============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 6 0.840 18.149 78.309 -0.282 -99.200 -91.000 TRP 7 1.040 23.097 77.720 -1.513 -99.200 -91.000 TRP6 7 1.020 25.111 78.275 -2.609 -99.200 -91.000 TYR 22 0.840 -2.936 79.548 -0.767 -99.200 -91.000 TYR 27 0.840 8.478 83.761 -6.770 -99.200 -91.000 HIS 30 0.900 19.125 88.016 -7.677 -99.200 -91.000 TYR 32 0.840 23.417 83.378 -5.720 -99.200 -91.000 TRP 40 1.040 26.540 83.487 -1.191 -99.200 -91.000 TRP6 40 1.020 25.100 85.297 -0.721 -99.200 -91.000 PHE 45 1.000 30.179 90.382 3.211 -99.200 -91.000 PHE 51 1.000 21.857 91.119 11.503 -99.200 -91.000 TYR 56 0.840 19.820 87.349 -2.066 -99.200 -91.000 TYR 57 0.840 10.572 88.808 -0.617 -99.200 -91.000 TYR 73 0.840 7.973 91.657 4.091 -99.200 -91.000 HIS 78 0.900 -0.541 88.210 0.041 -99.200 -91.000 TYR 103 0.840 15.728 74.586 11.233 -99.200 -91.000 TYR 110 0.840 24.216 69.534 4.616 -99.200 -91.000 PHE 114 1.000 21.418 59.838 6.149 -99.200 -91.000 PHE 121 1.000 14.388 62.754 11.535 -99.200 -91.000 PHE 132 1.000 3.233 68.931 12.809 -99.200 -91.000 HIS 138 0.900 -14.264 66.027 12.858 -99.200 -91.000 TYR 141 0.840 -6.186 73.535 3.916 -99.200 -91.000 HIS 146 0.900 -10.067 80.430 5.136 -99.200 -91.000 HIS 149 0.900 3.942 81.098 8.414 -99.200 -91.000 PHE 152 1.000 1.464 76.683 1.052 -99.200 -91.000 TYR 155 0.840 3.963 69.527 -0.513 -99.200 -91.000 TYR 163 0.840 12.515 62.302 -2.437 -99.200 -91.000 PHE 172 1.000 1.865 58.726 11.989 -99.200 -91.000 PHE 178 1.000 -1.080 69.450 5.437 -99.200 -91.000 TYR 191 0.840 6.620 76.167 -7.602 -99.200 -91.000 TYR 197 0.840 8.804 70.343 -7.740 -99.200 -91.000 TRP 200 1.040 18.085 65.350 -5.753 -99.200 -91.000 TRP6 200 1.020 17.172 63.944 -4.089 -99.200 -91.000 TRP 205 1.040 23.501 70.861 -5.958 -99.200 -91.000 TRP6 205 1.020 23.552 73.165 -5.447 -99.200 -91.000 PHE 209 1.000 17.610 62.462 3.143 -99.200 -91.000 HIS 214 0.900 20.702 64.057 -12.247 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ua5A1 SER 1 HA 0.02 0.00 0.19 -0.75 4.49 3.95 1ua5A1 SER 1 HB2 0.01 -0.04 0.00 -0.04 3.95 3.89 1ua5A1 SER 1 HB3 0.00 -0.06 0.03 -0.04 3.93 3.87 1ua5A1 PRO 2 HA -0.16 0.24 0.52 -0.51 4.44 4.53 1ua5A1 