============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. TYR 2 0.840 49.396 8.042 55.444 -99.200 -91.000 PHE 12 1.000 53.606 8.430 58.774 -99.200 -91.000 TYR 13 0.840 48.385 11.630 62.331 -99.200 -91.000 TRP 16 1.040 55.010 7.574 68.291 -99.200 -91.000 TRP6 16 1.020 57.332 7.698 67.850 -99.200 -91.000 HIS 25 0.900 52.169 19.272 64.998 -99.200 -91.000 PHE 26 1.000 59.219 17.661 69.001 -99.200 -91.000 HIS 27 0.900 55.053 22.136 63.008 -99.200 -91.000 HIS 28 0.900 59.577 17.256 57.608 -99.200 -91.000 TRP 30 1.040 64.018 21.165 50.785 -99.200 -91.000 TRP6 30 1.020 66.223 20.694 50.068 -99.200 -91.000 TRP 37 1.040 61.096 16.713 64.265 -99.200 -91.000 TRP6 37 1.020 62.307 18.483 65.263 -99.200 -91.000 PHE 43 1.000 64.985 15.248 76.863 -99.200 -91.000 PHE 44 1.000 61.130 17.597 74.701 -99.200 -91.000 HIS 47 0.900 62.676 14.401 80.264 -99.200 -91.000 TYR 49 0.840 56.439 17.815 77.916 -99.200 -91.000 HIS 54 0.900 53.101 18.076 60.066 -99.200 -91.000 HIS 59 0.900 58.919 17.755 52.081 -99.200 -91.000 TRP 66 1.040 50.407 19.030 40.112 -99.200 -91.000 TRP6 66 1.020 51.133 20.902 38.862 -99.200 -91.000 HIS 69 0.900 54.787 20.487 46.861 -99.200 -91.000 HIS 73 0.900 48.546 25.452 48.973 -99.200 -91.000 TYR 74 0.840 55.546 23.742 52.546 -99.200 -91.000 HIS 84 0.900 42.735 12.690 61.908 -99.200 -91.000 HIS 92 0.900 52.141 23.492 66.980 -99.200 -91.000 HIS 95 0.900 66.492 21.443 61.943 -99.200 -91.000 TYR 105 0.840 48.902 25.877 63.116 -99.200 -91.000 HIS 109 0.900 45.162 27.579 59.813 -99.200 -91.000 PHE 142 1.000 68.554 30.540 49.025 -99.200 -91.000 PHE 145 1.000 71.515 25.386 48.122 -99.200 -91.000 PHE 156 1.000 71.786 19.374 46.540 -99.200 -91.000 TYR 157 0.840 67.694 15.166 48.264 -99.200 -91.000 PHE 165 1.000 70.767 19.216 57.665 -99.200 -91.000 TYR 166 0.840 73.265 15.895 60.125 -99.200 -91.000 TYR 168 0.840 78.523 14.394 60.308 -99.200 -91.000 TRP 183 1.040 69.986 15.540 55.663 -99.200 -91.000 TRP6 183 1.020 69.777 16.071 53.365 -99.200 -91.000 TRP 184 1.040 70.832 9.149 49.562 -99.200 -91.000 TRP6 184 1.020 69.972 6.947 49.416 -99.200 -91.000 HIS 195 0.900 62.285 16.288 48.794 -99.200 -91.000 TYR 196 0.840 62.905 22.776 40.574 -99.200 -91.000 PHE 202 1.000 65.049 25.980 51.728 -99.200 -91.000 PHE 207 1.000 58.588 32.182 56.717 -99.200 -91.000 HIS 222 0.900 70.000 30.023 63.178 -99.200 -91.000 TYR 231 0.840 73.984 33.617 65.427 -99.200 -91.000 TYR 250 0.840 72.064 26.039 71.557 -99.200 -91.000 TYR 253 0.840 76.156 22.998 69.787 -99.200 -91.000 HIS 255 0.900 69.967 24.027 59.131 -99.200 -91.000 HIS 261 0.900 76.735 19.429 69.085 -99.200 -91.000 PHE 272 1.000 60.692 28.648 75.226 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zoiA1 SER 2 HA -0.22 -0.08 0.22 -0.75 4.49 3.65 1zoiA1 SER 2 HB2 -1.58 0.01 -0.06 -0.04 3.95 2.28 1zoiA1 SER 2 HB3 -0.35 -0.01 0.06 -0.04 3.93 3.59 1zoiA1 TYR 3 H -0.03 0.19 0.16 -0.55 8.29 8.05 1zoiA1 TYR 3 HA -0.06 0.38 0.97 -0.75 4.56 5.10 1zoiA1 TYR 3 HB2 0.00 -0.04 -0.03 -0.04 3.06 2.95 1zoiA1 TYR 3 HB3 0.02 -0.05 -0.11 -0.04 2.98 2.80 1zoiA1 TYR 3 HD2 0.08 -0.08 -0.38 -0.04 7.15 6.73 1zoiA1 TYR 3 HE2 0.17 0.04 -0.10 -0.04 6.85 6.92 1zoiA1 VAL 4 H 0.19 0.44 0.31 -0.55 8.24 8.63 1zoiA1 VAL 4 HA -0.24 0.17 0.80 -0.75 4.13 4.10 1zoiA1 VAL 4 HB -0.44 0.07 -0.10 -0.04 2.12 1.61 1zoiA1 VAL 4 HG13 -0.02 0.00 -0.12 -0.04 0.97 0.79 1zoiA1 VAL 4 HG23 -0.20 0.06 -0.12 -0.04 0.95 0.65 1zoiA1 THR 5 H -0.02 0.21 0.12 -0.55 8.28 8.05 1zoiA1 THR 5 HA 0.05 0.25 0.91 -0.75 4.39 4.84 1zoiA1 THR 5 HB 0.03 0.01 0.11 -0.04 4.32 4.43 1zoiA1 THR 5 HG23 0.03 0.05 -0.15 -0.04 1.22 1.12 1zoiA1 THR 6 H 0.05 0.49 0.25 -0.55 8.28 8.52 1zoiA1 THR 6 HA 0.03 0.19 0.53 -0.75 4.39 4.39 1zoiA1 THR 6 HB 0.06 -0.07 0.13 -0.04 4.32 4.40 1zoiA1 THR 6 HG23 0.07 0.08 0.02 -0.04 1.22 1.35 1zoiA1 LYS 7 H 0.04 0.17 0.15 -0.55 8.42 8.23 1zoiA1 LYS 7 HA 0.03 0.15 0.39 -0.75 4.32 4.14 1zoiA1 LYS 7 HB2 0.04 -0.05 0.06 -0.04 1.87 1.87 1zoiA1 LYS 7 HB3 0.03 0.05 0.06 -0.04 1.79 1.89 1zoiA1 LYS 7 HG2 0.03 0.07 0.06 -0.04 1.46 1.59 1zoiA1 LYS 7 HG3 0.04 -0.05 0.13 -0.04 1.46 1.53 1zoiA1 LYS 7 HD2 0.03 0.02 0.01 -0.04 1.69 1.72 1zoiA1 LYS 7 HD3 0.05 0.06 0.02 -0.04 1.68 1.76 1zoiA1 LYS 7 HE2 0.04 -0.03 0.02 -0.04 2.99 2.97 1zoiA1 LYS 7 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 1zoiA1 ASP 8 H 0.06 0.01 -0.21 -0.55 8.40 7.70 1zoiA1 ASP 8 HA 0.04 0.27 0.72 -0.75 4.63 4.91 1zoiA1 ASP 8 HB2 0.05 0.02 0.14 -0.04 2.71 2.88 1zoiA1 ASP 8 HB3 0.07 0.03 0.02 -0.04 2.70 2.78 1zoiA1 GLY 9 H 0.04 0.50 -0.64 -0.55 8.43 7.78 1zoiA1 GLY 9 HA2 0.04 0.10 0.21 -0.51 4.01 3.85 1zoiA1 GLY 9 HA3 0.04 0.08 0.38 -0.51 4.01 4.00 1zoiA1 VAL 10 H 0.06 -0.04 -0.16 -0.55 8.24 7.56 1zoiA1 VAL 10 HA 0.07 0.18 0.79 -0.75 4.13 4.41 1zoiA1 VAL 10 HB 0.09 -0.08 0.03 -0.04 2.12 2.12 1zoiA1 VAL 10 HG13 0.13 0.01 -0.11 -0.04 0.97 0.95 1zoiA1 VAL 10 HG23 0.05 0.02 -0.14 -0.04 0.95 0.83 1zoiA1 GLN 11 H 0.08 0.12 0.23 -0.55 8.47 8.35 1zoiA1 GLN 11 HA 0.11 0.27 0.82 -0.75 4.36 4.80 1zoiA1 GLN 11 HB2 0.02 -0.11 0.25 -0.04 2.15 2.27 1zoiA1 GLN 11 HB3 -0.06 0.09 -0.01 -0.04 2.02 2.00 1zoiA1 GLN 11 HG2 -0.01 -0.01 -0.02 -0.04 2.40 2.32 1zoiA1 GLN 11 HG3 -0.15 0.03 -0.00 -0.04 2.39 2.23 1zoiA1 GLN 11 HE21 -0.02 0.01 -0.17 -0.04 6.97 6.75 1zoiA1 GLN 11 HE22 -0.28 0.01 -0.09 -0.04 7.69 7.29 1zoiA1 ILE 12 H 0.21 0.72 0.35 -0.55 8.25 8.98 1zoiA1 ILE 12 HA 0.27 0.08 0.94 -0.75 4.18 4.72 1zoiA1 ILE 12 HB 0.12 0.02 0.14 -0.04 1.89 2.14 1zoiA1 ILE 12 HG12 0.14 -0.04 -0.21 -0.04 1.49 1.34 1zoiA1 ILE 12 HG13 0.10 -0.00 -0.04 -0.04 1.21 1.23 1zoiA1 ILE 12 HG23 0.21 0.07 -0.18 -0.04 0.93 0.99 1zoiA1 ILE 12 HD13 0.21 0.01 -0.06 -0.04 0.88 1.00 1zoiA1 PHE 13 H 0.33 0.08 0.18 -0.55 8.34 8.38 1zoiA1 PHE 13 HA -0.68 0.41 0.79 -0.75 4.62 4.38 1zoiA1 PHE 13 HB2 -0.35 0.12 -0.08 -0.04 3.15 2.79 1zoiA1 PHE 13 HB3 -0.06 -0.22 0.08 -0.04 3.06 2.81 1zoiA1 PHE 13 HD2 -0.59 -0.13 -0.11 -0.04 7.28 6.40 1zoiA1 PHE 13 HE2 -0.16 -0.07 -0.08 -0.04 7.38 7.04 1zoiA1 PHE 13 HZ -0.08 -0.05 -0.05 -0.04 7.32 7.10 1zoiA1 TYR 14 H -1.52 0.83 0.35 -0.55 8.29 7.41 1zoiA1 TYR 14 HA -0.30 0.00 0.83 -0.75 4.56 4.33 1zoiA1 TYR 14 HB2 -0.22 -0.00 -0.08 -0.04 3.06 2.72 1zoiA1 TYR 14 HB3 -0.13 -0.04 -0.25 -0.04 2.98 2.51 1zoiA1 TYR 14 HD2 -0.22 0.04 -0.46 -0.04 7.15 6.47 1zoiA1 TYR 14 HE2 -0.14 0.01 -0.37 -0.04 6.85 6.31 1zoiA1 LYS 15 H -0.17 0.65 0.38 -0.55 8.42 8.73 1zoiA1 LYS 15 HA -0.33 0.20 0.86 -0.75 4.32 4.29 1zoiA1 LYS 15 HB2 -0.56 -0.06 0.13 -0.04 1.87 1.34 1zoiA1 LYS 15 HB3 -1.11 0.01 0.01 -0.04 1.79 0.66 1zoiA1 LYS 15 HG2 -0.00 0.10 -0.09 -0.04 1.46 1.43 1zoiA1 LYS 15 HG3 -0.03 -0.05 -0.11 -0.04 1.46 1.23 1zoiA1 LYS 15 HD2 -0.32 -0.02 -0.13 -0.04 1.69 1.18 1zoiA1 LYS 15 HD3 -0.37 0.03 -0.08 -0.04 1.68 1.23 1zoiA1 LYS 15 HE2 0.27 0.08 -0.10 -0.04 2.99 3.20 1zoiA1 LYS 15 HE3 0.14 -0.15 -0.20 -0.04 2.99 2.74 1zoiA1 ASP 16 H -0.09 0.23 0.06 -0.55 8.40 8.05 1zoiA1 ASP 16 HA -0.10 0.25 0.87 -0.75 4.63 4.90 1zoiA1 ASP 16 HB2 0.13 0.00 -0.18 -0.04 2.71 2.63 1zoiA1 ASP 16 HB3 0.15 -0.03 0.06 -0.04 2.70 2.84 1zoiA1 TRP 17 H 0.06 0.73 0.28 -0.55 7.97 8.49 1zoiA1 TRP 17 HA 0.02 0.19 1.07 -0.75 4.62 5.15 1zoiA1 TRP 17 HB2 0.05 -0.00 0.05 -0.04 3.23 3.29 1zoiA1 TRP 17 HB3 0.04 -0.01 0.04 -0.04 3.23 3.25 1zoiA1 TRP 17 HD1 0.01 0.32 -0.40 -0.04 7.22 7.11 1zoiA1 TRP 17 HE1 0.01 0.03 -0.03 -0.04 10.20 10.16 1zoiA1 TRP 17 HE3 0.05 0.05 -0.13 -0.04 7.59 7.52 1zoiA1 TRP 17 HZ2 0.05 0.00 -0.05 -0.04 7.44 7.40 1zoiA1 TRP 17 HZ3 0.04 -0.04 -0.10 -0.04 7.13 6.98 1zoiA1 TRP 17 HH2 0.04 -0.04 -0.06 -0.04 7.19 7.08 1zoiA1 GLY 18 H 0.17 0.06 0.13 -0.55 8.43 8.25 1zoiA1 GLY 18 HA2 0.10 0.01 0.35 -0.51 4.01 3.97 1zoiA1 GLY 18 HA3 0.14 0.31 0.95 -0.51 4.01 4.90 1zoiA1 PRO 19 HA 0.03 -0.03 0.45 -0.51 4.44 4.38 1zoiA1 PRO 19 HB2 0.01 0.03 0.02 -0.04 2.28 2.30 1zoiA1 PRO 19 HB3 0.01 -0.01 0.06 -0.04 2.02 2.04 1zoiA1 PRO 19 HG2 0.01 0.10 0.04 -0.04 2.03 2.13 1zoiA1 PRO 19 HG3 0.01 -0.01 0.06 -0.04 2.03 2.05 1zoiA1 PRO 19 HD2 0.05 0.25 0.03 -0.04 3.68 3.97 1zoiA1 PRO 19 HD3 0.05 0.08 0.16 -0.04 3.65 3.89 1zoiA1 ARG 20 H 0.02 0.08 0.18 -0.55 8.46 8.19 1zoiA1 ARG 20 HA 0.02 0.15 0.31 -0.75 4.34 4.07 1zoiA1 ARG 20 HB2 0.01 -0.10 0.13 -0.04 1.90 1.90 1zoiA1 ARG 20 HB3 0.01 0.06 -0.01 -0.04 1.80 1.81 1zoiA1 ARG 20 HG2 0.01 -0.03 0.04 -0.04 1.67 1.65 1zoiA1 ARG 20 HG3 0.02 0.07 0.05 -0.04 1.67 1.77 1zoiA1 ARG 20 HD2 0.02 -0.09 0.10 -0.04 3.22 3.21 1zoiA1 ARG 20 HD3 0.03 -0.02 0.03 -0.04 3.22 3.22 1zoiA1 ASP 21 H 0.01 -0.07 -0.39 -0.55 8.40 7.40 1zoiA1 ASP 21 HA 0.00 0.27 0.75 -0.75 4.63 4.89 1zoiA1 ASP 21 HB2 -0.00 0.02 0.12 -0.04 2.71 2.81 1zoiA1 ASP 21 HB3 -0.00 -0.06 -0.01 -0.04 2.70 2.59 1zoiA1 ALA 22 H 0.01 0.48 -0.40 -0.55 8.40 7.94 1zoiA1 ALA 22 HA -0.02 0.11 0.62 -0.75 4.34 4.30 1zoiA1 ALA 22 HB3 0.01 0.04 -0.04 -0.04 1.41 1.38 1zoiA1 PRO 23 HA 0.03 0.03 0.47 -0.51 4.44 4.45 1zoiA1 PRO 23 HB2 0.15 0.02 -0.00 -0.04 2.28 2.41 1zoiA1 PRO 23 HB3 0.00 0.02 0.13 -0.04 2.02 2.13 1zoiA1 PRO 23 HG2 -0.33 -0.01 0.15 -0.04 2.03 1.81 1zoiA1 PRO 23 HG3 -0.28 0.03 0.10 -0.04 2.03 1.84 1zoiA1 PRO 23 HD2 -0.10 0.21 0.32 -0.04 3.68 4.07 1zoiA1 PRO 23 HD3 -0.07 0.09 0.23 -0.04 3.65 3.87 1zoiA1 VAL 24 H 0.03 0.12 0.20 -0.55 8.24 8.04 1zoiA1 VAL 24 HA 0.05 0.40 0.93 -0.75 4.13 4.75 1zoiA1 VAL 24 HB -0.04 -0.06 0.07 -0.04 2.12 2.05 1zoiA1 VAL 24 HG13 -0.12 -0.03 -0.25 -0.04 0.97 0.52 1zoiA1 VAL 24 HG23 -0.01 0.03 -0.06 -0.04 0.95 0.87 1zoiA1 ILE 25 H -0.08 0.63 0.38 -0.55 8.25 8.63 1zoiA1 ILE 25 HA -0.37 0.24 0.97 -0.75 4.18 4.26 1zoiA1 ILE 25 HB -0.31 -0.06 0.10 -0.04 1.89 1.58 1zoiA1 ILE 25 HG12 -0.48 0.03 -0.11 -0.04 1.49 0.90 1zoiA1 ILE 25 HG13 -0.24 0.06 -0.38 -0.04 1.21 0.60 1zoiA1 ILE 25 HG23 -1.19 -0.03 -0.22 -0.04 0.93 -0.55 1zoiA1 ILE 25 HD13 -1.17 -0.02 -0.13 -0.04 0.88 -0.48 1zoiA1 HIS 26 H -0.49 0.80 0.33 -0.55 8.41 8.50 1zoiA1 HIS 26 HA -0.32 0.18 0.91 -0.75 4.63 4.65 1zoiA1 HIS 26 HB2 -0.56 0.04 -0.01 -0.04 3.26 2.69 1zoiA1 HIS 26 HB3 -0.86 -0.04 0.14 -0.04 3.20 2.39 1zoiA1 HIS 26 HD2 -0.36 0.18 -0.16 -0.04 6.97 6.58 1zoiA1 HIS 26 HE1 -0.38 -0.03 -0.10 -0.04 7.75 7.20 1zoiA1 PHE 27 H -0.00 0.87 0.48 -0.55 8.34 9.13 1zoiA1 PHE 27 HA -0.44 0.30 1.01 -0.75 4.62 4.74 1zoiA1 PHE 27 HB2 -0.83 -0.00 0.15 -0.04 