.00 0.10 -0.04 1.41 1.11 1yakA1 GLU 184 H -0.09 0.44 -0.36 -0.55 8.60 8.04 1yakA1 GLU 184 HA -0.10 0.00 0.48 -0.75 4.29 3.92 1yakA1 GLU 184 HB2 -0.04 0.20 0.24 -0.04 2.09 2.45 1yakA1 GLU 184 HB3 -0.03 -0.04 0.03 -0.04 1.99 1.90 1yakA1 GLU 184 HG2 -0.02 -0.03 0.09 -0.04 2.34 2.33 1yakA1 GLU 184 HG3 -0.02 -0.09 0.08 -0.04 2.34 2.28 1yakA1 ASN 185 H -0.08 0.33 -0.27 -0.55 8.53 7.96 1yakA1 ASN 185 HA -0.05 0.17 0.88 -0.75 4.76 5.01 1yakA1 ASN 185 HB2 -0.04 0.03 0.12 -0.04 2.88 2.95 1yakA1 ASN 185 HB3 -0.03 -0.07 0.21 -0.04 2.79 2.85 1yakA1 ASN 185 HD21 -0.01 -0.05 -0.01 -0.04 7.03 6.91 1yakA1 ASN 185 HD22 -0.02 0.07 0.01 -0.04 7.74 7.76 1yakA1 SER 186 H -0.13 0.37 -0.30 -0.55 8.46 7.85 1yakA1 SER 186 HA -0.07 0.12 0.97 -0.75 4.49 4.75 1yakA1 SER 186 HB2 -0.19 0.07 0.04 -0.04 3.95 3.83 1yakA1 SER 186 HB3 -0.12 -0.18 0.04 -0.04 3.93 3.64 1yakA1 THR 187 H -0.06 0.06 0.17 -0.55 8.28 7.91 1yakA1 THR 187 HA -0.06 0.22 0.48 -0.75 4.39 4.27 1yakA1 THR 187 HB -0.03 -0.02 0.18 -0.04 4.32 4.41 1yakA1 THR 187 HG23 -0.03 0.05 0.10 -0.04 1.22 1.31 1yakA1 GLU 188 H -0.05 0.20 0.19 -0.55 8.60 8.41 1yakA1 GLU 188 HA -0.08 0.14 0.39 -0.75 4.29 3.99 1yakA1 GLU 188 HB2 -0.02 -0.03 0.15 -0.04 2.09 2.14 1yakA1 GLU 188 HB3 -0.02 0.04 0.04 -0.04 1.99 2.02 1yakA1 GLU 188 HG2 -0.04 0.00 0.13 -0.04 2.34 2.39 1yakA1 GLU 188 HG3 -0.02 0.04 0.07 -0.04 2.34 2.38 1yakA1 GLU 189 H -0.03 0.07 -0.15 -0.55 8.60 7.95 1yakA1 GLU 189 HA -0.00 0.12 0.38 -0.75 4.29 4.03 1yakA1 GLU 189 HB2 -0.01 0.02 0.11 -0.04 2.09 2.16 1yakA1 GLU 189 HB3 -0.02 -0.04 0.07 -0.04 1.99 1.96 1yakA1 GLU 189 HG2 -0.00 0.01 -0.10 -0.04 2.34 2.21 1yakA1 GLU 189 HG3 0.00 0.02 0.04 -0.04 2.34 2.36 1yakA1 VAL 190 H -0.04 0.02 -0.22 -0.55 8.24 7.45 1yakA1 VAL 190 HA -0.02 0.06 0.34 -0.75 4.13 3.76 1yakA1 VAL 190 HB -0.07 0.02 0.12 -0.04 2.12 2.15 1yakA1 VAL 190 HG13 -0.08 0.01 -0.19 -0.04 0.97 0.67 1yakA1 VAL 190 HG23 -0.04 0.01 0.05 -0.04 0.95 0.94 1yakA1 ARG 191 H -0.11 0.76 -0.15 -0.55 8.46 8.41 1yakA1 ARG 191 HA -0.20 -0.02 0.34 -0.75 4.34 3.71 1yakA1 ARG 191 HB2 -0.17 0.06 0.09 -0.04 1.90 1.84 1yakA1 ARG 191 HB3 -0.65 -0.06 0.01 -0.04 1.80 1.06 1yakA1 ARG 191 HG2 -0.54 -0.02 0.04 -0.04 1.67 1.11 1yakA1 ARG 191 HG3 -0.24 0.17 -0.19 -0.04 1.67 1.37 1yakA1 ARG 191 HD2 -0.21 0.08 -0.12 -0.04 3.22 2.93 1yakA1 ARG 191 HD3 -0.26 -0.09 -0.03 -0.04 3.22 2.80 1yakA1 ALA 192 H 0.01 0.62 -0.21 -0.55 8.40 8.26 1yakA1 ALA 192 HA 0.14 -0.01 0.42 -0.75 4.34 4.13 1yakA1 ALA 192 HB3 0.05 0.04 0.13 -0.04 1.41 1.58 1yakA1 LYS 193 H 0.04 0.48 -0.14 -0.55 8.42 8.24 1yakA1 LYS 193 HA 0.07 0.00 0.42 -0.75 4.32 4.06 1yakA1 LYS 193 HB2 0.02 0.08 0.16 -0.04 1.87 2.09 1yakA1 LYS 193 HB3 0.03 -0.01 -0.01 -0.04 1.79 1.77 1yakA1 LYS 193 HG2 0.03 -0.01 0.02 -0.04 1.46 1.46 1yakA1 LYS 193 HG3 0.02 -0.00 0.00 -0.04 1.46 1.43 1yakA1 LYS 193 HD2 0.06 0.00 0.01 -0.04 1.69 1.72 1yakA1 LYS 193 HD3 0.07 -0.05 0.11 -0.04 1.68 1.77 1yakA1 LYS 193 HE2 0.03 0.03 -0.02 -0.04 2.99 2.99 1yakA1 LYS 193 HE3 0.06 0.01 -0.02 -0.04 2.99 2.99 1yakA1 MET 194 H 0.09 0.55 -0.19 -0.55 8.47 8.38 1yakA1 MET 194 HA 0.18 0.02 0.44 -0.75 4.52 4.40 1yakA1 MET 194 HB2 0.22 0.16 0.20 -0.04 2.15 2.69 1yakA1 MET 194 HB3 0.22 -0.06 0.01 -0.04 2.03 2.16 1yakA1 MET 194 HG2 -0.04 0.05 -0.23 -0.04 2.63 2.38 1yakA1 MET 194 HG3 -0.02 0.14 -0.10 -0.04 2.56 2.53 1yakA1 MET 194 HE3 -0.69 0.02 -0.01 -0.04 2.10 1.38 1yakA1 LYS 195 H 0.29 0.61 -0.05 -0.55 8.42 8.71 1yakA1 LYS 195 HA 0.13 -0.03 0.38 -0.75 4.32 4.05 1yakA1 LYS 195 HB2 0.26 0.05 0.14 -0.04 1.87 2.27 1yakA1 LYS 195 HB3 0.15 0.16 0.17 -0.04 1.79 2.23 1yakA1 LYS 195 HG2 0.02 -0.01 -0.08 -0.04 1.46 1.34 1yakA1 LYS 195 HG3 -0.18 -0.06 0.03 -0.04 1.46 1.21 1yakA1 LYS 195 HD2 0.08 -0.01 -0.02 -0.04 1.69 1.70 1yakA1 LYS 195 HD3 0.06 0.02 -0.01 -0.04 1.68 1.70 1yakA1 LYS 195 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 1yakA1 LYS 195 HE3 -0.14 -0.01 -0.10 -0.04 2.99 2.70 1yakA1 GLU 196 H 0.14 0.55 -0.18 -0.55 8.60 8.57 1yakA1 GLU 196 HA 0.09 -0.01 0.39 -0.75 4.29 4.01 1yakA1 GLU 196 HB2 0.09 0.13 0.15 -0.04 2.09 2.42 1yakA1 GLU 196 HB3 0.11 0.07 0.10 -0.04 1.99 2.23 1yakA1 GLU 196 HG2 0.04 -0.04 -0.01 -0.04 2.34 2.29 1yakA1 GLU 196 HG3 0.04 -0.02 0.03 -0.04 2.34 2.35 1yakA1 ASN 197 H 0.20 0.58 -0.12 -0.55 8.53 8.64 1yakA1 ASN 197 HA 0.35 -0.03 0.42 -0.75 4.76 4.76 1yakA1 ASN 197 HB2 0.24 0.11 0.10 -0.04 2.88 3.29 1yakA1 ASN 197 HB3 0.24 -0.07 -0.11 -0.04 2.79 2.82 1yakA1 ASN 197 HD21 0.06 -0.08 -0.00 -0.04 7.03 6.96 1yakA1 ASN 197 HD22 0.08 0.21 0.08 -0.04 7.74 8.07 1yakA1 PHE 198 H 0.41 0.60 -0.12 -0.55 8.34 8.68 1yakA1 PHE 198 HA 0.23 0.13 0.54 -0.75 4.62 4.77 1yakA1 PHE 198 HB2 0.25 0.04 0.15 -0.04 3.15 3.56 1yakA1 PHE 198 HB3 0.17 0.03 0.17 -0.04 3.06 3.39 1yakA1 PHE 198 HD2 -0.04 0.05 -0.35 -0.04 7.28 6.89 1yakA1 PHE 198 HE2 0.07 -0.00 -0.16 -0.04 7.38 7.25 1yakA1 PHE 198 HZ -0.47 -0.01 -0.14 -0.04 7.32 6.66 1yakA1 VAL 199 H 0.32 0.71 -0.05 -0.55 8.24 8.67 1yakA1 VAL 199 HA 0.38 -0.01 0.45 -0.75 4.13 4.20 1yakA1 VAL 199 HB 0.11 0.12 0.17 -0.04 2.12 2.47 1yakA1 VAL 199 HG13 0.13 -0.03 -0.12 -0.04 0.97 0.91 1yakA1 VAL 199 HG23 0.17 0.01 -0.04 -0.04 0.95 1.04 1yakA1 ILE 200 H 0.04 0.70 -0.08 -0.55 8.25 8.37 1yakA1 ILE 200 HA -0.35 -0.03 0.43 -0.75 4.18 3.48 1yakA1 ILE 200 HB -0.15 0.14 0.19 -0.04 1.89 2.03 1yakA1 ILE 200 HG12 -0.25 -0.09 0.04 -0.04 1.49 1.15 1yakA1 ILE 200 HG13 -0.08 0.20 0.12 -0.04 1.21 1.41 1yakA1 ILE 200 HG23 -0.53 -0.02 -0.11 -0.04 0.93 0.22 1yakA1 ILE 200 HD13 -0.02 -0.03 -0.06 -0.04 0.88 0.73 1yakA1 SER 201 H 0.09 0.71 -0.06 -0.55 8.46 8.66 1yakA1 SER 201 HA -0.03 -0.02 0.45 -0.75 4.49 4.13 1yakA1 SER 201 HB2 0.10 0.09 0.16 -0.04 3.95 4.26 1yakA1 SER 201 HB3 0.20 -0.12 0.03 -0.04 3.93 4.00 1yakA1 SER 202 H 0.01 0.50 -0.30 -0.55 8.46 8.13 1yakA1 SER 202 HA -0.03 -0.04 0.36 -0.75 4.49 4.04 1yakA1 SER 202 HB2 0.29 0.23 0.26 -0.04 3.95 4.69 1yakA1 SER 202 HB3 0.56 -0.09 0.02 -0.04 3.93 