PRO 2 HB2 -0.53 -0.05 -0.08 -0.04 2.28 1.58 1ua5A1 PRO 2 HB3 -0.19 -0.04 0.09 -0.04 2.02 1.83 1ua5A1 PRO 2 HG2 0.12 0.10 0.14 -0.04 2.03 2.35 1ua5A1 PRO 2 HG3 0.15 0.00 0.08 -0.04 2.03 2.21 1ua5A1 PRO 2 HD2 0.06 0.11 0.07 -0.04 3.68 3.88 1ua5A1 PRO 2 HD3 0.04 0.10 0.16 -0.04 3.65 3.90 1ua5A1 ILE 3 H -0.35 0.29 0.34 -0.55 8.25 7.99 1ua5A1 ILE 3 HA -0.12 0.43 0.98 -0.75 4.18 4.71 1ua5A1 ILE 3 HB -0.16 -0.10 0.15 -0.04 1.89 1.74 1ua5A1 ILE 3 HG12 -0.13 0.04 -0.15 -0.04 1.49 1.21 1ua5A1 ILE 3 HG13 -0.11 0.10 -0.09 -0.04 1.21 1.07 1ua5A1 ILE 3 HG23 -0.71 -0.02 -0.27 -0.04 0.93 -0.11 1ua5A1 ILE 3 HD13 -0.07 -0.02 -0.04 -0.04 0.88 0.71 1ua5A1 LEU 4 H 0.00 0.58 0.29 -0.55 8.37 8.69 1ua5A1 LEU 4 HA -0.02 0.25 1.06 -0.75 4.35 4.89 1ua5A1 LEU 4 HB2 0.11 0.00 -0.03 -0.04 1.64 1.68 1ua5A1 LEU 4 HB3 0.11 0.01 0.13 -0.04 1.64 1.85 1ua5A1 LEU 4 HG -0.04 0.01 -0.22 -0.04 1.64 1.34 1ua5A1 LEU 4 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.80 1ua5A1 LEU 4 HD23 -0.09 0.00 -0.13 -0.04 0.89 0.64 1ua5A1 GLY 5 H -0.55 0.68 0.32 -0.55 8.43 8.33 1ua5A1 GLY 5 HA2 -0.27 0.31 1.03 -0.51 4.01 4.57 1ua5A1 GLY 5 HA3 -1.44 -0.04 0.39 -0.51 4.01 2.41 1ua5A1 TYR 6 H -0.07 0.76 0.41 -0.55 8.29 8.84 1ua5A1 TYR 6 HA -0.41 -0.08 0.42 -0.75 4.56 3.74 1ua5A1 TYR 6 HB2 -0.15 0.05 -0.21 -0.04 3.06 2.71 1ua5A1 TYR 6 HB3 -0.06 0.19 -0.06 -0.04 2.98 3.02 1ua5A1 TYR 6 HD2 -0.11 0.15 0.03 -0.04 7.15 7.18 1ua5A1 TYR 6 HE2 0.01 0.13 -0.27 -0.04 6.85 6.68 1ua5A1 TRP 7 H -1.27 0.05 0.11 -0.55 7.97 6.31 1ua5A1 TRP 7 HA 0.05 0.14 0.70 -0.75 4.62 4.76 1ua5A1 TRP 7 HB2 -0.72 -0.02 -0.05 -0.04 3.23 2.39 1ua5A1 TRP 7 HB3 -0.16 0.07 -0.02 -0.04 3.23 3.09 1ua5A1 TRP 7 HD1 -0.82 -0.01 0.00 -0.04 7.22 6.35 1ua5A1 TRP 7 HE1 -0.25 0.02 0.00 -0.04 10.20 9.94 1ua5A1 TRP 7 HE3 0.33 0.29 -0.08 -0.04 7.59 8.09 1ua5A1 TRP 7 HZ2 -0.06 0.02 -0.02 -0.04 7.44 7.34 1ua5A1 TRP 7 HZ3 0.12 -0.05 -0.22 -0.04 7.13 6.94 1ua5A1 TRP 7 HH2 0.11 -0.05 -0.00 -0.04 7.19 7.21 1ua5A1 LYS 8 H 0.56 0.48 0.04 -0.55 8.42 8.94 1ua5A1 LYS 8 HA 0.16 0.17 0.51 -0.75 4.32 4.40 1ua5A1 LYS 8 HB2 0.21 -0.06 -0.14 -0.04 1.87 1.85 1ua5A1 LYS 8 HB3 0.45 -0.10 0.10 -0.04 1.79 2.20 1ua5A1 LYS 8 HG2 0.22 0.01 