3.15 2.43 1zoiA1 PHE 27 HB3 -2.65 -0.10 -0.04 -0.04 3.06 0.22 1zoiA1 PHE 27 HD2 -1.24 0.05 -0.08 -0.04 7.28 5.97 1zoiA1 PHE 27 HE2 -0.32 0.03 -0.13 -0.04 7.38 6.91 1zoiA1 PHE 27 HZ -0.60 0.05 -0.17 -0.04 7.32 6.57 1zoiA1 HIS 28 H 0.25 0.71 0.41 -0.55 8.41 9.24 1zoiA1 HIS 28 HA 0.08 0.11 0.93 -0.75 4.63 4.99 1zoiA1 HIS 28 HB2 0.07 -0.07 0.19 -0.04 3.26 3.42 1zoiA1 HIS 28 HB3 -0.03 -0.03 0.05 -0.04 3.20 3.16 1zoiA1 HIS 28 HD2 -0.14 0.21 -0.19 -0.04 6.97 6.80 1zoiA1 HIS 28 HE1 -0.47 0.00 -0.14 -0.04 7.75 7.10 1zoiA1 HIS 29 H 0.20 0.19 0.09 -0.55 8.41 8.35 1zoiA1 HIS 29 HA 0.13 0.06 0.41 -0.75 4.63 4.48 1zoiA1 HIS 29 HB2 -0.22 -0.07 0.08 -0.04 3.26 3.02 1zoiA1 HIS 29 HB3 0.04 0.03 -0.10 -0.04 3.20 3.13 1zoiA1 HIS 29 HD2 -0.09 0.33 0.00 -0.04 6.97 7.17 1zoiA1 HIS 29 HE1 -0.47 0.10 -0.23 -0.04 7.75 7.10 1zoiA1 GLY 30 H 0.06 0.08 0.12 -0.55 8.43 8.14 1zoiA1 GLY 30 HA2 0.02 -0.01 0.81 -0.51 4.01 4.33 1zoiA1 GLY 30 HA3 0.10 0.06 0.35 -0.51 4.01 4.00 1zoiA1 TRP 31 H 0.18 0.04 0.22 -0.55 7.97 7.86 1zoiA1 TRP 31 HA 0.01 0.12 0.60 -0.75 4.62 4.60 1zoiA1 TRP 31 HB2 0.06 -0.01 0.10 -0.04 3.23 3.34 1zoiA1 TRP 31 HB3 -0.20 -0.02 0.14 -0.04 3.23 3.11 1zoiA1 TRP 31 HD1 0.39 -0.02 -0.05 -0.04 7.22 7.50 1zoiA1 TRP 31 HE1 0.28 0.29 0.13 -0.04 10.20 10.86 1zoiA1 TRP 31 HE3 0.02 -0.07 -0.35 -0.04 7.59 7.15 1zoiA1 TRP 31 HZ2 0.38 0.03 -0.12 -0.04 7.44 7.69 1zoiA1 TRP 31 HZ3 0.10 -0.03 -0.09 -0.04 7.13 7.07 1zoiA1 TRP 31 HH2 0.55 -0.00 -0.08 -0.04 7.19 7.62 1zoiA1 PRO 32 HA -0.94 0.04 0.31 -0.51 4.44 3.34 1zoiA1 PRO 32 HB2 -2.52 0.12 0.20 -0.04 2.28 0.03 1zoiA1 PRO 32 HB3 -3.42 -0.01 0.06 -0.04 2.02 -1.38 1zoiA1 PRO 32 HG2 -1.90 0.05 0.04 -0.04 2.03 0.18 1zoiA1 PRO 32 HG3 -2.23 0.03 0.01 -0.04 2.03 -0.20 1zoiA1 PRO 32 HD2 -2.01 0.06 0.21 -0.04 3.68 1.91 1zoiA1 PRO 32 HD3 -0.96 0.10 -0.13 -0.04 3.65 2.62 1zoiA1 LEU 33 H -0.35 0.35 0.01 -0.55 8.37 7.83 1zoiA1 LEU 33 HA -0.63 0.24 0.59 -0.75 4.35 3.81 1zoiA1 LEU 33 HB2 -0.37 0.02 0.10 -0.04 1.64 1.35 1zoiA1 LEU 33 HB3 -0.52 -0.11 0.16 -0.04 1.64 1.13 1zoiA1 LEU 33 HG -0.84 -0.01 -0.51 -0.04 1.64 0.24 1zoiA1 LEU 33 HD13 -0.52 -0.03 -0.08 -0.04 0.93 0.26 1zoiA1 LEU 33 HD23 -1.74 0.03 -0.16 -0.04 0.89 -1.01 1zoiA1 SER 34 H -0.56 0.21 0.21 -0.55 8.46 7.77 1zoiA1 SER 34 HA -1.22 0.14 0.49 -0.75 4.49 3.15 1zoiA1 SER 34 HB2 -0.22 -0.05 0.16 -0.04 3.95 3.80 1zoiA1 SER 34 HB3 -0.30 0.26 -0.24 -0.04 3.93 3.61 1zoiA1 ALA 35 H -0.09 0.23 0.01 -0.55 8.40 8.01 1zoiA1 ALA 35 HA 0.26 0.09 0.32 -0.75 4.34 4.27 1zoiA1 ALA 35 HB3 0.10 0.05 -0.20 -0.04 1.41 1.31 1zoiA1 ASP 36 H -0.11 0.06 -0.43 -0.55 8.40 7.38 1zoiA1 ASP 36 HA 0.02 0.13 0.36 -0.75 4.63 4.38 1zoiA1 ASP 36 HB2 -0.12 -0.02 -0.03 -0.04 2.71 2.51 1zoiA1 ASP 36 HB3 -0.05 0.04 0.00 -0.04 2.70 2.66 1zoiA1 ASP 37 H -0.21 0.45 -0.44 -0.55 8.40 7.66 1zoiA1 ASP 37 HA -0.19 0.10 0.39 -0.75 4.63 4.18 1zoiA1 ASP 37 HB2 -0.36 -0.08 0.13 -0.04 2.71 2.36 1zoiA1 ASP 37 HB3 -0.60 0.02 0.01 -0.04 2.70 2.10 1zoiA1 TRP 38 H 0.05 0.45 -0.52 -0.55 7.97 7.40 1zoiA1 TRP 38 HA -0.13 0.17 0.75 -0.75 4.62 4.66 1zoiA1 TRP 38 HB2 -0.20 0.21 0.01 -0.04 3.23 3.20 1zoiA1 TRP 38 HB3 -0.44 -0.08 0.07 -0.04 3.23 2.75 1zoiA1 TRP 38 HD1 -0.01 0.04 -0.05 -0.04 7.22 7.15 1zoiA1 TRP 38 HE1 0.13 -0.10 -0.58 -0.04 10.20 9.62 1zoiA1 TRP 38 HE3 -0.19 -0.07 -0.05 -0.04 7.59 7.24 1zoiA1 TRP 38 HZ2 0.20 0.16 -0.19 -0.04 7.44 7.56 1zoiA1 TRP 38 HZ3 0.07 0.01 -0.12 -0.04 7.13 7.05 1zoiA1 TRP 38 HH2 0.17 0.00 -0.28 -0.04 7.19 7.05 1zoiA1 ASP 39 H 0.06 0.38 -0.29 -0.55 8.40 8.00 1zoiA1 ASP 39 HA 0.17 0.05 0.28 -0.75 4.63 4.38 1zoiA1 ASP 39 HB2 0.05 -0.01 0.08 -0.04 2.71 2.78 1zoiA1 ASP 39 HB3 0.09 0.02 -0.06 -0.04 2.70 2.71 1zoiA1 ALA 40 H 0.06 0.14 -0.19 -0.55 8.40 7.86 1zoiA1 ALA 40 HA 0.09 0.05 0.35 -0.75 4.34 4.08 1zoiA1 ALA 40 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 1zoiA1 GLN 41 H 0.13 0.15 -0.25 -0.55 8.47 7.95 1zoiA1 GLN 41 HA 0.19 0.07 0.48 -0.75 4.36 4.35 1zoiA1 GLN 41 HB2 0.00 0.04 0.09 -0.04 2.15 2.25 1zoiA1 GLN 41 HB3 -0.29 0.04 -0.08 -0.04 2.02 1.64 1zoiA1 GLN 41 HG2 0.43 -0.00 -0.07 -0.04 2.40 2.72 1zoiA1 GLN 41 HG3 0.27 0.03 -0.05 -0.04 2.39 2.59 1zoiA1 GLN 41 HE21 0.04 0.40 0.05 -0.04 6.97 7.42 1zoiA1 GLN 41 HE22 0.06 -0.01 -0.07 -0.04 7.69 7.64 1zoiA1 LEU 42 H 0.00 0.59 -0.08 -0.55 8.37 8.34 1zoiA1 LEU 42 HA 0.04 0.05 0.28 -0.75 4.35 3.97 1zoiA1 LEU 42 HB2 0.27 0.05 0.03 -0.04 1.64 1.95 1zoiA1 LEU 42 HB3 0.24 0.00 -0.08 -0.04 1.64 1.76 1zoiA1 LEU 42 HG -0.09 0.11 -0.18 -0.04 1.64 1.43 1zoiA1 LEU 42 HD13 -0.46 -0.01 -0.15 -0.04 0.93 0.28 1zoiA1 LEU 42 HD23 -0.44 -0.01 -0.16 -0.04 0.89 0.24 1zoiA1 LEU 43 H 0.22 0.48 -0.14 -0.55 8.37 8.39 1zoiA1 LEU 43 HA 0.20 0.05 0.42 -0.75 4.35 4.27 1zoiA1 LEU 43 HB2 0.15 0.09 0.08 -0.04 1.64 1.91 1zoiA1 LEU 43 HB3 0.11 -0.00 -0.04 -0.04 1.64 1.66 1zoiA1 LEU 43 HG 0.05 0.00 0.00 -0.04 1.64 1.66 1zoiA1 LEU 43 HD13 0.26 0.02 -0.07 -0.04 0.93 1.10 1zoiA1 LEU 43 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.85 1zoiA1 PHE 44 H 0.27 0.36 -0.27 -0.55 8.34 8.15 1zoiA1 PHE 44 HA 0.05 0.02 0.41 -0.75 4.62 4.35 1zoiA1 PHE 44 HB2 -0.03 0.01 0.11 -0.04 3.15 3.20 1zoiA1 PHE 44 HB3 -0.12 0.08 0.18 -0.04 3.06 3.16 1zoiA1 PHE 44 HD2 -0.89 0.01 -0.15 -0.04 7.28 6.21 1zoiA1 PHE 44 HE2 -0.49 0.01 -0.10 -0.04 7.38 6.76 1zoiA1 PHE 44 HZ -0.40 0.01 -0.15 -0.04 7.32 6.74 1zoiA1 PHE 45 H 0.38 0.57 -0.12 -0.55 8.34 8.62 1zoiA1 PHE 45 HA 0.20 0.08 0.49 -0.75 4.62 4.64 1zoiA1 PHE 45 HB2 0.23 0.08 0.01 -0.04 3.15 3.44 1zoiA1 PHE 45 HB3 0.17 0.03 -0.10 -0.04 3.06 3.11 1zoiA1 PHE 45 HD2 -0.01 0.11 -0.05 -0.04 7.28 7.29 1zoiA1 PHE 45 HE2 0.07 -0.03 -0.09 -0.04 7.38 7.28 1zoiA1 PHE 45 HZ 0.09 -0.06 -0.14 -0.04 7.32 7.17 1zoiA1 LEU 46 H 0.26 0.40 -0.25 -0.55 8.37 8.24 1zoiA1 LEU 46 HA 0.22 0.26 0.45 -0.75 4.35 4.53 1zoiA1 LEU 46 HB2 0.17 0.04 0.17 -0.04 1.64 1.97 1zoiA1 LEU 46 HB3 0.11 -0.06 -0.03 -0.04 1.64 1.61 1zoiA1 LEU 46 HG 0.34 0.11 -0.02 -0.04 1.64 2.03 1zoiA1 LEU 46 HD13 0.26 -0.05 -0.09 -0.04 0.93 1.00 1zoiA1 LEU 46 HD23 0.23 0.04 -0.14 -0.04 0.89 0.98 1zoiA1 ALA 47 H 0.05 0.46 -0.27 -0.55 8.40 8.10 1zoiA1 ALA 47 HA -0.07 -0.01 0.38 -0.75 4.34 3.89 1zoiA1 ALA 47 HB3 -0.15 0.03 0.11 -0.04 1.41 1.36 1zoiA1 HIS 48 H 0.11 0.20 -0.59 -0.55 8.41 7.59 1zoiA1 HIS 48 HA -0.08 0.12 0.78 -0.75 4.63 4.70 1zoiA1 HIS 48 HB2 0.04 0.02 0.10 -0.04 3.26 3.38 1zoiA1 HIS 48 HB3 0.12 -0.02 0.16 -0.04 3.20 3.42 1zoiA1 HIS 48 HD2 -0.05 -0.00 -0.01 -0.04 6.97 6.86 1zoiA1 HIS 48 HE1 -0.90 -0.09 -0.05 -0.04 7.75 6.66 1zoiA1 GLY 49 H 0.03 0.38 -0.50 -0.55 8.43 7.80 1zoiA1 GLY 49 HA2 -0.02 -0.02 0.30 -0.51 4.01 3.76 1zoiA1 GLY 49 HA3 -0.10 0.00 0.44 -0.51 4.01 3.85 1zoiA1 TYR 50 H 0.29 0.42 0.00 -0.55 8.29 8.45 1zoiA1 TYR 50 HA 0.08 0.24 0.87 -0.75 4.56 4.99 1zoiA1 TYR 50 HB2 0.26 -0.06 -0.18 -0.04 3.06 3.04 1zoiA1 TYR 50 HB3 0.11 0.07 -0.09 -0.04 2.98 3.03 1zoiA1 TYR 50 HD2 0.18 0.08 -0.18 -0.04 7.15 7.19 1zoiA1 TYR 50 HE2 0.14 -0.03 -0.08 -0.04 6.85 6.83 1zoiA1 ARG 51 H 0.19 0.83 0.12 -0.55 8.46 9.04 1zoiA1 ARG 51 HA 0.14 0.13 0.85 -0.75 4.34 4.71 1zoiA1 ARG 51 HB2 0.06 0.08 -0.16 -0.04 1.90 1.84 1zoiA1 ARG 51 HB3 0.06 0.02 -0.20 -0.04 1.80 1.63 1zoiA1 ARG 51 HG2 0.03 -0.13 -0.38 -0.04 1.67 1.14 1zoiA1 ARG 51 HG3 0.08 0.02 -0.34 -0.04 1.67 1.39 1zoiA1 ARG 51 HD2 0.03 0.10 -0.19 -0.04 3.22 3.11 1zoiA1 ARG 51 HD3 0.01 0.03 -0.16 -0.04 3.22 3.06 1zoiA1 VAL 52 H 0.16 0.62 0.27 -0.55 8.24 8.74 1zoiA1 VAL 52 HA 0.05 0.30 1.19 -0.75 4.13 4.91 1zoiA1 VAL 52 HB 0.16 -0.06 -0.02 -0.04 2.12 2.17 1zoiA1 VAL 52 HG13 0.31 0.03 -0.29 -0.04 0.97 0.97 1zoiA1 VAL 52 HG23 0.18 -0.02 -0.01 -0.04 0.95 1.06 1zoiA1 VAL 53 H -0.10 0.69 0.43 -0.55 8.24 8.71 1zoiA1 VAL 53 HA -0.23 0.35 1.06 -0.75 4.13 4.55 1zoiA1 VAL 53 HB -0.50 -0.05 0.06 -0.04 2.12 1.60 1zoiA1 VAL 53 HG13 -0.60 -0.00 -0.14 -0.04 0.97 0.20 1zoiA1 VAL 53 HG23 -0.18 0.01 -0.22 -0.04 0.95 0.51 1zoiA1 ALA 54 H -0.21 0.56 0.31 -0.55 8.40 8.51 1zoiA1 ALA 54 HA 0.01 0.29 0.87 -0.75 4.34 4.76 1zoiA1 ALA 54 HB3 -0.05 -0.03 0.03 -0.04 1.41 1.32 1zoiA1 HIS 55 H 0.14 0.28 0.23 -0.55 8.41 8.52 1zoiA1 HIS 55 HA 0.06 0.21 1.21 -0.75 4.63 5.36 1zoiA1 HIS 55 HB2 0.09 0.20 0.04 -0.04 3.26 3.55 1zoiA1 HIS 55 HB3 0.00 -0.01 -0.06 -0.04 3.20 3.08 1zoiA1 HIS 55 HD2 0.07 0.11 -0.37 -0.04 6.97 6.73 1zoiA1 HIS 55 HE1 -0.40 0.01 -0.09 -0.04 7.75 7.23 1zoiA1 ASP 56 H 0.26 0.74 0.29 -0.55 8.40 9.15 1zoiA1 ASP 56 HA 0.20 -0.08 0.73 -0.75 4.63 4.73 1zoiA1 ASP 56 HB2 0.25 -0.01 0.26 -0.04 2.71 3.16 1zoiA1 ASP 56 HB3 0.14 0.29 -0.01 -0.04 2.70 3.08 1zoiA1 ARG 57 H 0.52 0.06 0.07 -0.55 8.46 8.56 1zoiA1 ARG 57 HA 0.05 0.04 0.34 -0.75 4.34 4.01 1zoiA1 ARG 57 HB2 -0.56 -0.00 0.02 -0.04 1.90 1.31 1zoiA1 ARG 57 HB3 -0.67 0.02 -0.06 -0.04 1.80 1.05 1zoiA1 ARG 57 HG2 -0.28 0.19 -0.13 -0.04 1.67 1.40 1zoiA1 ARG 57 HG3 -0.36 -0.08 0.04 -0.04 1.67 1.23 1zoiA1 ARG 57 HD2 -0.78 -0.00 -0.14 -0.04 3.22 2.26 1zoiA1 ARG 57 HD3 -2.01 -0.04 -0.10 -0.04 3.22 1.03 1zoiA1 ARG 58 H 0.21 0.05 0.11 -0.55 8.46 8.28 1zoiA1 ARG 58 HA 0.24 0.05 0.40 -0.75 4.34 4.28 1zoiA1 ARG 58 HB2 0.21 0.04 0.03 -0.04 1.90 2.14 1zoiA1 ARG 58 HB3 0.22 -0.03 0.09 -0.04 1.80 2.04 1zoiA1 ARG 58 HG2 0.45 -0.08 0.02 -0.04 1.67 2.02 1zoiA1 ARG 58 HG3 0.53 0.02 -0.12 -0.04 1.67 2.07 1zoiA1 ARG 58 HD2 -0.03 0.11 -0.19 -0.04 3.22 3.06 1zoiA1 ARG 58 HD3 -0.15 0.08 -0.15 -0.04 3.22 2.96 1zoiA1 GLY 59 H 0.22 0.37 0.11 -0.55 8.43 8.59 1zoiA1 GLY 59 HA2 0.11 0.05 0.35 -0.51 4.01 4.01 1zoiA1 GLY 59 HA3 0.20 -0.02 0.47 -0.51 4.01 4.14 1zoiA1 HIS 60 H 0.30 0.46 -0.32 -0.55 8.41 8.31 1zoiA1 HIS 60 HA 0.04 0.15 0.94 -0.75 4.63 5.00 1zoiA1 HIS 60 HB2 0.14 0.04 -0.05 -0.04 3.26 3.35 1zoiA1 HIS 60 HB3 -0.03 0.23 0.05 -0.04 3.20 3.41 1zoiA1 HIS 60 HD2 -0.10 0.03 -0.26 -0.04 6.97 6.59 1zoiA1 HIS 60 HE1 0.26 -0.01 -0.19 -0.04 7.75 7.77 1zoiA1 GLY 61 H -0.04 0.31 0.11 -0.55 8.43 8.25 1zoiA1 GLY 61 HA2 -0.13 0.09 0.30 -0.51 4.01 3.77 1zoiA1 GLY 61 HA3 -0.10 -0.21 0.41 -0.51 4.01 3.59 1zoiA1 ARG 62 H -0.11 -0.02 0.26 -0.55 8.46 8.03 1zoiA1 ARG 62 HA -0.05 0.25 0.79 -0.75 4.34 4.58 1zoiA1 ARG 62 HB2 -0.77 -0.06 0.10 -0.04 1.90 1.13 1zoiA1 ARG 62 HB3 -0.21 0.03 0.14 -0.04 1.80 1.73 1zoiA1 ARG 62 HG2 -0.30 0.05 -0.01 -0.04 1.67 1.37 1zoiA1 ARG 62 HG3 -0.29 -0.04 -0.22 -0.04 1.67 1.08 1zoiA1 