4.38 1yakA1 TYR 203 H -0.29 0.59 -0.12 -0.55 8.29 7.93 1yakA1 TYR 203 HA -1.12 -0.04 0.42 -0.75 4.56 3.07 1yakA1 TYR 203 HB2 -1.89 -0.02 0.12 -0.04 3.06 1.23 1yakA1 TYR 203 HB3 -0.88 0.23 0.26 -0.04 2.98 2.55 1yakA1 TYR 203 HD2 -1.23 0.04 -0.01 -0.04 7.15 5.90 1yakA1 TYR 203 HE2 -0.36 -0.01 -0.05 -0.04 6.85 6.39 1yakA1 TYR 204 H -0.42 0.64 -0.04 -0.55 8.29 7.92 1yakA1 TYR 204 HA -0.58 -0.05 0.39 -0.75 4.56 3.56 1yakA1 TYR 204 HB2 -1.18 0.12 0.17 -0.04 3.06 2.13 1yakA1 TYR 204 HB3 -1.11 -0.08 0.02 -0.04 2.98 1.77 1yakA1 TYR 204 HD2 -0.27 -0.01 -0.05 -0.04 7.15 6.78 1yakA1 TYR 204 HE2 -0.08 -0.03 -0.07 -0.04 6.85 6.63 1yakA1 GLU 205 H -0.37 0.65 -0.26 -0.55 8.60 8.08 1yakA1 GLU 205 HA -0.40 -0.03 0.41 -0.75 4.29 3.52 1yakA1 GLU 205 HB2 -0.18 0.21 0.14 -0.04 2.09 2.22 1yakA1 GLU 205 HB3 -0.29 -0.06 -0.04 -0.04 1.99 1.56 1yakA1 GLU 205 HG2 -0.19 0.21 -0.03 -0.04 2.34 2.29 1yakA1 GLU 205 HG3 -0.17 -0.07 -0.17 -0.04 2.34 1.89 1yakA1 TYR 206 H -0.03 0.56 -0.08 -0.55 8.29 8.19 1yakA1 TYR 206 HA 0.25 0.02 0.41 -0.75 4.56 4.49 1yakA1 TYR 206 HB2 0.31 0.08 0.19 -0.04 3.06 3.61 1yakA1 TYR 206 HB3 0.03 0.16 0.22 -0.04 2.98 3.34 1yakA1 TYR 206 HD2 0.20 0.05 -0.15 -0.04 7.15 7.21 1yakA1 TYR 206 HE2 0.18 0.09 -0.09 -0.04 6.85 6.98 1yakA1 GLN 207 H -0.26 0.55 -0.15 -0.55 8.47 8.07 1yakA1 GLN 207 HA -0.17 -0.00 0.43 -0.75 4.36 3.86 1yakA1 GLN 207 HB2 -0.24 0.15 0.13 -0.04 2.15 2.14 1yakA1 GLN 207 HB3 -0.14 -0.12 -0.01 -0.04 2.02 1.71 1yakA1 GLN 207 HG2 -1.00 0.20 -0.01 -0.04 2.40 1.55 1yakA1 GLN 207 HG3 -0.59 -0.04 -0.04 -0.04 2.39 1.69 1yakA1 GLN 207 HE21 0.21 -0.01 -0.04 -0.04 6.97 7.10 1yakA1 GLN 207 HE22 -0.10 0.03 -0.04 -0.04 7.69 7.54 1yakA1 PHE 208 H -0.16 0.62 -0.22 -0.55 8.34 8.03 1yakA1 PHE 208 HA -0.18 -0.10 0.37 -0.75 4.62 3.96 1yakA1 PHE 208 HB2 -0.30 0.19 0.16 -0.04 3.15 3.15 1yakA1 PHE 208 HB3 -0.70 0.12 0.10 -0.04 3.06 2.54 1yakA1 PHE 208 HD2 -0.11 0.02 -0.15 -0.04 7.28 6.99 1yakA1 PHE 208 HE2 -0.16 0.00 -0.06 -0.04 7.38 7.12 1yakA1 PHE 208 HZ -0.15 0.06 -0.40 -0.04 7.32 6.78 1yakA1 TRP 209 H -0.52 0.51 -0.20 -0.55 7.97 7.22 1yakA1 TRP 209 HA -0.64 0.01 0.36 -0.75 4.62 3.60 1yakA1 TRP 209 HB2 -1.09 0.18 0.15 -0.04 3.23 2.43 1yakA1 TRP 209 HB3 -1.00 -0.17 0.04 -0.04 3.23 2.06 1yakA1 TRP 209 HD1 -0.31 0.02 0.12 -0.04 7.22 7.01 1yakA1 TRP 209 HE1 -0.13 -0.01 -0.08 -0.04 10.20 9.94 1yakA1 TRP 209 HE3 -0.43 -0.06 -0.05 -0.04 7.59 7.01 1yakA1 TRP 209 HZ2 -0.28 0.00 -0.09 -0.04 7.44 7.03 1yakA1 TRP 209 HZ3 0.02 -0.01 -0.07 -0.04 7.13 7.02 1yakA1 TRP 209 HH2 -0.51 0.01 -0.05 -0.04 7.19 6.60 1yakA1 GLY 210 H -0.23 0.39 -0.16 -0.55 8.43 7.89 1yakA1 GLY 210 HA2 0.20 -0.01 0.44 -0.51 4.01 4.12 1yakA1 GLY 210 HA3 0.03 0.08 0.33 -0.51 4.01 3.94 1yakA1 MET 211 H -0.15 0.80 -0.02 -0.55 8.47 8.55 1yakA1 MET 211 HA -0.12 -0.04 0.44 -0.75 4.52 4.05 1yakA1 MET 211 HB2 -0.17 -0.09 0.08 -0.04 2.15 1.93 1yakA1 MET 211 HB3 -0.31 0.19 0.20 -0.04 2.03 2.08 1yakA1 MET 211 HG2 0.01 0.06 -0.41 -0.04 2.63 2.25 1yakA1 MET 211 HG3 -0.12 -0.12 -0.00 -0.04 2.56 2.28 1yakA1 MET 211 HE3 -1.07 0.05 -0.05 -0.04 2.10 0.99 1yakA1 ALA 212 H -0.22 0.54 -0.26 -0.55 8.40 7.91 1yakA1 ALA 212 HA 0.05 0.02 0.50 -0.75 4.34 4.15 1yakA1 ALA 212 HB3 -0.26 0.04 0.09 -0.04 1.41 1.24 1yakA1 TYR 213 H 0.08 0.40 -0.12 -0.55 8.29 8.10 1yakA1 TYR 213 HA 0.20 0.02 0.44 -0.75 4.56 4.47 1yakA1 TYR 213 HB2 0.23 0.04 0.16 -0.04 3.06 3.44 1yakA1 TYR 213 HB3 0.09 0.08 0.12 -0.04 2.98 3.23 1yakA1 TYR 213 HD2 0.15 0.01 -0.02 -0.04 7.15 7.25 1yakA1 TYR 213 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.77 1yakA1 ARG 214 H -0.04 0.34 -0.23 -0.55 8.46 7.98 1yakA1 ARG 214 HA -0.16 0.15 0.69 -0.75 4.34 4.27 1yakA1 ARG 214 HB2 -0.09 0.02 0.07 -0.04 1.90 1.86 1yakA1 ARG 214 HB3 -0.10 -0.04 0.07 -0.04 1.80 1.69 1yakA1 ARG 214 HG2 -0.02 0.00 -0.00 -0.04 1.67 1.61 1yakA1 ARG 214 HG3 0.07 0.01 -0.04 -0.04 1.67 1.66 1yakA1 ARG 214 HD2 -0.03 -0.04 0.00 -0.04 3.22 3.11 1yakA1 ARG 214 