0.09 -0.04 1.46 1.74 1ua5A1 LYS 8 HG3 0.13 0.09 -0.04 -0.04 1.46 1.60 1ua5A1 LYS 8 HD2 0.10 0.03 -0.04 -0.04 1.69 1.73 1ua5A1 LYS 8 HD3 0.13 -0.11 -0.02 -0.04 1.68 1.64 1ua5A1 LYS 8 HE2 0.11 -0.03 0.03 -0.04 2.99 3.06 1ua5A1 LYS 8 HE3 0.08 0.10 -0.01 -0.04 2.99 3.11 1ua5A1 ILE 9 H 0.06 0.63 -0.35 -0.55 8.25 8.04 1ua5A1 ILE 9 HA -0.27 0.26 0.45 -0.75 4.18 3.87 1ua5A1 ILE 9 HB -0.58 0.20 -0.21 -0.04 1.89 1.26 1ua5A1 ILE 9 HG12 -0.13 -0.02 -0.37 -0.04 1.49 0.93 1ua5A1 ILE 9 HG13 -0.00 0.00 -0.86 -0.04 1.21 0.31 1ua5A1 ILE 9 HG23 -1.30 -0.05 -0.37 -0.04 0.93 -0.84 1ua5A1 ILE 9 HD13 -0.36 -0.06 -0.35 -0.04 0.88 0.08 1ua5A1 LYS 10 H -0.23 0.68 0.08 -0.55 8.42 8.39 1ua5A1 LYS 10 HA 0.02 0.07 0.57 -0.75 4.32 4.22 1ua5A1 LYS 10 HB2 -0.16 -0.00 0.28 -0.04 1.87 1.95 1ua5A1 LYS 10 HB3 -0.02 -0.07 0.07 -0.04 1.79 1.73 1ua5A1 LYS 10 HG2 0.02 -0.06 -0.00 -0.04 1.46 1.38 1ua5A1 LYS 10 HG3 -0.11 0.10 -0.17 -0.04 1.46 1.23 1ua5A1 LYS 10 HD2 -0.12 0.03 -0.16 -0.04 1.69 1.40 1ua5A1 LYS 10 HD3 0.01 -0.12 -0.00 -0.04 1.68 1.53 1ua5A1 LYS 10 HE2 0.22 -0.12 -0.03 -0.04 2.99 3.02 1ua5A1 LYS 10 HE3 -0.11 0.18 0.05 -0.04 2.99 3.07 1ua5A1 GLY 11 H -0.10 0.51 0.14 -0.55 8.43 8.43 1ua5A1 GLY 11 HA2 0.01 0.15 0.39 -0.51 4.01 4.04 1ua5A1 GLY 11 HA3 0.18 -0.11 0.18 -0.51 4.01 3.75 1ua5A1 LEU 12 H 0.16 0.11 0.18 -0.55 8.37 8.28 1ua5A1 LEU 12 HA 0.00 0.09 0.35 -0.75 4.35 4.04 1ua5A1 LEU 12 HB2 -0.13 0.04 0.18 -0.04 1.64 1.69 1ua5A1 LEU 12 HB3 -0.05 -0.07 0.11 -0.04 1.64 1.59 1ua5A1 LEU 12 HG 0.16 -0.02 0.10 -0.04 1.64 1.83 1ua5A1 LEU 12 HD13 0.13 0.00 0.12 -0.04 0.93 1.15 1ua5A1 LEU 12 HD23 0.23 -0.00 0.04 -0.04 0.89 1.12 1ua5A1 VAL 13 H -0.41 0.35 -0.13 -0.55 8.24 7.51 1ua5A1 VAL 13 HA -0.25 0.08 0.53 -0.75 4.13 3.74 1ua5A1 VAL 13 HB -1.16 -0.08 0.05 -0.04 2.12 0.88 1ua5A1 VAL 13 HG13 -0.14 0.07 -0.15 -0.04 0.97 0.71 1ua5A1 VAL 13 HG23 -0.25 -0.02 -0.01 -0.04 0.95 0.63 1ua5A1 GLN 14 H -0.06 0.35 -0.26 -0.55 8.47 7.95 1ua5A1 GLN 14 HA 0.03 0.06 0.26 -0.75 4.36 3.96 1ua5A1 GLN 14 HB2 0.04 0.04 0.06 -0.04 2.15 2.24 1ua5A1 GLN 14 HB3 0.05 0.05 0.00 -0.04 2.02 2.07 1ua5A1 GLN 14 HG2 0.16 0.04 -0.04 -0.04 2.40 2.51 1ua5A1 GLN 14 HG3 0.18 -0.07 -0.20 -0.04 