ARG 62 HD2 -1.55 0.07 -0.01 -0.04 3.22 1.69 1zoiA1 ARG 62 HD3 -0.47 0.01 -0.04 -0.04 3.22 2.67 1zoiA1 SER 63 H 0.13 0.49 0.09 -0.55 8.46 8.61 1zoiA1 SER 63 HA 0.36 0.11 0.71 -0.75 4.49 4.91 1zoiA1 SER 63 HB2 0.21 0.16 0.11 -0.04 3.95 4.40 1zoiA1 SER 63 HB3 0.23 -0.05 0.20 -0.04 3.93 4.27 1zoiA1 SER 64 H 0.17 0.57 0.38 -0.55 8.46 9.04 1zoiA1 SER 64 HA 0.08 0.09 0.39 -0.75 4.49 4.30 1zoiA1 SER 64 HB2 0.11 -0.09 0.23 -0.04 3.95 4.16 1zoiA1 SER 64 HB3 0.08 0.05 0.07 -0.04 3.93 4.09 1zoiA1 GLN 65 H 0.06 0.18 0.12 -0.55 8.47 8.28 1zoiA1 GLN 65 HA 0.09 0.11 0.76 -0.75 4.36 4.58 1zoiA1 GLN 65 HB2 0.04 -0.01 0.20 -0.04 2.15 2.34 1zoiA1 GLN 65 HB3 0.03 -0.08 0.20 -0.04 2.02 2.13 1zoiA1 GLN 65 HG2 -0.02 0.00 -0.02 -0.04 2.40 2.32 1zoiA1 GLN 65 HG3 0.01 0.09 -0.00 -0.04 2.39 2.44 1zoiA1 GLN 65 HE21 -0.08 0.05 -0.18 -0.04 6.97 6.73 1zoiA1 GLN 65 HE22 -0.06 0.23 -0.04 -0.04 7.69 7.79 1zoiA1 VAL 66 H 0.15 0.36 -0.44 -0.55 8.24 7.77 1zoiA1 VAL 66 HA 0.17 0.03 0.44 -0.75 4.13 4.02 1zoiA1 VAL 66 HB 0.08 -0.02 0.02 -0.04 2.12 2.16 1zoiA1 VAL 66 HG13 0.04 0.04 -0.06 -0.04 0.97 0.95 1zoiA1 VAL 66 HG23 -0.03 -0.06 -0.04 -0.04 0.95 0.78 1zoiA1 TRP 67 H 0.43 0.11 0.16 -0.55 7.97 8.13 1zoiA1 TRP 67 HA 0.17 0.14 0.52 -0.75 4.62 4.70 1zoiA1 TRP 67 HB2 0.05 -0.01 0.11 -0.04 3.23 3.35 1zoiA1 TRP 67 HB3 0.04 0.04 0.12 -0.04 3.23 3.40 1zoiA1 TRP 67 HD1 0.02 -0.00 0.08 -0.04 7.22 7.27 1zoiA1 TRP 67 HE1 0.01 0.02 -0.02 -0.04 10.20 10.17 1zoiA1 TRP 67 HE3 0.05 0.00 -0.03 -0.04 7.59 7.57 1zoiA1 TRP 67 HZ2 0.01 0.02 -0.03 -0.04 7.44 7.40 1zoiA1 TRP 67 HZ3 0.03 0.01 -0.02 -0.04 7.13 7.11 1zoiA1 TRP 67 HH2 0.01 0.01 -0.02 -0.04 7.19 7.15 1zoiA1 ASP 68 H -0.52 0.06 -0.15 -0.55 8.40 7.25 1zoiA1 ASP 68 HA -0.54 0.26 0.96 -0.75 4.63 4.56 1zoiA1 ASP 68 HB2 -0.79 -0.13 0.13 -0.04 2.71 1.89 1zoiA1 ASP 68 HB3 -2.20 0.07 -0.11 -0.04 2.70 0.42 1zoiA1 GLY 69 H -0.52 0.16 0.09 -0.55 8.43 7.61 1zoiA1 GLY 69 HA2 -0.93 0.01 0.27 -0.51 4.01 2.86 1zoiA1 GLY 69 HA3 -0.94 0.12 0.42 -0.51 4.01 3.10 1zoiA1 HIS 70 H -0.26 0.09 -0.28 -0.55 8.41 7.40 1zoiA1 HIS 70 HA 0.02 0.18 0.61 -0.75 4.63 4.68 1zoiA1 HIS 70 HB2 0.04 -0.04 0.06 -0.04 3.26 3.29 1zoiA1 HIS 70 HB3 0.23 0.04 -0.01 -0.04 3.20 3.41 1zoiA1 HIS 70 HD2 -0.00 0.10 -0.30 -0.04 6.97 6.72 1zoiA1 HIS 70 HE1 0.17 -0.02 -0.32 -0.04 7.75 7.53 1zoiA1 ASP 71 H -0.40 0.50 0.02 -0.55 8.40 7.97 1zoiA1 ASP 71 HA -0.24 0.20 0.61 -0.75 4.63 4.45 1zoiA1 ASP 71 HB2 -0.09 -0.03 0.08 -0.04 2.71 2.62 1zoiA1 ASP 71 HB3 -0.09 0.15 -0.16 -0.04 2.70 2.56 1zoiA1 MET 72 H -0.12 0.26 0.11 -0.55 8.47 8.17 1zoiA1 MET 72 HA 0.06 0.07 0.34 -0.75 4.52 4.24 1zoiA1 MET 72 HB2 0.06 0.08 0.11 -0.04 2.15 2.36 1zoiA1 MET 72 HB3 0.03 0.04 -0.01 -0.04 2.03 2.05 1zoiA1 MET 72 HG2 0.59 0.09 -0.10 -0.04 2.63 3.16 1zoiA1 MET 72 HG3 0.32 -0.01 -0.08 -0.04 2.56 2.74 1zoiA1 MET 72 HE3 0.47 -0.02 -0.06 -0.04 2.10 2.45 1zoiA1 ASP 73 H -0.05 0.10 -0.16 -0.55 8.40 7.74 1zoiA1 ASP 73 HA 0.01 0.16 0.39 -0.75 4.63 4.43 1zoiA1 ASP 73 HB2 -0.07 -0.07 0.04 -0.04 2.71 2.57 1zoiA1 ASP 73 HB3 -0.12 0.07 -0.03 -0.04 2.70 2.57 1zoiA1 HIS 74 H 0.05 0.10 -0.22 -0.55 8.41 7.79 1zoiA1 HIS 74 HA 0.03 0.06 0.49 -0.75 4.63 4.45 1zoiA1 HIS 74 HB2 -0.15 0.12 0.23 -0.04 3.26 3.42 1zoiA1 HIS 74 HB3 -0.01 0.01 0.08 -0.04 3.20 3.25 1zoiA1 HIS 74 HD2 -0.03 -0.02 0.03 -0.04 6.97 6.91 1zoiA1 HIS 74 HE1 -0.08 0.03 -0.02 -0.04 7.75 7.63 1zoiA1 TYR 75 H 0.03 0.48 -0.06 -0.55 8.29 8.19 1zoiA1 TYR 75 HA 0.15 -0.02 0.36 -0.75 4.56 4.31 1zoiA1 TYR 75 HB2 0.15 0.11 0.10 -0.04 3.06 3.37 1zoiA1 TYR 75 HB3 0.14 -0.03 -0.01 -0.04 2.98 3.04 1zoiA1 TYR 75 HD2 0.17 -0.03 -0.09 -0.04 7.15 7.16 1zoiA1 TYR 75 HE2 0.29 0.03 -0.13 -0.04 6.85 7.00 1zoiA1 ALA 76 H 0.22 0.53 -0.30 -0.55 8.40 8.31 1zoiA1 ALA 76 HA 0.23 0.05 0.41 -0.75 4.34 4.28 1zoiA1 ALA 76 HB3 0.24 0.03 -0.03 -0.04 1.41 1.61 1zoiA1 ASP 77 H 0.15 0.48 -0.08 -0.55 8.40 8.41 1zoiA1 ASP 77 HA 0.25 0.08 0.50 -0.75 4.63 4.70 1zoiA1 ASP 77 HB2 0.05 0.02 0.17 -0.04 2.71 2.91 1zoiA1 ASP 77 HB3 0.08 -0.09 0.07 -0.04 2.70 2.72 1zoiA1 ASP 78 H 0.14 0.59 -0.26 -0.55 8.40 8.32 1zoiA1 ASP 78 HA 0.04 -0.04 0.45 -0.75 4.63 4.33 1zoiA1 ASP 78 HB2 0.17 0.20 0.15 -0.04 2.71 3.18 1zoiA1 ASP 78 HB3 0.11 -0.04 0.00 -0.04 2.70 2.73 1zoiA1 VAL 79 H 0.01 0.41 -0.25 -0.55 8.24 7.87 1zoiA1 VAL 79 HA -0.39 -0.01 0.34 -0.75 4.13 3.32 1zoiA1 VAL 79 HB -0.25 0.23 0.16 -0.04 2.12 2.21 1zoiA1 VAL 79 HG13 -0.87 -0.01 -0.15 -0.04 0.97 -0.11 1zoiA1 VAL 79 HG23 0.04 0.07 -0.02 -0.04 0.95 1.00 1zoiA1 ALA 80 H -0.10 0.45 -0.22 -0.55 8.40 7.98 1zoiA1 ALA 80 HA -0.05 0.02 0.33 -0.75 4.34 3.90 1zoiA1 ALA 80 HB3 -0.52 0.05 0.11 -0.04 1.41 1.01 1zoiA1 ALA 81 H -0.07 0.39 -0.31 -0.55 8.40 7.86 1zoiA1 ALA 81 HA -0.02 0.02 0.40 -0.75 4.34 3.99 1zoiA1 ALA 81 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 1zoiA1 VAL 82 H -0.15 0.45 -0.22 -0.55 8.24 7.77 1zoiA1 VAL 82 HA -0.24 0.02 0.35 -0.75 4.13 3.52 1zoiA1 VAL 82 HB -0.25 0.13 0.12 -0.04 2.12 2.07 1zoiA1 VAL 82 HG13 -0.44 -0.01 -0.23 -0.04 0.97 0.24 1zoiA1 VAL 82 HG23 -0.29 0.02 -0.07 -0.04 0.95 0.58 1zoiA1 VAL 83 H -0.12 0.63 -0.10 -0.55 8.24 8.10 1zoiA1 VAL 83 HA -0.06 0.01 0.25 -0.75 4.13 3.58 1zoiA1 VAL 83 HB 0.00 0.08 0.05 -0.04 2.12 2.21 1zoiA1 VAL 83 HG13 0.08 -0.01 -0.36 -0.04 0.97 0.65 1zoiA1 VAL 83 HG23 -0.01 0.05 -0.09 -0.04 0.95 0.86 1zoiA1 ALA 84 H -0.02 0.59 -0.18 -0.55 8.40 8.24 1zoiA1 ALA 84 HA -0.00 0.01 0.40 -0.75 4.34 3.99 1zoiA1 ALA 84 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 1zoiA1 HIS 85 H 0.05 0.50 -0.20 -0.55 8.41 8.22 1zoiA1 HIS 85 HA -0.03 -0.02 0.39 -0.75 4.63 4.22 1zoiA1 HIS 85 HB2 -0.06 0.08 0.16 -0.04 3.26 3.40 1zoiA1 HIS 85 HB3 -0.18 0.09 0.12 -0.04 3.20 3.18 1zoiA1 HIS 85 HD2 0.02 -0.04 0.07 -0.04 6.97 6.97 1zoiA1 HIS 85 HE1 0.18 -0.02 -0.02 -0.04 7.75 7.85 1zoiA1 LEU 86 H -0.07 0.43 -0.23 -0.55 8.37 7.94 1zoiA1 LEU 86 HA -0.12 0.13 0.66 -0.75 4.35 4.26 1zoiA1 LEU 86 HB2 -0.16 -0.00 -0.03 -0.04 1.64 1.41 1zoiA1 LEU 86 HB3 -0.11 0.00 -0.00 -0.04 1.64 1.49 1zoiA1 LEU 86 HG -0.31 0.02 -0.09 -0.04 1.64 1.21 1zoiA1 LEU 86 HD13 -0.42 -0.02 -0.14 -0.04 0.93 0.30 1zoiA1 LEU 86 HD23 0.01 0.01 -0.12 -0.04 0.89 0.75 1zoiA1 GLY 87 H -0.05 0.30 -0.29 -0.55 8.43 7.84 1zoiA1 GLY 87 HA2 -0.02 -0.04 0.32 -0.51 4.01 3.76 1zoiA1 GLY 87 HA3 -0.03 0.04 0.41 -0.51 4.01 3.92 1zoiA1 ILE 88 H -0.03 0.28 -0.14 -0.55 8.25 7.80 1zoiA1 ILE 88 HA -0.01 0.33 0.79 -0.75 4.18 4.53 1zoiA1 ILE 88 HB -0.05 -0.04 0.06 -0.04 1.89 1.81 1zoiA1 ILE 88 HG12 -0.08 0.05 -0.04 -0.04 1.49 1.37 1zoiA1 ILE 88 HG13 0.01 -0.07 -0.12 -0.04 1.21 1.00 1zoiA1 ILE 88 HG23 -0.08 0.03 -0.24 -0.04 0.93 0.61 1zoiA1 ILE 88 HD13 -0.19 -0.02 -0.15 -0.04 0.88 0.48 1zoiA1 GLN 89 H 0.02 0.16 -0.45 -0.55 8.47 7.65 1zoiA1 GLN 89 HA 0.09 -0.02 0.37 -0.75 4.36 4.05 1zoiA1 GLN 89 HB2 0.03 0.07 -0.01 -0.04 2.15 2.19 1zoiA1 GLN 89 HB3 0.04 -0.01 -0.01 -0.04 2.02 2.00 1zoiA1 GLN 89 HG2 0.03 0.03 -0.06 -0.04 2.40 2.36 1zoiA1 GLN 89 HG3 0.06 -0.04 -0.10 -0.04 2.39 2.26 1zoiA1 GLN 89 HE21 0.00 0.07 -0.01 -0.04 6.97 6.99 1zoiA1 GLN 89 HE22 0.02 -0.04 -0.12 -0.04 7.69 7.51 1zoiA1 GLY 90 H 0.10 0.04 -0.05 -0.55 8.43 7.97 1zoiA1 GLY 90 HA2 0.06 0.29 0.15 -0.51 4.01 3.99 1zoiA1 GLY 90 HA3 0.04 0.09 0.42 -0.51 4.01 4.05 1zoiA1 ALA 91 H 0.11 0.08 -0.22 -0.55 8.40 7.83 1zoiA1 ALA 91 HA -0.01 0.16 0.61 -0.75 4.34 4.35 1zoiA1 ALA 91 HB3 -0.09 0.01 -0.05 -0.04 1.41 1.24 1zoiA1 VAL 92 H -0.13 0.60 0.37 -0.55 8.24 8.54 1zoiA1 VAL 92 HA -0.01 0.15 0.86 -0.75 4.13 4.37 1zoiA1 VAL 92 HB -0.24 0.00 0.20 -0.04 2.12 2.05 1zoiA1 VAL 92 HG13 -0.15 -0.02 -0.23 -0.04 0.97 0.53 1zoiA1 VAL 92 HG23 -0.07 0.01 0.05 -0.04 0.95 0.90 1zoiA1 HIS 93 H 0.05 0.59 0.37 -0.55 8.41 8.88 1zoiA1 HIS 93 HA -0.16 0.26 1.10 -0.75 4.63 5.08 1zoiA1 HIS 93 HB2 -0.07 0.03 0.13 -0.04 3.26 3.31 1zoiA1 HIS 93 HB3 -0.20 -0.07 -0.03 -0.04 3.20 2.86 1zoiA1 HIS 93 HD2 0.03 0.22 -0.27 -0.04 6.97 6.90 1zoiA1 HIS 93 HE1 -0.16 -0.05 -0.12 -0.04 7.75 7.38 1zoiA1 VAL 94 H -0.31 0.75 0.34 -0.55 8.24 8.46 1zoiA1 VAL 94 HA -0.10 0.20 1.08 -0.75 4.13 4.56 1zoiA1 VAL 94 HB -0.90 -0.04 0.07 -0.04 2.12 1.22 1zoiA1 VAL 94 HG13 0.03 -0.03 -0.19 -0.04 0.97 0.74 1zoiA1 VAL 94 HG23 -0.43 0.01 -0.21 -0.04 0.95 0.28 1zoiA1 GLY 95 H 0.03 0.74 0.37 -0.55 8.43 9.03 1zoiA1 GLY 95 HA2 0.34 0.18 1.04 -0.51 4.01 5.06 1zoiA1 GLY 95 HA3 0.05 0.11 -0.05 -0.51 4.01 3.61 1zoiA1 HIS 96 H 0.53 0.65 0.20 -0.55 8.41 9.24 1zoiA1 HIS 96 HA 0.08 0.32 0.99 -0.75 4.63 5.26 1zoiA1 HIS 96 HB2 0.15 0.02 -0.03 -0.04 3.26 3.36 1zoiA1 HIS 96 HB3 -0.12 -0.09 0.09 -0.04 3.20 3.04 1zoiA1 HIS 96 HD2 -0.18 -0.00 -0.02 -0.04 6.97 6.72 1zoiA1 HIS 96 HE1 -0.21 -0.04 -0.07 -0.04 7.75 7.38 1zoiA1 SER 97 H -0.42 0.78 0.03 -0.55 8.46 8.30 1zoiA1 SER 97 HA -0.17 0.46 0.49 -0.75 4.49 4.51 1zoiA1 SER 97 HB2 -0.80 0.08 -0.01 -0.04 3.95 3.18 1zoiA1 SER 97 HB3 -0.16 -0.21 0.23 -0.04 3.93 3.75 1zoiA1 THR 98 H -0.09 0.07 0.33 -0.55 8.28 8.04 1zoiA1 THR 98 HA 0.01 0.08 0.49 -0.75 4.39 4.22 1zoiA1 THR 98 HB 0.04 -0.03 0.18 -0.04 4.32 4.47 1zoiA1 THR 98 HG23 0.18 0.02 -0.09 -0.04 1.22 1.29 1zoiA1 GLY 99 H -0.01 0.46 -0.17 -0.55 8.43 8.17 1zoiA1 GLY 99 HA2 -0.01 -0.02 0.28 -0.51 4.01 3.75 1zoiA1 GLY 99 HA3 0.10 0.27 0.08 -0.51 4.01 3.96 1zoiA1 GLY 100 H -0.04 0.39 -0.99 -0.55 8.43 7.24 1zoiA1 GLY 100 HA2 -0.07 0.09 0.38 -0.51 4.01 3.90 1zoiA1 GLY 100 HA3 -0.09 0.03 0.12 -0.51 4.01 3.57 1zoiA1 GLY 101 H -0.16 0.29 -0.18 -0.55 8.43 7.83 1zoiA1 GLY 101 HA2 -0.92 0.06 0.39 -0.51 4.01 3.03 1zoiA1 GLY 101 HA3 -0.51 0.07 0.27 -0.51 4.01 3.34 1zoiA1 GLU 102 H -0.01 0.44 -0.21 -0.55 8.60 8.27 1zoiA1 GLU 102 HA 0.18 -0.02 0.32 -0.75 4.29 4.01 1zoiA1 GLU 102 HB2 0.10 -0.04 -0.01 -0.04 2.09 2.10 1zoiA1 GLU 102 HB3 0.01 0.15 0.07 -0.04 1.99 2.18 1zoiA1 GLU 102 HG2 0.11 0.06 -0.34 -0.04 2.34 2.13 1zoiA1 GLU 102 HG3 0.20 -0.08 -0.21 -0.04 2.34 2.21 1zoiA1 VAL 103 H -0.17 0.47 -0.33 -0.55 8.24 7.65 1zoiA1 VAL 103 HA -0.33 0.03 0.34 -0.75 4.13 3.41 1zoiA1 VAL 103 HB -0.17 0.10 0.10 -0.04 2.12 2.11 1zoiA1 VAL 103 HG13 -0.12 0.01 -0.22 -0.04 0.97 0.60 1zoiA1 VAL 103 HG23 -0.59 0.05 -0.14 -0.04 0.95 0.23 1zoiA1 VAL 104 H -0.12 0.46 -0.17 -0.55 8.24 7.85 1zoiA1 VAL 104 HA -0.03 0.10 0.30 -0.75 4.13 3.75 1zoiA1 VAL 104 HB -0.18 0.03 0.10 -0.04 2.12 2.03 1zoiA1 