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1yakA1 LYS 215 H -0.41 0.23 -0.37 -0.55 8.42 7.31 1yakA1 LYS 215 HA -1.88 0.01 0.35 -0.75 4.32 2.05 1yakA1 LYS 215 HB2 -0.25 0.16 0.02 -0.04 1.87 1.76 1yakA1 LYS 215 HB3 -0.35 -0.06 0.19 -0.04 1.79 1.53 1yakA1 LYS 215 HG2 -0.26 0.00 0.03 -0.04 1.46 1.19 1yakA1 LYS 215 HG3 -0.23 0.06 -0.31 -0.04 1.46 0.93 1yakA1 LYS 215 HD2 -0.06 -0.06 -0.12 -0.04 1.69 1.41 1yakA1 LYS 215 HD3 -0.10 0.01 -0.08 -0.04 1.68 1.47 1yakA1 LYS 215 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1yakA1 LYS 215 HE3 0.06 0.05 -0.05 -0.04 2.99 3.01 1yakA1 GLU 216 H -0.36 0.36 -0.07 -0.55 8.60 7.98 1yakA1 GLU 216 HA -0.14 0.01 0.28 -0.75 4.29 3.69 1yakA1 GLU 216 HB2 -0.14 0.02 0.15 -0.04 2.09 2.09 1yakA1 GLU 216 HB3 -0.10 -0.08 0.13 -0.04 1.99 1.89 1yakA1 GLU 216 HG2 -0.21 0.09 -0.22 -0.04 2.34 1.95 1yakA1 GLU 216 HG3 -0.14 0.02 0.09 -0.04 2.34 2.27 1yakA1 GLY 217 H -0.09 0.12 0.22 -0.55 8.43 8.14 1yakA1 GLY 217 HA2 -0.02 0.24 0.87 -0.51 4.01 4.59 1yakA1 GLY 217 HA3 0.02 0.02 0.37 -0.51 4.01 3.92 1yakA1 TRP 218 H 0.33 0.19 0.18 -0.55 7.97 8.13 1yakA1 TRP 218 HA -0.02 0.16 0.69 -0.75 4.62 4.69 1yakA1 TRP 218 HB2 -0.04 0.00 0.11 -0.04 3.23 3.26 1yakA1 TRP 218 HB3 -0.04 0.04 0.05 -0.04 3.23 3.24 1yakA1 TRP 218 HD1 -0.08 -0.02 0.05 -0.04 7.22 7.13 1yakA1 TRP 218 HE1 -0.15 0.43 -0.01 -0.04 10.20 10.42 1yakA1 TRP 218 HE3 -0.04 0.00 0.02 -0.04 7.59 7.53 1yakA1 TRP 218 HZ2 -0.15 0.15 -0.22 -0.04 7.44 7.18 1yakA1 TRP 218 HZ3 -0.06 0.00 -0.02 -0.04 7.13 7.01 1yakA1 TRP 218 HH2 -0.28 -0.00 -0.06 -0.04 7.19 6.81 1yakA1 SER 219 H 0.14 0.06 0.02 -0.55 8.46 8.13 1yakA1 SER 219 HA 0.09 0.15 0.51 -0.75 4.49 4.49 1yakA1 SER 219 HB2 0.05 -0.03 0.06 -0.04 3.95 3.99 1yakA1 SER 219 HB3 0.04 0.06 0.02 -0.04 3.93 4.01 1yakA1 ASP 220 H 0.02 -0.03 -0.49 -0.55 8.40 7.36 1yakA1 ASP 220 HA 0.00 0.06 0.07 -0.75 4.63 4.00 1yakA1 ASP 220 HB2 -0.04 0.15 -0.02 -0.04 2.71 2.75 1yakA1 ASP 220 HB3 -0.03 0.03 0.04 -0.04 2.70 2.70