2.39 2.26 1ua5A1 GLN 14 HE21 0.45 -0.01 -0.05 -0.04 6.97 7.32 1ua5A1 GLN 14 HE22 0.45 -0.01 -0.07 -0.04 7.69 8.03 1ua5A1 PRO 15 HA 0.07 0.09 0.42 -0.51 4.44 4.51 1ua5A1 PRO 15 HB2 0.02 0.02 -0.13 -0.04 2.28 2.15 1ua5A1 PRO 15 HB3 0.11 -0.06 -0.30 -0.04 2.02 1.73 1ua5A1 PRO 15 HG2 0.01 0.05 0.00 -0.04 2.03 2.05 1ua5A1 PRO 15 HG3 0.07 0.08 0.02 -0.04 2.03 2.16 1ua5A1 PRO 15 HD2 -0.04 0.18 -0.26 -0.04 3.68 3.52 1ua5A1 PRO 15 HD3 0.01 0.16 -0.00 -0.04 3.65 3.78 1ua5A1 THR 16 H -0.09 0.28 -0.37 -0.55 8.28 7.55 1ua5A1 THR 16 HA -0.15 0.02 0.54 -0.75 4.39 4.05 1ua5A1 THR 16 HB -0.16 0.23 0.09 -0.04 4.32 4.44 1ua5A1 THR 16 HG23 -0.23 -0.00 -0.18 -0.04 1.22 0.77 1ua5A1 ARG 17 H -0.13 0.47 -0.06 -0.55 8.46 8.18 1ua5A1 ARG 17 HA -0.31 0.05 0.41 -0.75 4.34 3.73 1ua5A1 ARG 17 HB2 -0.02 0.18 0.17 -0.04 1.90 2.18 1ua5A1 ARG 17 HB3 -0.09 0.00 -0.08 -0.04 1.80 1.59 1ua5A1 ARG 17 HG2 0.06 -0.01 -0.04 -0.04 1.67 1.65 1ua5A1 ARG 17 HG3 -0.04 -0.00 -0.03 -0.04 1.67 1.55 1ua5A1 ARG 17 HD2 0.13 -0.01 -0.04 -0.04 3.22 3.25 1ua5A1 ARG 17 HD3 0.27 0.04 -0.06 -0.04 3.22 3.42 1ua5A1 LEU 18 H -0.21 0.43 -0.22 -0.55 8.37 7.82 1ua5A1 LEU 18 HA -0.49 0.07 0.28 -0.75 4.35 3.45 1ua5A1 LEU 18 HB2 -0.25 0.06 0.13 -0.04 1.64 1.54 1ua5A1 LEU 18 HB3 -0.90 -0.05 -0.07 -0.04 1.64 0.57 1ua5A1 LEU 18 HG -0.19 -0.00 -0.02 -0.04 1.64 1.38 1ua5A1 LEU 18 HD13 0.09 0.04 -0.07 -0.04 0.93 0.94 1ua5A1 LEU 18 HD23 0.20 -0.00 -0.08 -0.04 0.89 0.96 1ua5A1 LEU 19 H -0.43 0.38 -0.27 -0.55 8.37 7.50 1ua5A1 LEU 19 HA -0.58 0.01 0.47 -0.75 4.35 3.50 1ua5A1 LEU 19 HB2 0.02 -0.02 0.10 -0.04 1.64 1.70 1ua5A1 LEU 19 HB3 -0.17 0.09 0.12 -0.04 1.64 1.65 1ua5A1 LEU 19 HG -0.11 0.05 -0.31 -0.04 1.64 1.23 1ua5A1 LEU 19 HD13 0.25 -0.02 -0.08 -0.04 0.93 1.03 1ua5A1 LEU 19 HD23 -0.07 -0.03 -0.07 -0.04 0.89 0.68 1ua5A1 LEU 20 H -0.33 0.62 -0.16 -0.55 8.37 7.95 1ua5A1 LEU 20 HA -0.23 0.00 0.42 -0.75 4.35 3.78 1ua5A1 LEU 20 HB2 -0.55 0.12 0.13 -0.04 1.64 1.29 1ua5A1 LEU 20 HB3 -0.50 0.07 -0.11 -0.04 1.64 1.06 1ua5A1 LEU 20 HG -0.34 -0.02 -0.03 -0.04 1.64 1.21 1ua5A1 LEU 20 HD13 -0.76 -0.02 -0.17 -0.04 0.93 -0.05 1ua5A1 LEU 20 HD23 -0.16 0.00 -0.10 -0.04 0.89 0.59 1ua5A1 GLU 21 H -0.33 