VAL 104 HG13 0.06 0.00 -0.23 -0.04 0.97 0.76 1zoiA1 VAL 104 HG23 -0.10 0.04 -0.05 -0.04 0.95 0.79 1zoiA1 ARG 105 H 0.10 0.59 -0.18 -0.55 8.46 8.41 1zoiA1 ARG 105 HA 0.13 0.02 0.41 -0.75 4.34 4.14 1zoiA1 ARG 105 HB2 0.36 -0.01 0.02 -0.04 1.90 2.23 1zoiA1 ARG 105 HB3 0.22 0.08 0.05 -0.04 1.80 2.11 1zoiA1 ARG 105 HG2 0.13 -0.17 -0.32 -0.04 1.67 1.26 1zoiA1 ARG 105 HG3 0.12 0.02 -0.20 -0.04 1.67 1.56 1zoiA1 ARG 105 HD2 0.01 -0.05 -0.06 -0.04 3.22 3.07 1zoiA1 ARG 105 HD3 0.04 0.01 0.08 -0.04 3.22 3.30 1zoiA1 TYR 106 H 0.15 0.52 -0.28 -0.55 8.29 8.13 1zoiA1 TYR 106 HA 0.12 -0.06 0.40 -0.75 4.56 4.26 1zoiA1 TYR 106 HB2 -0.02 -0.05 0.12 -0.04 3.06 3.07 1zoiA1 TYR 106 HB3 -0.15 0.18 0.18 -0.04 2.98 3.16 1zoiA1 TYR 106 HD2 -0.19 0.06 -0.03 -0.04 7.15 6.95 1zoiA1 TYR 106 HE2 -0.36 -0.04 -0.08 -0.04 6.85 6.34 1zoiA1 MET 107 H -0.00 0.58 -0.11 -0.55 8.47 8.39 1zoiA1 MET 107 HA -0.29 0.09 0.32 -0.75 4.52 3.88 1zoiA1 MET 107 HB2 -0.04 0.06 -0.00 -0.04 2.15 2.12 1zoiA1 MET 107 HB3 -0.07 -0.00 0.02 -0.04 2.03 1.94 1zoiA1 MET 107 HG2 -0.06 -0.02 -0.02 -0.04 2.63 2.49 1zoiA1 MET 107 HG3 -0.02 0.18 0.04 -0.04 2.56 2.71 1zoiA1 MET 107 HE3 -0.04 -0.02 -0.34 -0.04 2.10 1.66 1zoiA1 ALA 108 H -0.05 0.15 -0.75 -0.55 8.40 7.21 1zoiA1 ALA 108 HA -0.06 0.18 0.66 -0.75 4.34 4.36 1zoiA1 ALA 108 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 1zoiA1 ARG 109 H -0.09 0.56 0.10 -0.55 8.46 8.47 1zoiA1 ARG 109 HA -0.17 0.19 0.84 -0.75 4.34 4.44 1zoiA1 ARG 109 HB2 -0.29 -0.06 0.16 -0.04 1.90 1.67 1zoiA1 ARG 109 HB3 -0.13 -0.07 0.06 -0.04 1.80 1.62 1zoiA1 ARG 109 HG2 -0.03 0.35 0.09 -0.04 1.67 2.04 1zoiA1 ARG 109 HG3 -0.22 -0.01 -0.10 -0.04 1.67 1.29 1zoiA1 ARG 109 HD2 -0.06 -0.04 0.01 -0.04 3.22 3.08 1zoiA1 ARG 109 HD3 0.02 -0.07 0.00 -0.04 3.22 3.13 1zoiA1 HIS 110 H -0.23 0.42 -0.41 -0.55 8.41 7.64 1zoiA1 HIS 110 HA -0.15 0.10 0.87 -0.75 4.63 4.70 1zoiA1 HIS 110 HB2 -0.90 0.26 0.14 -0.04 3.26 2.73 1zoiA1 HIS 110 HB3 -0.34 -0.12 0.15 -0.04 3.20 2.85 1zoiA1 HIS 110 HD2 0.06 -0.01 -0.14 -0.04 6.97 6.84 1zoiA1 HIS 110 HE1 0.01 -0.05 -0.00 -0.04 7.75 7.67 1zoiA1 PRO 111 HA -0.10 0.23 0.39 -0.51 4.44 4.45 1zoiA1 PRO 111 HB2 -0.05 -0.01 -0.03 -0.04 2.28 2.15 1zoiA1 PRO 111 HB3 -0.07 0.14 0.07 -0.04 2.02 2.12 1zoiA1 PRO 111 HG2 -0.06 -0.07 -0.04 -0.04 2.03 1.82 1zoiA1 PRO 111 HG3 -0.07 0.04 -0.01 -0.04 2.03 1.94 1zoiA1 PRO 111 HD2 -0.14 0.15 -0.23 -0.04 3.68 3.42 1zoiA1 PRO 111 HD3 -0.13 0.32 -0.34 -0.04 3.65 3.45 1zoiA1 GLU 112 H -0.03 0.06 -0.38 -0.55 8.60 7.70 1zoiA1 GLU 112 HA -0.01 0.05 0.30 -0.75 4.29 3.88 1zoiA1 GLU 112 HB2 0.01 -0.01 0.03 -0.04 2.09 2.07 1zoiA1 GLU 112 HB3 0.00 -0.02 0.04 -0.04 1.99 1.97 1zoiA1 GLU 112 HG2 0.03 0.06 -0.24 -0.04 2.34 2.14 1zoiA1 GLU 112 HG3 0.04 -0.03 -0.07 -0.04 2.34 2.24 1zoiA1 ASP 113 H -0.05 0.37 -0.47 -0.55 8.40 7.70 1zoiA1 ASP 113 HA 0.02 0.04 0.68 -0.75 4.63 4.62 1zoiA1 ASP 113 HB2 0.07 -0.06 -0.00 -0.04 2.71 2.67 1zoiA1 ASP 113 HB3 -0.06 0.18 0.15 -0.04 2.70 2.93 1zoiA1 LYS 114 H 0.01 0.16 0.04 -0.55 8.42 8.08 1zoiA1 LYS 114 HA -0.01 0.18 0.57 -0.75 4.32 4.31 1zoiA1 LYS 114 HB2 0.01 -0.05 0.20 -0.04 1.87 1.98 1zoiA1 LYS 114 HB3 0.00 0.06 0.07 -0.04 1.79 1.88 1zoiA1 LYS 114 HG2 0.00 0.03 0.04 -0.04 1.46 1.49 1zoiA1 LYS 114 HG3 -0.00 -0.05 0.03 -0.04 1.46 1.40 1zoiA1 LYS 114 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.58 1zoiA1 LYS 114 HD3 -0.02 0.20 -0.22 -0.04 1.68 1.60 1zoiA1 LYS 114 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.96 1zoiA1 LYS 114 HE3 -0.01 -0.10 -0.01 -0.04 2.99 2.83 1zoiA1 VAL 115 H 0.01 0.39 0.10 -0.55 8.24 8.19 1zoiA1 VAL 115 HA 0.11 -0.06 0.31 -0.75 4.13 3.73 1zoiA1 VAL 115 HB 0.02 -0.02 0.04 -0.04 2.12 2.12 1zoiA1 VAL 115 HG13 0.16 0.05 -0.12 -0.04 0.97 1.01 1zoiA1 VAL 115 HG23 0.04 0.01 -0.02 -0.04 0.95 0.95 1zoiA1 ALA 116 H 0.06 0.30 -0.07 -0.55 8.40 8.14 1zoiA1 ALA 116 HA 0.01 0.05 0.47 -0.75 4.34 4.13 1zoiA1 ALA 116 HB3 0.00 0.00 0.07 -0.04 1.41 1.45 1zoiA1 LYS 117 H 0.03 0.15 0.15 -0.55 8.42 8.19 1zoiA1 LYS 117 HA 0.06 0.29 0.69 -0.75 4.32 4.61 1zoiA1 LYS 117 HB2 -0.02 -0.13 -0.05 -0.04 1.87 1.62 1zoiA1 LYS 117 HB3 0.10 0.08 0.11 -0.04 1.79 2.04 1zoiA1 LYS 117 HG2 -0.06 0.15 -0.02 -0.04 1.46 1.49 1zoiA1 LYS 117 HG3 -0.07 -0.12 -0.36 -0.04 1.46 0.87 1zoiA1 LYS 117 HD2 -0.38 -0.05 -0.03 -0.04 1.69 1.19 1zoiA1 LYS 117 HD3 -0.62 -0.02 -0.06 -0.04 1.68 0.94 1zoiA1 LYS 117 HE2 -0.15 -0.00 -0.01 -0.04 2.99 2.79 1zoiA1 LYS 117 HE3 -0.31 0.03 -0.03 -0.04 2.99 2.64 1zoiA1 ALA 118 H 0.18 0.60 0.33 -0.55 8.40 8.96 1zoiA1 ALA 118 HA 0.05 0.24 0.96 -0.75 4.34 4.83 1zoiA1 ALA 118 HB3 0.02 -0.01 -0.06 -0.04 1.41 1.32 1zoiA1 VAL 119 H -0.01 0.59 0.45 -0.55 8.24 8.71 1zoiA1 VAL 119 HA -0.09 0.26 1.06 -0.75 4.13 4.60 1zoiA1 VAL 119 HB -0.02 -0.12 0.13 -0.04 2.12 2.07 1zoiA1 VAL 119 HG13 -0.03 -0.02 -0.14 -0.04 0.97 0.75 1zoiA1 VAL 119 HG23 0.06 0.02 -0.19 -0.04 0.95 0.80 1zoiA1 LEU 120 H -0.05 0.74 0.36 -0.55 8.37 8.87 1zoiA1 LEU 120 HA 0.00 0.18 1.03 -0.75 4.35 4.81 1zoiA1 LEU 120 HB2 -0.02 -0.03 0.21 -0.04 1.64 1.76 1zoiA1 LEU 120 HB3 -0.03 -0.09 0.04 -0.04 1.64 1.51 1zoiA1 LEU 120 HG -0.04 0.06 -0.18 -0.04 1.64 1.44 1zoiA1 LEU 120 HD13 -0.06 0.01 -0.14 -0.04 0.93 0.70 1zoiA1 LEU 120 HD23 -0.07 0.03 -0.18 -0.04 0.89 0.63 1zoiA1 ILE 121 H 0.09 0.78 0.33 -0.55 8.25 8.90 1zoiA1 ILE 121 HA 0.04 0.22 1.06 -0.75 4.18 4.74 1zoiA1 ILE 121 HB 0.29 -0.09 0.14 -0.04 1.89 2.19 1zoiA1 ILE 121 HG12 0.10 0.03 -0.17 -0.04 1.49 1.41 1zoiA1 ILE 121 HG13 0.16 0.07 -0.20 -0.04 1.21 1.21 1zoiA1 ILE 121 HG23 0.08 -0.00 -0.10 -0.04 0.93 0.86 1zoiA1 ILE 121 HD13 0.30 -0.01 -0.14 -0.04 0.88 1.00 1zoiA1 ALA 122 H -0.13 0.93 0.45 -0.55 8.40 9.10 1zoiA1 ALA 122 HA -1.13 0.05 0.48 -0.75 4.34 2.99 1zoiA1 ALA 122 HB3 -0.35 -0.01 0.22 -0.04 1.41 1.23 1zoiA1 ALA 123 H 0.01 0.14 -0.33 -0.55 8.40 7.67 1zoiA1 ALA 123 HA -0.08 0.02 0.57 -0.75 4.34 4.11 1zoiA1 ALA 123 HB3 -0.05 -0.00 -0.10 -0.04 1.41 1.22 1zoiA1 VAL 124 H -0.07 0.16 0.04 -0.55 8.24 7.82 1zoiA1 VAL 124 HA 0.06 0.10 0.32 -0.75 4.13 3.85 1zoiA1 VAL 124 HB 0.16 0.16 0.06 -0.04 2.12 2.45 1zoiA1 VAL 124 HG13 -0.01 -0.05 -0.12 -0.04 0.97 0.75 1zoiA1 VAL 124 HG23 -0.05 -0.01 0.02 -0.04 0.95 0.87 1zoiA1 PRO 125 HA 0.18 0.07 0.19 -0.51 4.44 4.37 1zoiA1 PRO 125 HB2 -0.07 0.05 -0.20 -0.04 2.28 2.02 1zoiA1 PRO 125 HB3 -0.03 0.01 -0.02 -0.04 2.02 1.95 1zoiA1 PRO 125 HG2 -0.36 0.09 -0.20 -0.04 2.03 1.52 1zoiA1 PRO 125 HG3 -1.11 0.02 -0.07 -0.04 2.03 0.82 1zoiA1 PRO 125 HD2 -0.12 0.06 -0.38 -0.04 3.68 3.20 1zoiA1 PRO 125 HD3 -0.27 -0.11 -0.08 -0.04 3.65 3.15 1zoiA1 PRO 126 HA 0.18 -0.06 0.31 -0.51 4.44 4.36 1zoiA1 PRO 126 HB2 0.05 0.09 0.03 -0.04 2.28 2.40 1zoiA1 PRO 126 HB3 0.06 -0.08 -0.03 -0.04 2.02 1.93 1zoiA1 PRO 126 HG2 0.00 0.06 -0.10 -0.04 2.03 1.95 1zoiA1 PRO 126 HG3 0.02 0.02 -0.20 -0.04 2.03 1.83 1zoiA1 PRO 126 HD2 0.01 0.27 0.30 -0.04 3.68 4.22 1zoiA1 PRO 126 HD3 -0.01 0.25 0.27 -0.04 3.65 4.11 1zoiA1 LEU 127 H 0.07 0.45 0.06 -0.55 8.37 8.41 1zoiA1 LEU 127 HA 0.11 0.16 0.58 -0.75 4.35 4.45 1zoiA1 LEU 127 HB2 0.02 -0.10 -0.20 -0.04 1.64 1.32 1zoiA1 LEU 127 HB3 0.03 0.01 -0.02 -0.04 1.64 1.62 1zoiA1 LEU 127 HG -0.02 -0.10 -0.14 -0.04 1.64 1.34 1zoiA1 LEU 127 HD13 0.01 -0.03 -0.34 -0.04 0.93 0.53 1zoiA1 LEU 127 HD23 -0.05 -0.02 -0.46 -0.04 0.89 0.31 1zoiA1 MET 128 H 0.05 0.17 0.14 -0.55 8.47 8.29 1zoiA1 MET 128 HA 0.11 0.15 0.60 -0.75 4.52 4.63 1zoiA1 MET 128 HB2 -0.09 0.05 0.34 -0.04 2.15 2.41 1zoiA1 MET 128 HB3 0.24 -0.08 0.07 -0.04 2.03 2.22 1zoiA1 MET 128 HG2 0.13 0.05 0.02 -0.04 2.63 2.79 1zoiA1 MET 128 HG3 0.13 0.11 0.11 -0.04 2.56 2.88 1zoiA1 MET 128 HE3 0.34 0.02 0.07 -0.04 2.10 2.49 1zoiA1 VAL 129 H -0.04 0.42 0.20 -0.55 8.24 8.27 1zoiA1 VAL 129 HA 0.31 0.16 0.57 -0.75 4.13 4.42 1zoiA1 VAL 129 HB -0.08 -0.01 0.05 -0.04 2.12 2.04 1zoiA1 VAL 129 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.81 1zoiA1 VAL 129 HG23 0.13 0.04 0.01 -0.04 0.95 1.09 1zoiA1 GLN 130 H 0.10 0.47 -0.00 -0.55 8.47 8.49 1zoiA1 GLN 130 HA 0.03 0.25 0.53 -0.75 4.36 4.42 1zoiA1 GLN 130 HB2 0.03 0.11 -0.65 -0.04 2.15 1.60 1zoiA1 GLN 130 HB3 0.02 -0.21 -0.12 -0.04 2.02 1.67 1zoiA1 GLN 130 HG2 0.01 -0.07 -0.28 -0.04 2.40 2.02 1zoiA1 GLN 130 HG3 0.01 0.11 -0.05 -0.04 2.39 2.42 1zoiA1 GLN 130 HE21 -0.00 -0.12 0.02 -0.04 6.97 6.82 1zoiA1 GLN 130 HE22 0.00 0.48 0.08 -0.04 7.69 8.22 1zoiA1 THR 131 H 0.01 0.56 0.09 -0.55 8.28 8.39 1zoiA1 THR 131 HA 0.00 0.16 0.63 -0.75 4.39 4.43 1zoiA1 THR 131 HB -0.01 -0.00 0.10 -0.04 4.32 4.37 1zoiA1 THR 131 HG23 -0.01 0.08 -0.35 -0.04 1.22 0.90 1zoiA1 PRO 132 HA -0.00 0.12 0.41 -0.51 4.44 4.46 1zoiA1 PRO 132 HB2 -0.01 0.07 -0.00 -0.04 2.28 2.30 1zoiA1 PRO 132 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 1zoiA1 PRO 132 HG2 -0.01 -0.04 0.10 -0.04 2.03 2.04 1zoiA1 PRO 132 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 1zoiA1 PRO 132 HD2 -0.01 0.10 0.21 -0.04 3.68 3.94 1zoiA1 PRO 132 HD3 -0.01 0.15 0.14 -0.04 3.65 3.89 1zoiA1 GLY 133 H -0.01 0.07 -0.19 -0.55 8.43 7.75 1zoiA1 GLY 133 HA2 -0.01 0.12 0.46 -0.51 4.01 4.07 1zoiA1 GLY 133 HA3 -0.01 -0.01 0.24 -0.51 4.01 3.72 1zoiA1 ASN 134 H -0.00 -0.01 -0.56 -0.55 8.53 7.42 1zoiA1 ASN 134 HA 0.00 0.21 0.83 -0.75 4.76 5.05 1zoiA1 ASN 134 HB2 0.00 -0.01 -0.10 -0.04 2.88 2.73 1zoiA1 ASN 134 HB3 0.01 -0.01 0.13 -0.04 2.79 2.87 1zoiA1 ASN 134 HD21 0.01 0.09 -0.05 -0.04 7.03 7.05 1zoiA1 ASN 134 HD22 0.01 0.03 0.05 -0.04 7.74 7.78 1zoiA1 PRO 135 HA 0.00 0.05 0.44 -0.51 4.44 4.43 1zoiA1 PRO 135 HB2 0.00 -0.01 0.03 -0.04 2.28 2.26 1zoiA1 PRO 135 HB3 -0.00 0.04 0.09 -0.04 2.02 2.12 1zoiA1 PRO 135 HG2 -0.00 -0.01 -0.01 -0.04 2.03 1.97 1zoiA1 PRO 135 HG3 -0.00 0.04 0.02 -0.04 2.03 2.05 1zoiA1 PRO 135 HD2 -0.00 0.16 -0.02 -0.04 3.68 3.78 1zoiA1 PRO 135 HD3 -0.00 0.35 -0.29 -0.04 3.65 3.67 1zoiA1 GLY 136 H 0.01 0.08 -0.41 -0.55 8.43 7.56 1zoiA1 GLY 136 HA2 0.01 0.12 0.60 -0.51 4.01 4.23 1zoiA1 GLY 136 HA3 0.01 -0.03 0.26 -0.51 4.01 3.73 1zoiA1 GLY 137 H 0.02 0.24 -0.37 -0.55 8.43 7.78 1zoiA1 GLY 137 HA2 0.06 0.12 0.42 -0.51 4.01 4.10 1zoiA1 GLY 137 HA3 0.06 0.12 -0.09 -0.51 4.01 3.59 1zoiA1 LEU 138 H 0.15 0.61 0.30 -0.55 8.37 8.88 1zoiA1 LEU 138 HA -0.00 0.19 0.76 -0.75 4.35 4.54 1zoiA1 LEU 138 HB2 0.16 0.01 0.10 -0.04 1.64 1.88 1zoiA1 LEU 138 HB3 -0.21 -0.03 0.02 -0.04 1.64 1.38 1zoiA1 LEU 138 HG 0.06 0.04 -0.01 -0.04 1.64 1.69 1zoiA1 LEU 138 HD13 0.07 -0.01 -0.00 -0.04 0.93 0.95 1zoiA1 LEU 138 HD23 -0.04 -0.00 0.03 -0.04 0.89 0.83 1zoiA1 PRO 139 HA -0.00 0.08 0.49 -0.51 4.44 4.50 1zoiA1 PRO 139 HB2 -0.07 -0.14 0.08 -0.04 2.28 2.11 1zoiA1 PRO 139 HB3 -0.04 0.13 0.15 -0.04 2.02 2.22 1zoiA1 PRO 139 HG2 -0.13 -0.09 0.12 -0.04 2.03 1.89 1zoiA1 PRO 139 HG3 -0.07 0.10 0.11 -0.04 2.03 2.13 1zoiA1 PRO 139 HD2 -0.07 0.11 0.27 -0.04 3.68 3.94 1zoiA1 PRO 139 HD3 -0.03 0.26 0.22 -0.04 3.65 4.05 1zoiA1 LYS 140 H 0.02 0.24 0.25 -0.55 8.42 8.37 1zoiA1 LYS 140 HA 0.24 0.11 0.43 -0.75 4.32 4.35 1zoiA1 LYS 140 HB2 0.04 0.12 0.18 -0.04 1.87 2.18 1zoiA1 LYS 140 HB3 0.01 -0.00 0.12 -0.04 1.79 1.87 1zoiA1 LYS 140 HG2 0.01 -0.05 -0.10 -0.04 1.46 1.27 1zoiA1 LYS 140 HG3 0.06 -0.01 0.08 -0.04 1.46 1.56 1zoiA1 LYS 140 HD2 -0.00 0.06 0.03 -0.04 1.69 1.74 1zoiA1 LYS 140 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 1zoiA1 LYS 140 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.91 1zoiA1 LYS 140 HE3 -0.02 0.03 0.00 -0.04 2.99 2.97 1zoiA1 SER 141 H -0.07 0.10 -0.33 -0.55 8.46 7.62 1zoiA1 SER 141 HA -0.09 0.04 0.34 -0.75 4.49 4.03 1zoiA1 SER 141 HB2 -0.09 0.04 0.02 -0.04 3.95 3.88 1zoiA1 SER 141 HB3 -0.06 0.02 0.07 -0.04 3.93 3.92 1zoiA1 VAL 142 H -0.32 0.51 -0.34 -0.55 8.24 7.54 1zoiA1 VAL 142 HA -0.46 0.05 0.43 -0.75 4.13 3.40 1zoiA1 VAL 142 HB -0.95 0.14 0.07 -0.04 2.12 1.34 1zoiA1 VAL 142 HG13 -0.79 0.00 -0.10 -0.04 0.97 0.04 1zoiA1 VAL 142 HG23 -0.27 -0.01 0.04 -0.04 0.95 0.67 1zoiA1 PHE 143 H -0.57 0.30 -0.11 -0.55 8.34 7.41 1zoiA1 PHE 143 HA -0.47 0.05 0.51 -0.75 4.62 3.97 1zoiA1 PHE 143 HB2 -0.18 0.10 0.11 -0.04 3.15 3.14 1zoiA1 PHE 143 HB3 -0.22 -0.02 0.03 -0.04 3.06 2.81 1zoiA1 PHE 143 HD2 0.01 -0.03 0.01 -0.04 7.28 7.23 1zoiA1 PHE 143 HE2 0.15 0.08 -0.07 -0.04 7.38 7.50 1zoiA1 PHE 143 HZ 0.08 0.06 -0.07 -0.04 7.32 7.35 1zoiA1 ASP 144 H -0.12 0.47 -0.12 -0.55 8.40 8.08 1zoiA1 ASP 144 HA -0.06 0.03 0.42 -0.75 4.63 4.27 1zoiA1 ASP 144 HB2 -0.08 0.11 0.11 -0.04 2.71 2.80 1zoiA1 ASP 144 HB3 -0.04 -0.02 0.02 -0.04 2.70 2.62 1zoiA1 GLY 145 H -0.24 0.48 -0.32 -0.55 8.43 7.80 1zoiA1 GLY 145 HA2 -0.07 0.00 0.41 -0.51 4.01 3.85 1zoiA1 GLY 145 HA3 -0.16 0.11 0.31 -0.51 4.01 3.76 1zoiA1 PHE 146 H -0.28 0.37 -0.16 -0.55 8.34 7.72 1zoiA1 PHE 146 HA -0.11 0.02 0.43 -0.75 4.62 4.21 1zoiA1 PHE 146 HB2 0.05 0.11 0.15 -0.04 3.15 3.43 1zoiA1 PHE 146 HB3 0.28 -0.04 0.03 -0.04 3.06 3.29 1zoiA1 PHE 146 HD2 0.21 -0.05 -0.01 -0.04 7.28 7.39 1zoiA1 PHE 146 HE2 0.16 -0.00 -0.01 -0.04 7.38 7.49 1zoiA1 PHE 146 HZ 0.03 0.03 0.00 -0.04 7.32 7.34 1zoiA1 GLN 147 H 0.03 0.53 -0.16 -0.55 8.47 8.32 1zoiA1 GLN 147 HA 0.03 0.02 0.47 -0.75 4.36 4.12 1zoiA1 GLN 147 HB2 -0.12 0.13 0.20 -0.04 2.15 2.32 1zoiA1 GLN 147 HB3 -0.50 -0.05 0.05 -0.04 2.02 1.47 1zoiA1 GLN 147 HG2 -0.42 0.07 0.14 -0.04 2.40 2.15 1zoiA1 GLN 147 HG3 -0.17 0.15 0.09 -0.04 2.39 2.43 1zoiA1 GLN 147 HE21 -0.32 -0.08 0.01 -0.04 6.97 6.54 1zoiA1 GLN 147 HE22 -0.81 0.37 0.05 -0.04 7.69 7.25 1zoiA1 ALA 148 H 0.02 0.53 -0.20 -0.55 8.40 8.20 1zoiA1 ALA 148 HA 0.13 0.01 0.44 -0.75 4.34 4.17 1zoiA1 ALA 148 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 1zoiA1 GLN 149 H -0.10 0.46 -0.27 -0.55 8.47 8.01 1zoiA1 GLN 149 HA -0.12 0.01 0.43 -0.75 4.36 3.93 1zoiA1 GLN 149 HB2 -1.04 0.19 0.19 -0.04 2.15 1.45 1zoiA1 GLN 149 HB3 -1.26 -0.08 -0.03 -0.04 2.02 0.61 1zoiA1 GLN 149 HG2 -0.22 0.15 0.05 -0.04 2.40 2.33 1zoiA1 GLN 149 HG3 -0.59 -0.03 0.01 -0.04 2.39 1.74 1zoiA1 GLN 149 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.89 1zoiA1 GLN 149 HE22 -0.04 0.03 -0.05 -0.04 7.69 7.59 1zoiA1 VAL 150 H 0.11 0.53 -0.13 -0.55 8.24 8.19 1zoiA1 VAL 150 HA 0.23 -0.02 0.40 -0.75 4.13 3.99 1zoiA1 VAL 150 HB 0.42 0.12 0.17 -0.04 2.12 2.79 1zoiA1 VAL 150 HG13 0.38 -0.03 -0.07 -0.04 0.97 1.21 1zoiA1 VAL 150 HG23 0.79 0.04 -0.04 -0.04 0.95 1.70 1zoiA1 ALA 151 H 0.21 0.43 -0.24 -0.55 8.40 8.26 1zoiA1 ALA 151 HA 0.06 0.06 0.53 -0.75 4.34 4.25 1zoiA1 ALA 151 HB3 0.09 0.00 0.10 -0.04 1.41 1.56 1zoiA1 SER 152 H 0.05 0.35 -0.13 -0.55 8.46 8.19 1zoiA1 SER 152 HA 0.02 0.25 1.14 -0.75 4.49 5.14 1zoiA1 SER 152 HB2 0.02 0.08 0.06 -0.04 3.95 4.08 1zoiA1 SER 152 HB3 0.02 -0.05 0.15 -0.04 3.93 4.01 1zoiA1 ASN 153 H 0.04 0.53 0.02 -0.55 8.53 8.57 1zoiA1 ASN 153 HA 0.06 0.09 0.67 -0.75 4.76 4.83 1zoiA1 ASN 153 HB2 0.04 0.10 -0.22 -0.04 2.88 2.76 1zoiA1 ASN 153 HB3 0.05 0.03 0.13 -0.04 2.79 2.96 1zoiA1 ASN 153 HD21 0.13 -0.01 0.00 -0.04 7.03 7.12 1zoiA1 ASN 153 HD22 0.12 0.05 0.05 -0.04 7.74 7.92 1zoiA1 ARG 154 H 0.02 0.23 0.02 -0.55 8.46 8.18 1zoiA1 ARG 154 HA 0.04 0.06 0.35 -0.75 4.34 4.03 1zoiA1 ARG 154 HB2 -0.05 0.36 0.24 -0.04 1.90 2.41 1zoiA1 ARG 154 HB3 -0.14 -0.04 0.10 -0.04 1.80 1.68 1zoiA1 ARG 154 HG2 -1.08 -0.02 -0.12 -0.04 1.67 0.40 1zoiA1 ARG 154 HG3 -0.60 -0.06 0.06 -0.04 1.67 1.03 1zoiA1 ARG 154 HD2 -0.03 0.01 -0.02 -0.04 3.22 3.14 1zoiA1 ARG 154 HD3 -0.03 0.06 0.10 -0.04 3.22 3.31 1zoiA1 ALA 155 H 0.03 0.13 -0.09 -0.55 8.40 7.93 1zoiA1 ALA 155 HA 0.15 0.13 0.37 -0.75 4.34 4.23 1zoiA1 ALA 155 HB3 0.21 0.02 0.05 -0.04 1.41 1.64 1zoiA1 GLN 156 H 0.17 0.14 -0.22 -0.55 8.47 8.01 1zoiA1 GLN 156 HA 0.20 0.13 0.62 -0.75 4.36 4.56 1zoiA1 GLN 156 HB2 0.12 -0.00 0.06 -0.04 2.15 2.29 1zoiA1 GLN 156 HB3 0.15 0.09 0.09 -0.04 2.02 2.30 1zoiA1 GLN 156 HG2 0.09 0.03 0.00 -0.04 2.40 2.48 1zoiA1 GLN 156 HG3 0.13 -0.03 -0.10 -0.04 2.39 2.35 1zoiA1 GLN 156 HE21 0.02 0.03 0.01 -0.04 6.97 6.98 1zoiA1 GLN 156 HE22 0.07 -0.04 0.02 -0.04 7.69 7.70 1zoiA1 PHE 157 H 0.32 0.64 0.03 -0.55 8.34 8.78 1zoiA1 PHE 157 HA 0.16 -0.02 0.46 -0.75 4.62 4.48 1zoiA1 PHE 157 HB2 0.16 0.07 0.06 -0.04 3.15 3.40 1zoiA1 PHE 157 HB3 0.16 0.10 0.04 -0.04 3.06 3.31 1zoiA1 PHE 157 HD2 0.32 0.01 -0.06 -0.04 7.28 7.51 1zoiA1 PHE 157 HE2 0.42 0.01 -0.02 -0.04 7.38 7.75 1zoiA1 PHE 157 HZ -0.02 -0.01 0.01 -0.04 7.32 7.26 1zoiA1 TYR 158 H 0.40 0.54 -0.37 -0.55 8.29 8.31 1zoiA1 TYR 158 HA 0.14 0.03 0.47 -0.75 4.56 4.44 1zoiA1 TYR 158 HB2 0.21 0.16 0.09 -0.04 3.06 3.48 1zoiA1 TYR 158 HB3 0.29 -0.06 0.15 -0.04 2.98 3.32 1zoiA1 TYR 158 HD2 -0.09 -0.06 -0.23 -0.04 7.15 6.73 1zoiA1 TYR 158 HE2 0.13 0.09 -0.10 -0.04 6.85 6.93 1zoiA1 ARG 159 H 0.27 0.36 -0.60 -0.55 8.46 7.94 1zoiA1 ARG 159 HA 0.10 0.11 0.75 -0.75 4.34 4.55 1zoiA1 ARG 159 HB2 0.08 0.18 0.22 -0.04 1.90 2.34 1zoiA1 ARG 159 HB3 -0.03 -0.07 0.01 -0.04 1.80 1.67 1zoiA1 ARG 159 HG2 0.04 0.12 -0.01 -0.04 1.67 1.78 1zoiA1 ARG 159 HG3 -0.10 -0.04 0.04 -0.04 1.67 1.53 1zoiA1 ARG 159 HD2 -0.37 0.01 -0.00 -0.04 3.22 2.81 1zoiA1 ARG 159 HD3 -0.79 -0.01 -0.01 -0.04 3.22 2.36 1zoiA1 ASP 160 H 0.08 0.49 0.12 -0.55 8.40 8.55 1zoiA1 ASP 160 HA -0.01 0.02 0.32 -0.75 4.63 4.21 1zoiA1 ASP 160 HB2 0.14 0.07 0.19 -0.04 2.71 3.06 1zoiA1 ASP 160 HB3 0.09 -0.03 0.02 -0.04 2.70 2.74 1zoiA1 VAL 161 H -0.33 0.53 -0.08 -0.55 8.24 7.81 1zoiA1 VAL 161 HA -0.24 0.03 0.44 -0.75 4.13 3.60 1zoiA1 VAL 161 HB -1.01 0.10 0.08 -0.04 2.12 1.24 1zoiA1 VAL 161 HG13 -0.28 -0.03 -0.11 -0.04 0.97 0.51 1zoiA1 VAL 161 HG23 -0.66 0.05 0.05 -0.04 0.95 0.35 1zoiA1 PRO 162 HA -0.60 -0.08 0.52 -0.51 4.44 3.76 1zoiA1 PRO 162 HB2 -0.22 -0.03 0.05 -0.04 2.28 2.03 1zoiA1 PRO 162 HB3 -1.74 -0.03 0.08 -0.04 2.02 0.29 1zoiA1 PRO 162 HG2 -0.25 0.14 0.06 -0.04 2.03 1.95 1zoiA1 PRO 162 HG3 -0.33 0.17 0.12 -0.04 2.03 1.95 1zoiA1 PRO 162 HD2 -0.56 -0.05 -0.64 -0.04 3.68 2.38 1zoiA1 PRO 162 HD3 -2.28 0.09 -0.04 -0.04 3.65 1.38 1zoiA1 ALA 163 H -0.16 0.53 -0.30 -0.55 8.40 7.92 1zoiA1 ALA 163 HA 0.14 -0.00 0.51 -0.75 4.34 4.23 1zoiA1 ALA 163 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.38 1zoiA1 GLY 164 H -0.09 0.24 -0.49 -0.55 8.43 7.55 1zoiA1 GLY 164 HA2 0.04 0.18 0.82 -0.51 4.01 4.54 1zoiA1 GLY 164 HA3 -0.00 0.11 0.35 -0.51 4.01 3.95 1zoiA1 PRO 165 HA -0.03 0.07 0.60 -0.51 4.44 4.57 1zoiA1 PRO 165 HB2 -0.04 -0.00 -0.06 -0.04 2.28 2.14 1zoiA1 PRO 165 HB3 0.00 0.07 0.10 -0.04 2.02 2.15 1zoiA1 PRO 165 HG2 -0.07 0.00 0.17 -0.04 2.03 2.09 1zoiA1 PRO 165 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 1zoiA1 PRO 165 HD2 -0.07 0.28 0.35 -0.04 3.68 4.20 1zoiA1 PRO 165 HD3 0.00 0.12 0.18 -0.04 3.65 3.91 1zoiA1 PHE 166 H -0.09 0.66 0.05 -0.55 8.34 8.40 1zoiA1 PHE 166 HA -0.19 -0.02 0.33 -0.75 4.62 3.98 1zoiA1 PHE 166 HB2 -0.54 0.10 -0.11 -0.04 3.15 2.56 1zoiA1 PHE 166 HB3 -0.81 0.01 0.05 -0.04 3.06 2.28 1zoiA1 PHE 166 HD2 -0.94 0.02 -0.15 -0.04 7.28 6.17 1zoiA1 PHE 166 HE2 0.09 0.04 -0.02 -0.04 7.38 7.45 1zoiA1 PHE 166 HZ 0.21 -0.03 -0.06 -0.04 7.32 7.39 1zoiA1 TYR 167 H -0.18 0.26 -0.13 -0.55 8.29 7.68 1zoiA1 TYR 167 HA -0.17 0.03 0.85 -0.75 4.56 4.51 1zoiA1 TYR 167 HB2 -1.37 0.11 0.04 -0.04 3.06 1.80 1zoiA1 TYR 167 HB3 -0.81 0.04 0.12 -0.04 2.98 2.28 1zoiA1 TYR 167 HD2 -0.21 0.14 0.03 -0.04 7.15 7.08 1zoiA1 TYR 167 HE2 -0.03 0.03 0.01 -0.04 6.85 6.81 1zoiA1 GLY 168 H -0.09 0.21 -0.33 -0.55 8.43 7.67 1zoiA1 GLY 168 HA2 0.01 0.05 0.34 -0.51 4.01 3.91 1zoiA1 GLY 168 HA3 0.02 0.13 0.44 -0.51 4.01 4.09 1zoiA1 TYR 169 H -0.03 0.03 -0.33 -0.55 8.29 7.41 1zoiA1 TYR 169 HA 0.02 0.11 0.29 -0.75 4.56 4.22 1zoiA1 TYR 169 HB2 0.02 0.14 -0.09 -0.04 3.06 3.10 1zoiA1 TYR 169 HB3 0.00 -0.01 0.05 -0.04 2.98 2.99 1zoiA1 TYR 169 HD2 0.01 0.12 -0.11 -0.04 7.15 7.13 1zoiA1 TYR 169 HE2 -0.10 0.03 0.01 -0.04 6.85 6.75 1zoiA1 ASN 170 H 0.09 0.09 -0.45 -0.55 8.53 7.70 1zoiA1 ASN 170 HA 0.06 0.17 0.64 -0.75 4.76 4.88 1zoiA1 ASN 170 HB2 0.04 -0.03 0.07 -0.04 2.88 2.92 1zoiA1 ASN 170 HB3 0.04 -0.06 0.04 -0.04 2.79 2.77 1zoiA1 ASN 170 HD21 0.02 -0.02 -0.14 -0.04 7.03 6.84 1zoiA1 ASN 170 HD22 0.03 -0.01 -0.14 -0.04 7.74 7.57 1zoiA1 ARG 171 H 0.08 0.38 -0.36 -0.55 8.46 8.00 1zoiA1 ARG 171 HA 0.04 0.07 0.54 -0.75 4.34 4.24 1zoiA1 ARG 171 HB2 0.06 0.12 0.09 -0.04 1.90 2.14 1zoiA1 ARG 171 HB3 0.04 0.03 0.04 -0.04 1.80 1.87 1zoiA1 ARG 171 HG2 0.05 -0.08 0.08 -0.04 1.67 1.67 1zoiA1 ARG 171 HG3 0.05 0.00 0.06 -0.04 1.67 1.73 1zoiA1 ARG 171 HD2 0.03 0.03 0.04 -0.04 3.22 3.28 1zoiA1 ARG 171 HD3 0.03 -0.03 -0.15 -0.04 3.22 3.03 1zoiA1 PRO 172 HA 0.02 0.02 0.46 -0.51 4.44 4.43 1zoiA1 PRO 172 HB2 0.02 0.01 0.02 -0.04 2.28 2.29 1zoiA1 PRO 172 HB3 0.02 0.02 0.13 -0.04 2.02 2.15 1zoiA1 PRO 172 HG2 0.02 0.03 0.12 -0.04 2.03 2.16 1zoiA1 PRO 172 HG3 0.02 0.02 0.10 -0.04 2.03 2.13 1zoiA1 PRO 172 HD2 0.03 0.06 0.23 -0.04 3.68 3.95 1zoiA1 PRO 172 HD3 0.02 0.15 0.22 -0.04 3.65 4.00 1zoiA1 GLY 173 H 0.01 0.12 0.16 -0.55 8.43 8.18 1zoiA1 GLY 173 HA2 0.01 -0.04 0.33 -0.51 4.01 3.80 1zoiA1 GLY 173 HA3 0.02 0.09 0.48 -0.51 4.01 4.09 1zoiA1 VAL 174 H 0.03 0.45 -0.35 -0.55 8.24 7.83 1zoiA1 VAL 174 HA 0.02 0.06 0.76 -0.75 4.13 4.22 1zoiA1 VAL 174 HB 0.09 0.13 0.07 -0.04 2.12 2.37 1zoiA1 VAL 174 HG13 0.15 -0.01 -0.22 -0.04 0.97 0.85 1zoiA1 VAL 174 HG23 0.07 0.02 -0.15 -0.04 0.95 0.85 1zoiA1 GLU 175 H -0.04 0.14 0.17 -0.55 8.60 8.32 1zoiA1 GLU 175 HA -0.10 0.08 0.67 -0.75 4.29 4.18 1zoiA1 GLU 175 HB2 -0.11 0.01 0.07 -0.04 2.09 2.02 1zoiA1 GLU 175 HB3 -0.06 0.01 0.09 -0.04 1.99 1.99 1zoiA1 GLU 175 HG2 -0.13 -0.01 -0.01 -0.04 2.34 2.15 1zoiA1 GLU 175 HG3 -0.08 -0.02 0.03 -0.04 2.34 2.23 1zoiA1 ALA 176 H -0.24 0.12 0.20 -0.55 8.40 7.93 1zoiA1 ALA 176 HA -1.67 0.13 0.58 -0.75 4.34 2.62 1zoiA1 ALA 176 HB3 -0.35 0.02 0.07 -0.04 1.41 1.11 1zoiA1 SER 177 H -0.86 0.22 0.14 -0.55 8.46 7.41 1zoiA1 SER 177 HA -0.19 0.22 0.91 -0.75 4.49 4.67 1zoiA1 SER 177 HB2 -0.15 0.19 0.05 -0.04 3.95 4.00 1zoiA1 SER 177 HB3 -0.08 0.02 0.20 -0.04 3.93 4.02 1zoiA1 GLU 178 H -0.11 0.28 0.11 -0.55 8.60 8.35 1zoiA1 GLU 178 HA -0.06 0.12 0.45 -0.75 4.29 4.05 1zoiA1 GLU 178 HB2 -0.08 0.08 0.09 -0.04 2.09 2.15 1zoiA1 GLU 178 HB3 -0.06 0.00 0.11 -0.04 1.99 1.99 1zoiA1 GLU 178 HG2 -0.07 0.06 -0.00 -0.04 2.34 2.29 1zoiA1 GLU 178 HG3 -0.06 -0.01 -0.14 -0.04 2.34 2.09 1zoiA1 GLY 179 H -0.05 0.10 -0.12 -0.55 8.43 7.80 1zoiA1 GLY 179 HA2 -0.01 0.13 0.41 -0.51 4.01 4.03 1zoiA1 GLY 179 HA3 -0.03 0.10 0.27 -0.51 4.01 3.84 1zoiA1 ILE 180 H -0.04 0.07 -0.23 -0.55 8.25 7.49 1zoiA1 ILE 180 HA -0.03 0.09 0.44 -0.75 4.18 3.92 1zoiA1 ILE 180 HB -0.06 0.05 0.12 -0.04 1.89 1.96 1zoiA1 ILE 180 HG12 -0.12 0.03 -0.00 -0.04 1.49 1.36 1zoiA1 ILE 180 HG13 -0.08 -0.09 0.00 -0.04 1.21 1.00 1zoiA1 ILE 180 HG23 -0.59 0.01 -0.11 -0.04 0.93 0.20 1zoiA1 ILE 180 HD13 -0.14 0.02 -0.02 -0.04 0.88 0.70 1zoiA1 ILE 181 H 0.03 0.46 -0.16 -0.55 8.25 8.04 1zoiA1 ILE 181 HA 0.11 0.04 0.42 -0.75 4.18 3.99 1zoiA1 ILE 181 HB 0.01 0.02 0.16 -0.04 1.89 2.04 1zoiA1 ILE 181 HG12 0.16 0.05 -0.30 -0.04 1.49 1.36 1zoiA1 ILE 181 HG13 0.23 -0.00 0.04 -0.04 1.21 1.43 1zoiA1 ILE 181 HG23 -0.01 0.00 -0.12 -0.04 0.93 0.76 1zoiA1 ILE 181 HD13 0.03 -0.02 -0.11 -0.04 0.88 0.75 1zoiA1 GLY 182 H 0.03 0.65 -0.10 -0.55 8.43 8.46 1zoiA1 GLY 182 HA2 0.11 0.04 0.41 -0.51 4.01 4.06 1zoiA1 GLY 182 HA3 0.05 0.08 0.33 -0.51 4.01 3.96 1zoiA1 ASN 183 H 0.10 0.45 -0.28 -0.55 8.53 8.26 1zoiA1 ASN 183 HA 0.10 0.03 0.44 -0.75 4.76 4.58 1zoiA1 ASN 183 HB2 0.04 0.14 0.13 -0.04 2.88 3.14 1zoiA1 ASN 183 HB3 0.05 0.04 0.05 -0.04 2.79 2.90 1zoiA1 ASN 183 HD21 -0.02 0.01 -0.07 -0.04 7.03 6.92 1zoiA1 ASN 183 HD22 -0.01 0.00 -0.06 -0.04 7.74 7.63 1zoiA1 TRP 184 H 0.29 0.43 -0.25 -0.55 7.97 7.90 1zoiA1 TRP 184 HA -0.17 -0.04 0.43 -0.75 4.62 4.09 1zoiA1 TRP 184 HB2 -0.01 0.08 0.17 -0.04 3.23 3.43 1zoiA1 TRP 184 HB3 -0.04 0.18 0.21 -0.04 3.23 3.54 1zoiA1 TRP 184 HD1 -0.61 -0.03 -0.01 -0.04 7.22 6.53 1zoiA1 TRP 184 HE1 -3.27 -0.03 -0.05 -0.04 10.20 6.80 1zoiA1 TRP 184 HE3 -0.21 0.17 -0.42 -0.04 7.59 7.09 1zoiA1 TRP 184 HZ2 -0.33 0.02 -0.01 -0.04 7.44 7.07 1zoiA1 TRP 184 HZ3 -0.75 -0.03 0.03 -0.04 7.13 6.35 1zoiA1 TRP 184 HH2 -0.61 -0.00 -0.04 -0.04 7.19 6.50 1zoiA1 TRP 185 H 0.53 0.52 -0.02 -0.55 7.97 8.47 1zoiA1 TRP 185 HA 0.35 0.07 0.43 -0.75 4.62 4.71 1zoiA1 TRP 185 HB2 0.15 0.13 0.15 -0.04 3.23 3.62 1zoiA1 TRP 185 HB3 0.10 0.05 0.20 -0.04 3.23 3.55 1zoiA1 TRP 185 HD1 0.20 -0.09 -0.44 -0.04 7.22 6.85 1zoiA1 TRP 185 HE1 0.09 0.18 0.09 -0.04 10.20 10.52 1zoiA1 TRP 185 HE3 0.04 0.11 -0.07 -0.04 7.59 7.64 1zoiA1 TRP 185 HZ2 0.04 -0.04 -0.02 -0.04 7.44 7.38 1zoiA1 TRP 185 HZ3 0.02 -0.01 -0.03 -0.04 7.13 7.06 1zoiA1 TRP 185 HH2 0.02 -0.01 -0.03 -0.04 7.19 7.13 1zoiA1 ARG 186 H 0.37 0.62 -0.18 -0.55 8.46 8.71 1zoiA1 ARG 186 HA -0.22 0.00 0.38 -0.75 4.34 3.75 1zoiA1 ARG 186 HB2 0.28 0.06 0.11 -0.04 1.90 2.32 1zoiA1 ARG 186 HB3 0.08 0.06 0.15 -0.04 1.80 2.04 1zoiA1 ARG 186 HG2 -0.05 -0.02 -0.27 -0.04 1.67 1.29 1zoiA1 ARG 186 HG3 0.05 -0.02 -0.00 -0.04 1.67 1.66 1zoiA1 ARG 186 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.14 1zoiA1 ARG 186 HD3 0.09 -0.01 -0.03 -0.04 3.22 3.22 1zoiA1 GLN 187 H -0.13 0.50 -0.17 -0.55 8.47 8.12 1zoiA1 GLN 187 HA -0.21 -0.03 0.41 -0.75 4.36 3.78 1zoiA1 GLN 187 HB2 -0.43 0.16 0.13 -0.04 2.15 1.97 1zoiA1 GLN 187 HB3 -0.37 -0.17 -0.05 -0.04 2.02 1.40 1zoiA1 GLN 187 HG2 -0.18 -0.10 -0.02 -0.04 2.40 2.06 1zoiA1 GLN 187 HG3 -0.14 0.32 0.10 -0.04 2.39 2.62 1zoiA1 GLN 187 HE21 -0.19 -0.08 -0.18 -0.04 6.97 6.47 1zoiA1 GLN 187 HE22 -0.12 0.24 -0.24 -0.04 7.69 7.53 1zoiA1 GLY 188 H -0.40 0.41 -0.26 -0.55 8.43 7.63 1zoiA1 GLY 188 HA2 -0.46 0.31 0.62 -0.51 4.01 3.96 1zoiA1 GLY 188 HA3 -0.58 -0.02 0.35 -0.51 4.01 3.25 1zoiA1 MET 189 H -0.40 0.54 0.01 -0.55 8.47 8.07 1zoiA1 MET 189 HA -0.19 0.03 0.39 -0.75 4.52 3.99 1zoiA1 MET 189 HB2 -0.75 0.05 0.12 -0.04 2.15 1.52 1zoiA1 MET 189 HB3 -0.45 -0.07 0.07 -0.04 2.03 1.54 1zoiA1 MET 189 HG2 -1.52 0.26 0.07 -0.04 2.63 1.39 1zoiA1 MET 189 HG3 -1.46 -0.09 0.01 -0.04 2.56 0.98 1zoiA1 MET 189 HE3 -0.15 -0.03 -0.00 -0.04 2.10 1.88 1zoiA1 ILE 190 H -0.21 0.32 -0.26 -0.55 8.25 7.55 1zoiA1 ILE 190 HA -0.13 0.04 0.56 -0.75 4.18 3.89 1zoiA1 ILE 190 HB -0.11 0.01 0.10 -0.04 1.89 1.85 1zoiA1 ILE 190 HG12 -0.17 0.16 0.13 -0.04 1.49 1.57 1zoiA1 ILE 190 HG13 -0.13 0.02 -0.12 -0.04 1.21 0.94 1zoiA1 ILE 190 HG23 -0.12 0.01 0.01 -0.04 0.93 0.79 1zoiA1 ILE 190 HD13 -0.14 -0.06 -0.07 -0.04 0.88 0.56 1zoiA1 GLY 191 H -0.11 0.28 -0.38 -0.55 8.43 7.68 1zoiA1 GLY 191 HA2 -0.15 0.09 0.49 -0.51 4.01 3.94 1zoiA1 GLY 191 HA3 -0.22 -0.01 0.41 -0.51 4.01 3.69 1zoiA1 SER 192 H -0.35 0.70 0.29 -0.55 8.46 8.55 1zoiA1 SER 192 HA -0.18 0.13 0.67 -0.75 4.49 4.35 1zoiA1 SER 192 HB2 -0.07 0.07 0.17 -0.04 3.95 4.08 1zoiA1 SER 192 HB3 -0.17 0.14 0.31 -0.04 3.93 4.17 1zoiA1 ALA 193 H -0.12 0.23 0.24 -0.55 8.40 8.20 1zoiA1 ALA 193 HA -0.02 0.13 0.42 -0.75 4.34 4.11 1zoiA1 ALA 193 HB3 -0.02 0.04 0.14 -0.04 1.41 1.53 1zoiA1 LYS 194 H -0.03 0.10 -0.12 -0.55 8.42 7.83 1zoiA1 LYS 194 HA 0.09 0.09 0.51 -0.75 4.32 4.25 1zoiA1 LYS 194 HB2 0.06 0.00 0.12 -0.04 1.87 2.01 1zoiA1 LYS 194 HB3 0.09 0.05 0.05 -0.04 1.79 1.94 1zoiA1 LYS 194 HG2 0.11 -0.02 0.08 -0.04 1.46 1.59 1zoiA1 LYS 194 HG3 0.25 0.01 0.06 -0.04 1.46 1.74 1zoiA1 LYS 194 HD2 0.26 0.16 -0.08 -0.04 1.69 2.00 1zoiA1 LYS 194 HD3 0.18 -0.16 -0.06 -0.04 1.68 1.59 1zoiA1 LYS 194 HE2 0.54 0.01 0.07 -0.04 2.99 3.58 1zoiA1 LYS 194 HE3 0.23 -0.05 0.08 -0.04 2.99 3.20 1zoiA1 ALA 195 H -0.15 0.09 -0.18 -0.55 8.40 7.62 1zoiA1 ALA 195 HA -1.02 0.02 0.36 -0.75 4.34 2.95 1zoiA1 ALA 195 HB3 -0.26 0.10 0.10 -0.04 1.41 1.30 1zoiA1 HIS 196 H -0.08 0.56 -0.24 -0.55 8.41 8.10 1zoiA1 HIS 196 HA 0.41 -0.00 0.44 -0.75 4.63 4.72 1zoiA1 HIS 196 HB2 0.19 0.09 0.11 -0.04 3.26 3.62 1zoiA1 HIS 196 HB3 0.34 -0.08 -0.00 -0.04 3.20 3.41 1zoiA1 HIS 196 HD2 -0.77 -0.10 -0.17 -0.04 6.97 5.89 1zoiA1 HIS 196 HE1 -0.27 0.41 0.22 -0.04 7.75 8.07 1zoiA1 TYR 197 H 0.39 0.50 -0.17 -0.55 8.29 8.46 1zoiA1 TYR 197 HA 0.30 -0.00 0.43 -0.75 4.56 4.54 1zoiA1 TYR 197 HB2 0.16 0.14 0.17 -0.04 3.06 3.48 1zoiA1 TYR 197 HB3 0.13 0.06 0.26 -0.04 2.98 3.38 1zoiA1 TYR 197 HD2 0.12 0.03 -0.05 -0.04 7.15 7.20 1zoiA1 TYR 197 HE2 0.07 0.01 -0.07 -0.04 6.85 6.82 1zoiA1 ASP 198 H 0.29 0.64 -0.04 -0.55 8.40 8.75 1zoiA1 ASP 198 HA 0.11 0.02 0.52 -0.75 4.63 4.53 1zoiA1 ASP 198 HB2 0.18 0.10 0.12 -0.04 2.71 3.07 1zoiA1 ASP 198 HB3 0.17 -0.00 0.07 -0.04 2.70 2.90 1zoiA1 GLY 199 H 0.32 0.51 -0.33 -0.55 8.43 8.40 1zoiA1 GLY 199 HA2 0.42 -0.05 0.33 -0.51 4.01 4.20 1zoiA1 GLY 199 HA3 0.61 0.12 0.29 -0.51 4.01 4.53 1zoiA1 ILE 200 H 0.01 0.45 -0.51 -0.55 8.25 7.65 1zoiA1 ILE 200 HA -1.40 -0.01 0.46 -0.75 4.18 2.48 1zoiA1 ILE 200 HB -0.25 0.21 0.14 -0.04 1.89 1.95 1zoiA1 ILE 200 HG12 -0.69 -0.08 0.01 -0.04 1.49 0.68 1zoiA1 ILE 200 HG13 -0.16 0.20 0.04 -0.04 1.21 1.25 1zoiA1 ILE 200 HG23 -0.28 -0.00 -0.06 -0.04 0.93 0.54 1zoiA1 ILE 200 HD13 0.22 -0.02 -0.12 -0.04 0.88 0.92 1zoiA1 VAL 201 H -0.20 0.40 -0.11 -0.55 8.24 7.79 1zoiA1 VAL 201 HA -0.30 0.01 0.44 -0.75 4.13 3.53 1zoiA1 VAL 201 HB -0.07 0.21 0.20 -0.04 2.12 2.41 1zoiA1 VAL 201 HG13 -0.09 -0.02 -0.08 -0.04 0.97 0.74 1zoiA1 VAL 201 HG23 -0.13 0.00 0.07 -0.04 0.95 0.85 1zoiA1 ALA 202 H -0.04 0.42 -0.16 -0.55 8.40 8.07 1zoiA1 ALA 202 HA -0.02 -0.03 0.35 -0.75 4.34 3.88 1zoiA1 ALA 202 HB3 0.19 0.06 0.01 -0.04 1.41 1.62 1zoiA1 PHE 203 H -0.09 0.52 -0.15 -0.55 8.34 8.06 1zoiA1 PHE 203 HA 0.16 0.11 0.64 -0.75 4.62 4.78 1zoiA1 PHE 203 HB2 0.05 -0.10 0.13 -0.04 3.15 3.18 1zoiA1 PHE 203 HB3 0.10 -0.02 0.11 -0.04 3.06 3.21 1zoiA1 PHE 203 HD2 -0.17 0.03 -0.29 -0.04 7.28 6.80 1zoiA1 PHE 203 HE2 -0.98 0.01 -0.04 -0.04 7.38 6.33 1zoiA1 PHE 203 HZ -0.34 -0.00 0.01 -0.04 7.32 6.94 1zoiA1 SER 204 H -0.66 0.46 -0.08 -0.55 8.46 7.64 1zoiA1 SER 204 HA -0.17 0.15 0.80 -0.75 4.49 4.51 1zoiA1 SER 204 HB2 -2.30 -0.07 0.09 -0.04 3.95 1.63 1zoiA1 SER 204 HB3 -1.24 -0.01 0.10 -0.04 3.93 2.73 1zoiA1 GLN 205 H -0.25 0.56 -0.02 -0.55 8.47 8.21 1zoiA1 GLN 205 HA -0.15 0.16 1.00 -0.75 4.36 4.62 1zoiA1 GLN 205 HB2 -0.17 0.12 0.14 -0.04 2.15 2.20 1zoiA1 GLN 205 HB3 -0.11 -0.04 0.19 -0.04 2.02 2.02 1zoiA1 GLN 205 HG2 -0.11 0.00 -0.02 -0.04 2.40 2.23 1zoiA1 GLN 205 HG3 -0.33 -0.08 -0.47 -0.04 2.39 1.47 1zoiA1 GLN 205 HE21 -0.13 -0.02 -0.05 -0.04 6.97 6.73 1zoiA1 GLN 205 HE22 -0.34 -0.00 -0.06 -0.04 7.69 7.25 1zoiA1 THR 206 H -0.09 0.22 -0.21 -0.55 8.28 7.65 1zoiA1 THR 206 HA -0.22 0.10 0.86 -0.75 4.39 4.37 1zoiA1 THR 206 HB -0.31 0.07 0.11 -0.04 4.32 4.15 1zoiA1 THR 206 HG23 -0.69 -0.03 -0.14 -0.04 1.22 0.32 1zoiA1 ASP 207 H -0.25 0.14 0.14 -0.55 8.40 7.88 1zoiA1 ASP 207 HA -0.10 0.30 0.79 -0.75 4.63 4.88 1zoiA1 ASP 207 HB2 -0.09 0.05 0.05 -0.04 2.71 2.67 1zoiA1 ASP 207 HB3 -0.11 -0.03 0.16 -0.04 2.70 2.68 1zoiA1 PHE 208 H 0.15 0.91 0.33 -0.55 8.34 9.17 1zoiA1 PHE 208 HA -0.01 0.13 0.74 -0.75 4.62 4.72 1zoiA1 PHE 208 HB2 0.00 0.02 0.11 -0.04 3.15 3.24 1zoiA1 PHE 208 HB3 -0.00 -0.03 0.11 -0.04 3.06 3.10 1zoiA1 PHE 208 HD2 0.01 0.13 -0.06 -0.04 7.28 7.32 1zoiA1 PHE 208 HE2 0.05 0.05 -0.08 -0.04 7.38 7.36 1zoiA1 PHE 208 HZ 0.08 -0.03 -0.05 -0.04 7.32 7.28 1zoiA1 THR 209 H 0.04 0.12 -0.20 -0.55 8.28 7.68 1zoiA1 THR 209 HA 0.05 0.11 0.32 -0.75 4.39 4.12 1zoiA1 THR 209 HB 0.00 -0.05 0.03 -0.04 4.32 4.26 1zoiA1 THR 209 HG23 0.00 0.04 -0.13 -0.04 1.22 1.09 1zoiA1 GLU 210 H -0.00 0.09 -0.20 -0.55 8.60 7.94 1zoiA1 GLU 210 HA -0.00 0.11 0.33 -0.75 4.29 3.97 1zoiA1 GLU 210 HB2 -0.02 -0.02 0.05 -0.04 2.09 2.05 1zoiA1 GLU 210 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.91 1zoiA1 GLU 210 HG2 -0.02 0.07 -0.23 -0.04 2.34 2.12 1zoiA1 GLU 210 HG3 -0.02 0.02 -0.01 -0.04 2.34 2.29 1zoiA1 ASP 211 H 0.04 0.02 -0.33 -0.55 8.40 7.59 1zoiA1 ASP 211 HA 0.01 0.08 0.31 -0.75 4.63 4.28 1zoiA1 ASP 211 HB2 0.15 0.05 -0.00 -0.04 2.71 2.87 1zoiA1 ASP 211 HB3 0.07 0.16 -0.13 -0.04 2.70 2.76 1zoiA1 LEU 212 H 0.06 0.47 -0.15 -0.55 8.37 8.21 1zoiA1 LEU 212 HA 0.01 0.01 0.33 -0.75 4.35 3.95 1zoiA1 LEU 212 HB2 0.03 0.07 0.07 -0.04 1.64 1.77 1zoiA1 LEU 212 HB3 0.01 0.04 -0.16 -0.04 1.64 1.50 1zoiA1 LEU 212 HG 0.09 0.12 -0.03 -0.04 1.64 1.77 1zoiA1 LEU 212 HD13 0.03 -0.04 -0.14 -0.04 0.93 0.74 1zoiA1 LEU 212 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 1zoiA1 LYS 213 H 0.01 0.40 -0.15 -0.55 8.42 8.13 1zoiA1 LYS 213 HA 0.00 0.31 0.42 -0.75 4.32 4.30 1zoiA1 LYS 213 HB2 -0.00 0.02 0.08 -0.04 1.87 1.92 1zoiA1 LYS 213 HB3 -0.00 -0.05 0.07 -0.04 1.79 1.76 1zoiA1 LYS 213 HG2 -0.00 0.09 0.07 -0.04 1.46 1.58 1zoiA1 LYS 213 HG3 0.00 0.05 0.06 -0.04 1.46 1.54 1zoiA1 LYS 213 HD2 -0.00 -0.07 -0.07 -0.04 1.69 1.50 1zoiA1 LYS 213 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 1zoiA1 LYS 213 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.97 1zoiA1 LYS 213 HE3 0.00 -0.05 -0.06 -0.04 2.99 2.84 1zoiA1 GLY 214 H -0.00 0.27 -0.56 -0.55 8.43 7.59 1zoiA1 GLY 214 HA2 -0.01 0.08 0.65 -0.51 4.01 4.22 1zoiA1 GLY 214 HA3 -0.01 -0.05 0.28 -0.51 4.01 3.71 1zoiA1 ILE 215 H -0.00 0.37 -0.15 -0.55 8.25 7.92 1zoiA1 ILE 215 HA -0.01 0.02 0.62 -0.75 4.18 4.05 1zoiA1 ILE 215 HB -0.00 0.08 0.15 -0.04 1.89 2.07 1zoiA1 ILE 215 HG12 -0.02 -0.01 -0.12 -0.04 1.49 1.30 1zoiA1 ILE 215 HG13 -0.01 0.32 0.01 -0.04 1.21 1.49 1zoiA1 ILE 215 HG23 0.00 -0.00 -0.18 -0.04 0.93 0.71 1zoiA1 ILE 215 HD13 -0.01 -0.04 -0.12 -0.04 0.88 0.67 1zoiA1 GLN 216 H -0.01 0.13 0.21 -0.55 8.47 8.26 1zoiA1 GLN 216 HA 0.01 0.16 0.70 -0.75 4.36 4.48 1zoiA1 GLN 216 HB2 -0.00 -0.02 0.09 -0.04 2.15 2.18 1zoiA1 GLN 216 HB3 0.00 -0.03 0.06 -0.04 2.02 2.01 1zoiA1 GLN 216 HG2 -0.01 0.13 -0.11 -0.04 2.40 2.38 1zoiA1 GLN 216 HG3 -0.00 -0.07 0.01 -0.04 2.39 2.28 1zoiA1 GLN 216 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.89 1zoiA1 GLN 216 HE22 -0.00 -0.00 -0.03 -0.04 7.69 7.61 1zoiA1 GLN 217 H 0.01 -0.05 -0.08 -0.55 8.47 7.80 1zoiA1 GLN 217 HA 0.02 0.10 0.44 -0.75 4.36 4.17 1zoiA1 GLN 217 HB2 0.02 -0.17 -0.10 -0.04 2.15 1.86 1zoiA1 GLN 217 HB3 0.03 0.23 0.02 -0.04 2.02 2.26 1zoiA1 GLN 217 HG2 0.02 0.53 -0.01 -0.04 2.40 2.90 1zoiA1 GLN 217 HG3 0.01 -0.10 0.03 -0.04 2.39 2.29 1zoiA1 GLN 217 HE21 -0.02 -0.04 0.06 -0.04 6.97 6.92 1zoiA1 GLN 217 HE22 0.00 0.30 0.02 -0.04 7.69 7.97 1zoiA1 PRO 218 HA 0.10 0.29 0.60 -0.51 4.44 4.93 1zoiA1 PRO 218 HB2 0.08 -0.06 0.13 -0.04 2.28 2.39 1zoiA1 PRO 218 HB3 0.12 0.01 0.11 -0.04 2.02 2.23 1zoiA1 PRO 218 HG2 -0.01 0.01 0.12 -0.04 2.03 2.11 1zoiA1 PRO 218 HG3 0.03 0.04 0.12 -0.04 2.03 2.18 1zoiA1 PRO 218 HD2 0.02 0.29 0.37 -0.04 3.68 4.33 1zoiA1 PRO 218 HD3 0.02 0.09 0.29 -0.04 3.65 4.00 1zoiA1 VAL 219 H 0.11 0.61 0.31 -0.55 8.24 8.72 1zoiA1 VAL 219 HA 0.14 0.28 1.03 -0.75 4.13 4.82 1zoiA1 VAL 219 HB 0.01 -0.02 -0.04 -0.04 2.12 2.02 1zoiA1 VAL 219 HG13 -0.03 -0.05 -0.31 -0.04 0.97 0.54 1zoiA1 VAL 219 HG23 0.03 0.06 -0.36 -0.04 0.95 0.64 1zoiA1 LEU 220 H -0.32 0.53 0.39 -0.55 8.37 8.42 1zoiA1 LEU 220 HA -0.34 0.22 1.04 -0.75 4.35 4.51 1zoiA1 LEU 220 HB2 -2.49 0.07 0.00 -0.04 1.64 -0.81 1zoiA1 LEU 220 HB3 -0.82 -0.10 0.15 -0.04 1.64 0.83 1zoiA1 LEU 220 HG -0.44 -0.01 -0.10 -0.04 1.64 1.05 1zoiA1 LEU 220 HD13 -0.11 -0.02 -0.39 -0.04 0.93 0.37 1zoiA1 LEU 220 HD23 -0.22 0.05 -0.08 -0.04 0.89 0.59 1zoiA1 VAL 221 H -0.11 0.92 0.38 -0.55 8.24 8.89 1zoiA1 VAL 221 HA -0.02 0.15 1.06 -0.75 4.13 4.56 1zoiA1 VAL 221 HB -0.02 -0.02 0.16 -0.04 2.12 2.20 1zoiA1 VAL 221 HG13 0.04 -0.00 -0.06 -0.04 0.97 0.91 1zoiA1 VAL 221 HG23 -0.04 0.01 -0.22 -0.04 0.95 0.67 1zoiA1 MET 222 H 0.04 0.59 0.33 -0.55 8.47 8.88 1zoiA1 MET 222 HA 0.21 0.30 0.98 -0.75 4.52 5.25 1zoiA1 MET 222 HB2 0.07 -0.07 0.16 -0.04 2.15 2.27 1zoiA1 MET 222 HB3 0.13 -0.05 -0.02 -0.04 2.03 2.04 1zoiA1 MET 222 HG2 0.28 0.04 -0.08 -0.04 2.63 2.83 1zoiA1 MET 222 HG3 0.04 0.02 -0.21 -0.04 2.56 2.38 1zoiA1 MET 222 HE3 -0.10 -0.03 -0.10 -0.04 2.10 1.83 1zoiA1 HIS 223 H 0.37 0.63 0.35 -0.55 8.41 9.21 1zoiA1 HIS 223 HA 0.16 -0.01 0.80 -0.75 4.63 4.82 1zoiA1 HIS 223 HB2 0.13 0.02 -0.34 -0.04 3.26 3.03 1zoiA1 HIS 223 HB3 0.42 -0.02 -0.03 -0.04 3.20 3.53 1zoiA1 HIS 223 HD2 0.27 0.28 0.10 -0.04 6.97 7.58 1zoiA1 HIS 223 HE1 0.04 0.25 -0.17 -0.04 7.75 7.83 1zoiA1 GLY 224 H 0.10 0.16 0.18 -0.55 8.43 8.33 1zoiA1 GLY 224 HA2 0.14 0.15 0.86 -0.51 4.01 4.65 1zoiA1 GLY 224 HA3 0.16 0.15 0.31 -0.51 4.01 4.13 1zoiA1 ASP 225 H -0.13 0.35 0.23 -0.55 8.40 8.30 1zoiA1 ASP 225 HA -0.42 0.12 0.65 -0.75 4.63 4.23 1zoiA1 ASP 225 HB2 -0.43 0.04 0.19 -0.04 2.71 2.48 1zoiA1 ASP 225 HB3 -0.89 0.03 0.06 -0.04 2.70 1.86 1zoiA1 ASP 226 H 0.04 0.32 -0.44 -0.55 8.40 7.77 1zoiA1 ASP 226 HA 0.02 0.22 0.79 -0.75 4.63 4.90 1zoiA1 ASP 226 HB2 0.02 -0.13 -0.11 -0.04 2.71 2.45 1zoiA1 ASP 226 HB3 0.05 0.16 -0.29 -0.04 2.70 2.58 1zoiA1 ASP 227 H 0.11 0.22 -0.24 -0.55 8.40 7.94 1zoiA1 ASP 227 HA 0.04 -0.09 0.49 -0.75 4.63 4.31 1zoiA1 ASP 227 HB2 0.20 0.13 0.13 -0.04 2.71 3.14 1zoiA1 ASP 227 HB3 0.24 0.11 0.15 -0.04 2.70 3.16 1zoiA1 GLN 228 H -0.03 0.16 0.25 -0.55 8.47 8.31 1zoiA1 GLN 228 HA 0.01 0.18 0.49 -0.75 4.36 4.29 1zoiA1 GLN 228 HB2 -0.04 0.03 0.10 -0.04 2.15 2.20 1zoiA1 GLN 228 HB3 0.00 -0.00 0.14 -0.04 2.02 2.11 1zoiA1 GLN 228 HG2 0.01 0.01 -0.04 -0.04 2.40 2.35 1zoiA1 GLN 228 HG3 0.00 0.17 0.10 -0.04 2.39 2.62 1zoiA1 GLN 228 HE21 0.01 -0.07 0.00 -0.04 6.97 6.88 1zoiA1 GLN 228 HE22 0.01 0.07 0.09 -0.04 7.69 7.82 1zoiA1 ILE 229 H -0.17 -0.09 -0.27 -0.55 8.25 7.17 1zoiA1 ILE 229 HA -0.09 0.23 0.81 -0.75 4.18 4.38 1zoiA1 ILE 229 HB -1.33 -0.03 0.06 -0.04 1.89 0.55 1zoiA1 ILE 229 HG12 -0.32 -0.11 -0.07 -0.04 1.49 0.95 1zoiA1 ILE 229 HG13 -0.55 -0.00 -0.01 -0.04 1.21 0.60 1zoiA1 ILE 229 HG23 -0.30 0.01 -0.05 -0.04 0.93 0.56 1zoiA1 ILE 229 HD13 -0.08 0.03 -0.25 -0.04 0.88 0.54 1zoiA1 VAL 230 H -0.15 -0.02 -0.12 -0.55 8.24 7.40 1zoiA1 VAL 230 HA 0.06 0.27 0.82 -0.75 4.13 4.53 1zoiA1 VAL 230 HB 0.14 -0.09 0.06 -0.04 2.12 2.18 1zoiA1 VAL 230 HG13 0.16 0.05 -0.32 -0.04 0.97 0.83 1zoiA1 VAL 230 HG23 -0.18 -0.02 -0.19 -0.04 0.95 0.52 1zoiA1 PRO 231 HA 0.10 0.05 0.39 -0.51 4.44 4.47 1zoiA1 PRO 231 HB2 0.05 0.00 0.04 -0.04 2.28 2.33 1zoiA1 PRO 231 HB3 0.05 0.02 0.03 -0.04 2.02 2.08 1zoiA1 PRO 231 HG2 0.08 0.08 0.01 -0.04 2.03 2.16 1zoiA1 PRO 231 HG3 0.06 0.06 -0.04 -0.04 2.03 2.07 1zoiA1 PRO 231 HD2 0.12 0.14 0.09 -0.04 3.68 3.99 1zoiA1 PRO 231 HD3 0.10 0.26 -0.17 -0.04 3.65 3.80 1zoiA1 TYR 232 H 0.19 0.19 0.21 -0.55 8.29 8.32 1zoiA1 TYR 232 HA -0.60 0.04 0.43 -0.75 4.56 3.68 1zoiA1 TYR 232 HB2 0.06 0.17 0.19 -0.04 3.06 3.45 1zoiA1 TYR 232 HB3 -0.02 -0.01 0.19 -0.04 2.98 3.10 1zoiA1 TYR 232 HD2 0.01 -0.00 -0.16 -0.04 7.15 6.95 1zoiA1 TYR 232 HE2 0.01 0.05 -0.09 -0.04 6.85 6.78 1zoiA1 GLU 233 H 0.08 0.13 -0.08 -0.55 8.60 8.18 1zoiA1 GLU 233 HA -0.27 0.05 0.37 -0.75 4.29 3.69 1zoiA1 GLU 233 HB2 0.02 0.03 0.02 -0.04 2.09 2.12 1zoiA1 GLU 233 HB3 -0.02 0.07 -0.00 -0.04 1.99 1.99 1zoiA1 GLU 233 HG2 0.19 -0.06 0.05 -0.04 2.34 2.48 1zoiA1 GLU 233 HG3 0.07 0.05 0.02 -0.04 2.34 2.44 1zoiA1 ASN 234 H -0.06 0.16 -0.40 -0.55 8.53 7.69 1zoiA1 ASN 234 HA -0.05 0.16 0.76 -0.75 4.76 4.87 1zoiA1 ASN 234 HB2 0.00 0.01 -0.05 -0.04 2.88 2.79 1zoiA1 ASN 234 HB3 0.01 0.04 -0.03 -0.04 2.79 2.77 1zoiA1 ASN 234 HD21 0.04 0.04 -0.01 -0.04 7.03 7.06 1zoiA1 ASN 234 HD22 0.05 -0.01 0.05 -0.04 7.74 7.79 1zoiA1 SER 235 H -0.21 0.17 -0.43 -0.55 8.46 7.44 1zoiA1 SER 235 HA -0.04 0.29 0.94 -0.75 4.49 4.93 1zoiA1 SER 235 HB2 0.04 0.30 -0.02 -0.04 3.95 4.23 1zoiA1 SER 235 HB3 0.01 -0.01 -0.24 -0.04 3.93 3.66 1zoiA1 GLY 236 H -0.50 0.17 0.10 -0.55 8.43 7.66 1zoiA1 GLY 236 HA2 -0.03 0.05 0.27 -0.51 4.01 3.79 1zoiA1 GLY 236 HA3 -0.17 0.01 0.25 -0.51 4.01 3.59 1zoiA1 VAL 237 H -0.49 0.33 -0.16 -0.55 8.24 7.37 1zoiA1 VAL 237 HA -0.22 0.02 0.33 -0.75 4.13 3.51 1zoiA1 VAL 237 HB -0.29 0.15 0.06 -0.04 2.12 2.01 1zoiA1 VAL 237 HG13 -0.12 0.00 -0.12 -0.04 0.97 0.68 1zoiA1 VAL 237 HG23 -0.74 -0.00 -0.06 -0.04 0.95 0.11 1zoiA1 LEU 238 H -0.15 0.16 -0.35 -0.55 8.37 7.49 1zoiA1 LEU 238 HA -0.06 0.06 0.44 -0.75 4.35 4.03 1zoiA1 LEU 238 HB2 -0.05 0.15 -0.05 -0.04 1.64 1.65 1zoiA1 LEU 238 HB3 -0.03 -0.05 -0.02 -0.04 1.64 1.50 1zoiA1 LEU 238 HG -0.09 0.09 -0.02 -0.04 1.64 1.58 1zoiA1 LEU 238 HD13 -0.03 0.03 -0.00 -0.04 0.93 0.89 1zoiA1 LEU 238 HD23 -0.05 -0.02 -0.06 -0.04 0.89 0.72 1zoiA1 SER 239 H -0.07 0.74 -0.14 -0.55 8.46 8.45 1zoiA1 SER 239 HA -0.02 -0.03 0.26 -0.75 4.49 3.96 1zoiA1 SER 239 HB2 -0.03 0.02 -0.06 -0.04 3.95 3.83 1zoiA1 SER 239 HB3 -0.03 -0.05 -0.19 -0.04 3.93 3.62 1zoiA1 ALA 240 H -0.06 0.54 -0.26 -0.55 8.40 8.08 1zoiA1 ALA 240 HA -0.03 -0.01 0.20 -0.75 4.34 3.75 1zoiA1 ALA 240 HB3 -0.04 0.00 -0.09 -0.04 1.41 1.24 1zoiA1 LYS 241 H -0.04 0.22 -0.41 -0.55 8.42 7.63 1zoiA1 LYS 241 HA -0.02 0.11 0.45 -0.75 4.32 4.11 1zoiA1 LYS 241 HB2 -0.03 0.07 0.09 -0.04 1.87 1.95 1zoiA1 LYS 241 HB3 -0.02 -0.05 -0.01 -0.04 1.79 1.67 1zoiA1 LYS 241 HG2 -0.02 -0.03 -0.01 -0.04 1.46 1.36 1zoiA1 LYS 241 HG3 -0.04 0.16 0.06 -0.04 1.46 1.59 1zoiA1 LYS 241 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.57 1zoiA1 LYS 241 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.57 1zoiA1 LYS 241 HE2 -0.03 -0.06 -0.03 -0.04 2.99 2.83 1zoiA1 LYS 241 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1zoiA1 LEU 242 H -0.02 0.32 -0.19 -0.55 8.37 7.94 1zoiA1 LEU 242 HA -0.01 0.01 