0.51 -0.26 -0.55 8.60 7.97 1ua5A1 GLU 21 HA -0.07 0.07 0.45 -0.75 4.29 3.99 1ua5A1 GLU 21 HB2 -0.41 0.10 0.07 -0.04 2.09 1.81 1ua5A1 GLU 21 HB3 -0.18 -0.00 -0.05 -0.04 1.99 1.71 1ua5A1 GLU 21 HG2 -0.42 0.17 0.01 -0.04 2.34 2.06 1ua5A1 GLU 21 HG3 -1.45 -0.06 -0.08 -0.04 2.34 0.71 1ua5A1 TYR 22 H -0.19 0.42 -0.20 -0.55 8.29 7.77 1ua5A1 TYR 22 HA -0.09 -0.05 0.39 -0.75 4.56 4.06 1ua5A1 TYR 22 HB2 -0.19 -0.01 0.08 -0.04 3.06 2.90 1ua5A1 TYR 22 HB3 -0.18 0.08 0.14 -0.04 2.98 2.98 1ua5A1 TYR 22 HD2 0.06 -0.01 -0.05 -0.04 7.15 7.10 1ua5A1 TYR 22 HE2 0.00 0.00 -0.02 -0.04 6.85 6.79 1ua5A1 LEU 23 H -0.13 0.41 -0.31 -0.55 8.37 7.80 1ua5A1 LEU 23 HA -0.28 0.09 0.55 -0.75 4.35 3.95 1ua5A1 LEU 23 HB2 -0.27 0.05 0.03 -0.04 1.64 1.40 1ua5A1 LEU 23 HB3 -0.37 -0.02 0.07 -0.04 1.64 1.28 1ua5A1 LEU 23 HG -0.05 0.07 -0.03 -0.04 1.64 1.58 1ua5A1 LEU 23 HD13 -0.58 -0.03 -0.15 -0.04 0.93 0.14 1ua5A1 LEU 23 HD23 -0.11 -0.00 -0.07 -0.04 0.89 0.67 1ua5A1 GLU 24 H -0.10 0.23 -0.67 -0.55 8.60 7.52 1ua5A1 GLU 24 HA -0.02 0.06 0.25 -0.75 4.29 3.82 1ua5A1 GLU 24 HB2 -0.04 0.15 -0.05 -0.04 2.09 2.11 1ua5A1 GLU 24 HB3 -0.02 -0.08 0.17 -0.04 1.99 2.02 1ua5A1 GLU 24 HG2 -0.04 -0.02 0.01 -0.04 2.34 2.25 1ua5A1 GLU 24 HG3 -0.10 0.10 -0.20 -0.04 2.34 2.10 1ua5A1 GLU 25 H -0.01 0.54 -0.06 -0.55 8.60 8.53 1ua5A1 GLU 25 HA 0.07 0.05 0.51 -0.75 4.29 4.17 1ua5A1 GLU 25 HB2 -0.05 -0.03 -0.04 -0.04 2.09 1.94 1ua5A1 GLU 25 HB3 -0.01 -0.06 0.02 -0.04 1.99 1.90 1ua5A1 GLU 25 HG2 0.05 -0.10 -0.07 -0.04 2.34 2.18 1ua5A1 GLU 25 HG3 0.12 0.20 -0.08 -0.04 2.34 2.55 1ua5A1 LYS 26 H 0.09 0.11 0.16 -0.55 8.42 8.22 1ua5A1 LYS 26 HA 0.07 0.09 0.63 -0.75 4.32 4.35 1ua5A1 LYS 26 HB2 0.04 0.01 0.11 -0.04 1.87 1.99 1ua5A1 LYS 26 HB3 0.06 -0.01 0.06 -0.04 1.79 1.86 1ua5A1 LYS 26 HG2 -0.00 -0.01 -0.08 -0.04 1.46 1.33 1ua5A1 LYS 26 HG3 -0.01 -0.00 0.01 -0.04 1.46 1.42 1ua5A1 LYS 26 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.65 1ua5A1 LYS 26 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 1ua5A1 LYS 26 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1ua5A1 LYS 26 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.89 1ua5A1 TYR 27 H -0.10 0.24 0.11 -0.55 8.29 8.00 1ua5A1 TYR 27 HA -0.01 0.18 0.38 -0.75 4.56 4.36 1ua5A1 TYR 27 HB2 0.02 0.01 -0.09 -0.04 3.06 2.97 1ua5A1 TYR 27 HB3 0.06 0.11 -0.22 -0.04 2.98 2.89 1ua5A1 TYR 27 HD2 0.00 0.13 -0.38 -0.04 7.15 6.86 1ua5A1 TYR 27 HE2 -0.03 0.01 -0.15 -0.04 6.85 6.64 1ua5A1 GLU 28 H 0.01 0.53 0.17 -0.55 8.60 8.76 1ua5A1 GLU 28 HA -0.12 0.11 0.84 -0.75 4.29 4.36 1ua5A1 GLU 28 HB2 0.00 -0.01 0.07 -0.04 2.09 2.11 1ua5A1 GLU 28 HB3 -0.03 -0.01 0.05 -0.04 1.99 1.96 1ua5A1 GLU 28 HG2 -0.03 0.23 -0.01 -0.04 2.34 2.49 1ua5A1 GLU 28 HG3 -0.02 -0.09 -0.16 -0.04 2.34 2.03 1ua5A1 GLU 29 H -0.01 0.17 0.15 -0.55 8.60 8.36 1ua5A1 GLU 29 HA 0.04 0.18 0.99 -0.75 4.29 4.74 1ua5A1 GLU 29 HB2 0.04 -0.04 0.07 -0.04 2.09 2.11 1ua5A1 GLU 29 HB3 0.07 0.04 -0.11 -0.04 1.99 1.95 1ua5A1 GLU 29 HG2 0.26 0.03 -0.07 -0.04 2.34 2.51 1ua5A1 GLU 29 HG3 0.13 0.01 -0.20 -0.04 2.34 2.24 1ua5A1 HIS 30 H -0.03 0.45 0.08 -0.55 8.41 8.37 1ua5A1 HIS 30 HA -0.13 0.13 0.75 -0.75 4.63 4.62 1ua5A1 HIS 30 HB2 -0.10 -0.07 0.14 -0.04 3.26 3.19 1ua5A1 HIS 30 HB3 -0.25 -0.03 -0.02 -0.04 3.20 2.86 1ua5A1 HIS 30 HD2 -0.01 0.13 -0.25 -0.04 6.97 6.79 1ua5A1 HIS 30 HE1 0.13 0.02 -0.06 -0.04 7.75 7.79 1ua5A1 LEU 31 H -0.14 0.22 -0.02 -0.55 8.37 7.87 1ua5A1 LEU 31 HA -0.03 0.38 0.83 -0.75 4.35 4.77 1ua5A1 LEU 31 HB2 -0.01 -0.02 0.07 -0.04 1.64 1.64 1ua5A1 LEU 31 HB3 0.06 -0.03 -0.11 -0.04 1.64 1.53 1ua5A1 LEU 31 HG 0.04 -0.08 -0.36 -0.04 1.64 1.20 1ua5A1 LEU 31 HD13 0.06 0.01 -0.07 -0.04 0.93 0.90 1ua5A1 LEU 31 HD23 0.10 0.03 -0.15 -0.04 0.89 0.83 1ua5A1 TYR 32 H 0.04 0.63 0.22 -0.55 8.29 8.63 1ua5A1 TYR 32 HA 0.07 0.04 0.62 -0.75 4.56 4.54 1ua5A1 TYR 32 HB2 -0.47 -0.06 0.02 -0.04 3.06 2.51 1ua5A1 TYR 32 HB3 -0.04 0.02 -0.06 -0.04 2.98 2.86 1ua5A1 TYR 32 HD2 -0.23 0.04 -0.18 -0.04 7.15 6.74 1ua5A1 TYR 32 HE2 0.06 0.02 -0.23 -0.04 6.85 6.66 1ua5A1 GLU 33 H 0.15 0.17 0.18 -0.55 8.60 8.55 1ua5A1 GLU 33 HA 0.19 0.17 0.47 -0.75 4.29 4.36 1ua5A1 GLU 33 HB2 0.04 0.09 0.15 -0.04 2.09 2.34 1ua5A1 GLU 33 HB3 -0.04 -0.20 -0.01 -0.04 1.99 1.70 1ua5A1 GLU 33 HG2 -0.02 0.03 0.07 -0.04 2.34 2.37 1ua5A1 GLU 33 HG3 -0.03 -0.05 0.15 -0.04 2.34 2.37 1ua5A1 ARG 34 H -0.56 0.23 0.17 -0.55 8.46 7.75 