0.41 -0.75 4.35 4.01 1zoiA1 LEU 242 HB2 -0.00 0.06 0.06 -0.04 1.64 1.71 1zoiA1 LEU 242 HB3 0.00 -0.07 -0.09 -0.04 1.64 1.43 1zoiA1 LEU 242 HG -0.01 0.10 -0.01 -0.04 1.64 1.68 1zoiA1 LEU 242 HD13 0.01 -0.05 -0.08 -0.04 0.93 0.77 1zoiA1 LEU 242 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 1zoiA1 LEU 243 H -0.01 0.31 -0.30 -0.55 8.37 7.82 1zoiA1 LEU 243 HA -0.00 0.29 0.47 -0.75 4.35 4.36 1zoiA1 LEU 243 HB2 -0.01 0.03 0.09 -0.04 1.64 1.71 1zoiA1 LEU 243 HB3 0.00 -0.03 -0.08 -0.04 1.64 1.49 1zoiA1 LEU 243 HG -0.01 -0.02 -0.05 -0.04 1.64 1.51 1zoiA1 LEU 243 HD13 -0.02 -0.05 -0.20 -0.04 0.93 0.62 1zoiA1 LEU 243 HD23 -0.00 0.07 -0.02 -0.04 0.89 0.90 1zoiA1 PRO 244 HA 0.00 0.03 0.41 -0.51 4.44 4.37 1zoiA1 PRO 244 HB2 0.00 -0.04 0.02 -0.04 2.28 2.22 1zoiA1 PRO 244 HB3 0.00 -0.04 0.13 -0.04 2.02 2.07 1zoiA1 PRO 244 HG2 0.01 0.11 0.17 -0.04 2.03 2.27 1zoiA1 PRO 244 HG3 0.00 -0.01 -0.09 -0.04 2.03 1.88 1zoiA1 PRO 244 HD2 0.00 0.20 0.30 -0.04 3.68 4.15 1zoiA1 PRO 244 HD3 0.00 0.17 0.27 -0.04 3.65 4.05 1zoiA1 ASN 245 H 0.01 0.20 -0.32 -0.55 8.53 7.88 1zoiA1 ASN 245 HA 0.02 0.18 0.89 -0.75 4.76 5.10 1zoiA1 ASN 245 HB2 0.03 0.23 -0.17 -0.04 2.88 2.93 1zoiA1 ASN 245 HB3 0.05 -0.14 0.13 -0.04 2.79 2.78 1zoiA1 ASN 245 HD21 0.01 -0.14 -0.03 -0.04 7.03 6.83 1zoiA1 ASN 245 HD22 0.01 0.28 0.02 -0.04 7.74 8.02 1zoiA1 GLY 246 H 0.01 0.54 -0.21 -0.55 8.43 8.22 1zoiA1 GLY 246 HA2 0.01 0.28 1.00 -0.51 4.01 4.79 1zoiA1 GLY 246 HA3 -0.01 -0.04 0.32 -0.51 4.01 3.78 1zoiA1 ALA 247 H -0.05 0.38 0.40 -0.55 8.40 8.58 1zoiA1 ALA 247 HA -0.01 0.15 0.80 -0.75 4.34 4.52 1zoiA1 ALA 247 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.36 1zoiA1 LEU 248 H -0.02 0.18 0.17 -0.55 8.37 8.15 1zoiA1 LEU 248 HA -0.02 0.25 0.98 -0.75 4.35 4.80 1zoiA1 LEU 248 HB2 -0.03 0.05 0.02 -0.04 1.64 1.64 1zoiA1 LEU 248 HB3 -0.01 -0.01 0.10 -0.04 1.64 1.67 1zoiA1 LEU 248 HG 0.05 -0.07 -0.39 -0.04 1.64 1.19 1zoiA1 LEU 248 HD13 0.01 0.08 -0.18 -0.04 0.93 0.80 1zoiA1 LEU 248 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.73 1zoiA1 LYS 249 H 0.03 0.84 0.38 -0.55 8.42 9.11 1zoiA1 LYS 249 HA -0.10 0.14 0.84 -0.75 4.32 4.45 1zoiA1 LYS 249 HB2 0.04 0.05 -0.00 -0.04 1.87 1.91 1zoiA1 LYS 249 HB3 0.02 -0.09 -0.01 -0.04 1.79 1.67 1zoiA1 LYS 249 HG2 -0.04 0.09 -0.16 -0.04 1.46 1.30 1zoiA1 LYS 249 HG3 0.02 -0.01 -0.10 -0.04 1.46 1.33 1zoiA1 LYS 249 HD2 -0.18 -0.06 -0.06 -0.04 1.69 1.36 1zoiA1 LYS 249 HD3 -0.15 0.02 0.07 -0.04 1.68 1.57 1zoiA1 LYS 249 HE2 -0.01 0.05 -0.03 -0.04 2.99 2.96 1zoiA1 LYS 249 HE3 0.03 0.00 -0.04 -0.04 2.99 2.94 1zoiA1 THR 250 H -0.16 0.21 0.10 -0.55 8.28 7.88 1zoiA1 THR 250 HA 0.08 0.28 0.95 -0.75 4.39 4.95 1zoiA1 THR 250 HB -0.09 0.02 0.10 -0.04 4.32 4.31 1zoiA1 THR 250 HG23 -0.17 -0.02 -0.17 -0.04 1.22 0.82 1zoiA1 TYR 251 H 0.06 0.53 0.26 -0.55 8.29 8.59 1zoiA1 TYR 251 HA -0.37 0.22 0.93 -0.75 4.56 4.58 1zoiA1 TYR 251 HB2 -0.18 -0.10 0.06 -0.04 3.06 2.80 1zoiA1 TYR 251 HB3 -1.31 0.04 0.00 -0.04 2.98 1.67 1zoiA1 TYR 251 HD2 -0.29 -0.01 -0.15 -0.04 7.15 6.65 1zoiA1 TYR 251 HE2 -0.01 0.02 -0.13 -0.04 6.85 6.69 1zoiA1 LYS 252 H -0.24 0.27 0.05 -0.55 8.42 7.95 1zoiA1 LYS 252 HA -0.13 -0.06 0.49 -0.75 4.32 3.87 1zoiA1 LYS 252 HB2 -0.10 0.04 0.13 -0.04 1.87 1.91 1zoiA1 LYS 252 HB3 -0.07 0.05 0.03 -0.04 1.79 1.76 1zoiA1 LYS 252 HG2 -0.12 -0.01 0.01 -0.04 1.46 1.30 1zoiA1 LYS 252 HG3 -0.15 0.02 0.04 -0.04 1.46 1.33 1zoiA1 LYS 252 HD2 -0.08 0.04 0.01 -0.04 1.69 1.62 1zoiA1 LYS 252 HD3 -0.07 0.02 0.03 -0.04 1.68 1.61 1zoiA1 LYS 252 HE2 -0.04 0.02 0.00 -0.04 2.99 2.93 1zoiA1 LYS 252 HE3 -0.05 -0.01 -0.00 -0.04 2.99 2.89 1zoiA1 GLY 253 H -0.04 0.08 0.18 -0.55 8.43 8.10 1zoiA1 GLY 253 HA2 0.04 0.03 0.30 -0.51 4.01 3.88 1zoiA1 GLY 253 HA3 0.08 0.14 0.43 -0.51 4.01 4.15 1zoiA1 TYR 254 H 0.16 0.23 -0.49 -0.55 8.29 7.64 1zoiA1 TYR 254 HA -0.03 0.19 0.44 -0.75 4.56 4.40 1zoiA1 TYR 254 HB2 0.02 -0.00 0.10 -0.04 3.06 3.14 1zoiA1 TYR 254 HB3 -0.06 0.05 -0.02 -0.04 2.98 2.91 1zoiA1 TYR 254 HD2 -0.24 -0.02 -0.21 -0.04 7.15 6.65 1zoiA1 TYR 254 HE2 -0.25 0.01 -0.05 -0.04 6.85 6.51 1zoiA1 PRO 255 HA 0.02 0.22 0.42 -0.51 4.44 4.59 1zoiA1 PRO 255 HB2 -0.06 -0.02 -0.03 -0.04 2.28 2.13 1zoiA1 PRO 255 HB3 0.01 0.16 -0.20 -0.04 2.02 1.94 1zoiA1 PRO 255 HG2 0.01 -0.17 -0.28 -0.04 2.03 1.55 1zoiA1 PRO 255 HG3 0.03 0.24 -0.09 -0.04 2.03 2.17 1zoiA1 PRO 255 HD2 -0.09 0.01 0.11 -0.04 3.68 3.67 1zoiA1 PRO 255 HD3 0.04 0.30 0.12 -0.04 3.65 4.08 1zoiA1 HIS 256 H -0.08 0.25 0.25 -0.55 8.41 8.29 1zoiA1 HIS 256 HA -0.20 0.06 0.56 -0.75 4.63 4.30 1zoiA1 HIS 256 HB2 -0.32 -0.21 0.25 -0.04 3.26 2.94 1zoiA1 HIS 256 HB3 -0.83 0.21 0.27 -0.04 3.20 2.81 1zoiA1 HIS 256 HD2 -1.39 0.02 -0.03 -0.04 6.97 5.53 1zoiA1 HIS 256 HE1 -0.31 0.33 0.18 -0.04 7.75 7.90 1zoiA1 GLY 257 H -0.32 0.47 0.07 -0.55 8.43 8.10 1zoiA1 GLY 257 HA2 -0.16 0.14 0.59 -0.51 4.01 4.06 1zoiA1 GLY 257 HA3 -0.04 0.02 0.33 -0.51 4.01 3.81 1zoiA1 MET 258 H -0.08 0.42 -0.68 -0.55 8.47 7.59 1zoiA1 MET 258 HA 0.01 -0.01 0.27 -0.75 4.52 4.05 1zoiA1 MET 258 HB2 -0.03 -0.03 -0.05 -0.04 2.15 2.00 1zoiA1 MET 258 HB3 -0.01 0.06 -0.00 -0.04 2.03 2.04 1zoiA1 MET 258 HG2 -0.06 0.18 -0.01 -0.04 2.63 2.70 1zoiA1 MET 258 HG3 -0.08 -0.01 -0.13 -0.04 2.56 2.29 1zoiA1 MET 258 HE3 -0.09 -0.01 -0.18 -0.04 2.10 1.78 1zoiA1 PRO 259 HA -0.03 0.10 0.30 -0.51 4.44 4.30 1zoiA1 PRO 259 HB2 -0.09 0.04 -0.08 -0.04 2.28 2.11 1zoiA1 PRO 259 HB3 0.00 0.05 -0.02 -0.04 2.02 2.01 1zoiA1 PRO 259 HG2 -0.43 0.03 -0.08 -0.04 2.03 1.51 1zoiA1 PRO 259 HG3 -0.77 0.05 -0.03 -0.04 2.03 1.23 1zoiA1 PRO 259 HD2 -0.21 -0.00 -0.20 -0.04 3.68 3.22 1zoiA1 PRO 259 HD3 -0.14 0.14 -0.02 -0.04 3.65 3.59 1zoiA1 THR 260 H -0.03 0.36 -0.45 -0.55 8.28 7.61 1zoiA1 THR 260 HA -0.04 0.12 0.72 -0.75 4.39 4.43 1zoiA1 THR 260 HB 0.13 0.13 0.13 -0.04 4.32 4.67 1zoiA1 THR 260 HG23 -0.12 -0.01 -0.09 -0.04 1.22 0.96 1zoiA1 THR 261 H -0.01 0.35 0.07 -0.55 8.28 8.14 1zoiA1 THR 261 HA -0.16 0.14 0.62 -0.75 4.39 4.23 1zoiA1 THR 261 HB -0.25 0.05 0.11 -0.04 4.32 4.19 1zoiA1 THR 261 HG23 -0.10 0.01 0.01 -0.04 1.22 1.10 1zoiA1 HIS 262 H -0.06 0.44 -0.37 -0.55 8.41 7.88 1zoiA1 HIS 262 HA -0.10 0.15 0.68 -0.75 4.63 4.61 1zoiA1 HIS 262 HB2 -0.31 0.07 0.09 -0.04 3.26 3.07 1zoiA1 HIS 262 HB3 -0.09 -0.13 0.17 -0.04 3.20 3.11 1zoiA1 HIS 262 HD2 -0.09 -0.05 0.04 -0.04 6.97 6.83 1zoiA1 HIS 262 HE1 -0.34 0.06 -0.06 -0.04 7.75 7.36 1zoiA1 ALA 263 H -0.05 0.28 -0.27 -0.55 8.40 7.82 1zoiA1 ALA 263 HA -0.03 0.13 0.36 -0.75 4.34 4.05 1zoiA1 ALA 263 HB3 -0.03 0.04 0.05 -0.04 1.41 1.44 1zoiA1 ASP 264 H -0.01 0.12 -0.17 -0.55 8.40 7.79 1zoiA1 ASP 264 HA -0.07 0.10 0.35 -0.75 4.63 4.26 1zoiA1 ASP 264 HB2 0.04 -0.04 0.04 -0.04 2.71 2.71 1zoiA1 ASP 264 HB3 0.04 0.07 -0.05 -0.04 2.70 2.71 1zoiA1 VAL 265 H 0.08 0.11 -0.27 -0.55 8.24 7.60 1zoiA1 VAL 265 HA 0.08 0.10 0.42 -0.75 4.13 3.98 1zoiA1 VAL 265 HB 0.22 0.07 0.08 -0.04 2.12 2.45 1zoiA1 VAL 265 HG13 0.25 0.01 -0.16 -0.04 0.97 1.02 1zoiA1 VAL 265 HG23 0.19 -0.00 -0.01 -0.04 0.95 1.09 1zoiA1 ILE 266 H 0.02 0.55 -0.05 -0.55 8.25 8.22 1zoiA1 ILE 266 HA -0.03 0.02 0.34 -0.75 4.18 3.76 1zoiA1 ILE 266 HB -0.02 0.08 0.03 -0.04 1.89 1.94 1zoiA1 ILE 266 HG12 -0.02 0.22 -0.05 -0.04 1.49 1.60 1zoiA1 ILE 266 HG13 -0.08 -0.12 -0.44 -0.04 1.21 0.53 1zoiA1 ILE 266 HG23 0.04 -0.02 -0.19 -0.04 0.93 0.72 1zoiA1 ILE 266 HD13 -0.46 -0.02 -0.15 -0.04 0.88 0.21 1zoiA1 ASN 267 H -0.17 0.73 -0.15 -0.55 8.53 8.39 1zoiA1 ASN 267 HA -0.18 0.01 0.40 -0.75 4.76 4.24 1zoiA1 ASN 267 HB2 -0.79 0.10 0.10 -0.04 2.88 2.26 1zoiA1 ASN 267 HB3 -2.70 -0.01 -0.07 -0.04 2.79 -0.02 1zoiA1 ASN 267 HD21 -0.09 -0.06 -0.21 -0.04 7.03 6.64 1zoiA1 ASN 267 HD22 -0.37 -0.03 -0.14 -0.04 7.74 7.16 1zoiA1 ALA 268 H -0.18 0.47 -0.17 -0.55 8.40 7.97 1zoiA1 ALA 268 HA 0.03 0.04 0.39 -0.75 4.34 4.05 1zoiA1 ALA 268 HB3 0.04 0.02 0.10 -0.04 1.41 1.54 1zoiA1 ASP 269 H 0.07 0.54 -0.17 -0.55 8.40 8.29 1zoiA1 ASP 269 HA 0.13 0.04 0.43 -0.75 4.63 4.48 1zoiA1 ASP 269 HB2 0.18 0.06 0.07 -0.04 2.71 2.97 1zoiA1 ASP 269 HB3 0.18 -0.03 -0.04 -0.04 2.70 2.77 1zoiA1 LEU 270 H 0.13 0.53 -0.23 -0.55 8.37 8.25 1zoiA1 LEU 270 HA 0.21 -0.00 0.38 -0.75 4.35 4.18 1zoiA1 LEU 270 HB2 0.36 0.12 0.16 -0.04 1.64 2.23 1zoiA1 LEU 270 HB3 0.28 -0.03 -0.08 -0.04 1.64 1.77 1zoiA1 LEU 270 HG 0.14 0.10 -0.00 -0.04 1.64 1.84 1zoiA1 LEU 270 HD13 0.28 -0.04 -0.14 -0.04 0.93 1.00 1zoiA1 LEU 270 HD23 0.09 -0.02 -0.08 -0.04 0.89 0.84 1zoiA1 LEU 271 H 0.24 0.60 -0.17 -0.55 8.37 8.49 1zoiA1 LEU 271 HA 0.39 0.03 0.34 -0.75 4.35 4.35 1zoiA1 LEU 271 HB2 0.24 0.00 0.06 -0.04 1.64 1.90 1zoiA1 LEU 271 HB3 0.16 0.08 0.13 -0.04 1.64 1.97 1zoiA1 LEU 271 HG 0.16 0.00 -0.24 -0.04 1.64 1.53 1zoiA1 LEU 271 HD13 0.30 -0.00 -0.01 -0.04 0.93 1.18 1zoiA1 LEU 271 HD23 -0.15 -0.01 -0.05 -0.04 0.89 0.64 1zoiA1 ALA 272 H 0.16 0.53 -0.15 -0.55 8.40 8.40 1zoiA1 ALA 272 HA 0.11 0.02 0.30 -0.75 4.34 4.03 1zoiA1 ALA 272 HB3 0.12 0.00 0.06 -0.04 1.41 1.55 1zoiA1 PHE 273 H 0.27 0.47 -0.26 -0.55 8.34 8.28 1zoiA1 PHE 273 HA 0.05 0.02 0.39 -0.75 4.62 4.33 1zoiA1 PHE 273 HB2 0.05 -0.05 0.05 -0.04 3.15 3.16 1zoiA1 PHE 273 HB3 0.05 0.08 0.12 -0.04 3.06 3.27 1zoiA1 PHE 273 HD2 0.01 -0.02 -0.10 -0.04 7.28 7.14 1zoiA1 PHE 273 HE2 -0.00 0.02 -0.18 -0.04 7.38 7.18 1zoiA1 PHE 273 HZ 0.00 0.09 -0.44 -0.04 7.32 6.93 1zoiA1 ILE 274 H 0.13 0.61 -0.10 -0.55 8.25 8.35 1zoiA1 ILE 274 HA -0.33 0.00 0.33 -0.75 4.18 3.43 1zoiA1 ILE 274 HB 0.04 0.07 0.09 -0.04 1.89 2.05 1zoiA1 ILE 274 HG12 -0.08 -0.06 -0.06 -0.04 1.49 1.25 1zoiA1 ILE 274 HG13 0.09 0.15 0.03 -0.04 1.21 1.44 1zoiA1 ILE 274 HG23 -0.08 -0.01 -0.16 -0.04 0.93 0.63 1zoiA1 ILE 274 HD13 -0.42 -0.04 -0.15 -0.04 0.88 0.23 1zoiA1 ARG 275 H 0.05 0.50 -0.29 -0.55 8.46 8.17 1zoiA1 ARG 275 HA 0.03 0.13 0.68 -0.75 4.34 4.42 1zoiA1 ARG 275 HB2 0.07 -0.07 0.13 -0.04 1.90 2.00 1zoiA1 ARG 275 HB3 0.15 -0.03 0.03 -0.04 1.80 1.90 1zoiA1 ARG 275 HG2 0.11 0.29 0.01 -0.04 1.67 2.04 1zoiA1 ARG 275 HG3 0.06 0.03 -0.21 -0.04 1.67 1.51 1zoiA1 ARG 275 HD2 0.08 -0.04 -0.03 -0.04 3.22 3.20 1zoiA1 ARG 275 HD3 0.13 -0.02 -0.06 -0.04 3.22 3.23 1zoiA1 SER 276 H -0.11 0.38 -0.59 -0.55 8.46 7.59 1zoiA1 SER 276 HA -0.00 0.01 0.26 -0.75 4.49 4.00 1zoiA1 SER 276 HB2 0.01 -0.13 0.06 -0.04 3.95 3.85 1zoiA1 SER 276 HB3 0.00 0.12 0.13 -0.04 3.93 4.15