1ua5A1 ARG 34 HA -1.89 0.08 0.42 -0.75 4.34 2.19 1ua5A1 ARG 34 HB2 -2.06 0.10 0.16 -0.04 1.90 0.06 1ua5A1 ARG 34 HB3 -0.71 -0.02 0.13 -0.04 1.80 1.16 1ua5A1 ARG 34 HG2 -0.52 0.01 -0.18 -0.04 1.67 0.94 1ua5A1 ARG 34 HG3 -0.96 -0.05 0.07 -0.04 1.67 0.68 1ua5A1 ARG 34 HD2 -1.18 0.05 0.01 -0.04 3.22 2.06 1ua5A1 ARG 34 HD3 -0.46 0.03 -0.00 -0.04 3.22 2.74 1ua5A1 ASP 35 H -0.22 0.10 -0.21 -0.55 8.40 7.52 1ua5A1 ASP 35 HA -0.10 0.18 0.67 -0.75 4.63 4.63 1ua5A1 ASP 35 HB2 -0.05 0.03 0.18 -0.04 2.71 2.83 1ua5A1 ASP 35 HB3 -0.13 0.03 0.05 -0.04 2.70 2.61 1ua5A1 GLU 36 H 0.11 0.48 -0.57 -0.55 8.60 8.07 1ua5A1 GLU 36 HA 0.13 0.20 0.82 -0.75 4.29 4.68 1ua5A1 GLU 36 HB2 0.27 0.14 0.03 -0.04 2.09 2.49 1ua5A1 GLU 36 HB3 0.28 -0.02 0.18 -0.04 1.99 2.39 1ua5A1 GLU 36 HG2 0.08 0.09 -0.08 -0.04 2.34 2.38 1ua5A1 GLU 36 HG3 0.05 -0.10 -0.20 -0.04 2.34 2.05 1ua5A1 GLY 37 H 0.21 0.24 -0.18 -0.55 8.43 8.15 1ua5A1 GLY 37 HA2 0.60 0.09 0.42 -0.51 4.01 4.61 1ua5A1 GLY 37 HA3 0.33 0.12 0.28 -0.51 4.01 4.23 1ua5A1 ASP 38 H 0.13 0.16 -0.19 -0.55 8.40 7.95 1ua5A1 ASP 38 HA 0.06 0.10 0.49 -0.75 4.63 4.53 1ua5A1 ASP 38 HB2 0.04 0.06 0.02 -0.04 2.71 2.79 1ua5A1 ASP 38 HB3 0.06 0.02 0.06 -0.04 2.70 2.80 1ua5A1 LYS 39 H 0.15 0.11 -0.28 -0.55 8.42 7.85 1ua5A1 LYS 39 HA 0.10 0.08 0.38 -0.75 4.32 4.13 1ua5A1 LYS 39 HB2 0.14 -0.04 0.10 -0.04 1.87 2.03 1ua5A1 LYS 39 HB3 0.32 0.13 0.07 -0.04 1.79 2.27 1ua5A1 LYS 39 HG2 0.22 0.01 -0.07 -0.04 1.46 1.57 1ua5A1 LYS 39 HG3 0.09 0.01 0.03 -0.04 1.46 1.55 1ua5A1 LYS 39 HD2 0.01 0.03 -0.02 -0.04 1.69 1.68 1ua5A1 LYS 39 HD3 0.07 -0.03 0.01 -0.04 1.68 1.69 1ua5A1 LYS 39 HE2 0.19 -0.04 -0.04 -0.04 2.99 3.07 1ua5A1 LYS 39 HE3 -0.02 0.00 -0.12 -0.04 2.99 2.82 1ua5A1 TRP 40 H 0.23 0.31 -0.34 -0.55 7.97 7.62 1ua5A1 TRP 40 HA -0.32 0.08 0.50 -0.75 4.62 4.13 1ua5A1 TRP 40 HB2 -1.42 -0.02 0.00 -0.04 3.23 1.75 1ua5A1 TRP 40 HB3 -0.32 0.11 0.14 -0.04 3.23 3.11 1ua5A1 TRP 40 HD1 -0.04 0.01 -0.06 -0.04 7.22 7.09 1ua5A1 TRP 40 HE1 -0.08 0.01 -0.11 -0.04 10.20 9.98 1ua5A1 TRP 40 HE3 -0.43 0.01 -0.03 -0.04 7.59 7.10 1ua5A1 TRP 40 HZ2 -0.14 -0.00 -0.27 -0.04 7.44 6.99 1ua5A1 TRP 40 HZ3 -0.13 0.04 -0.13 -0.04 7.13 6.87 1ua5A1 TRP 40 HH2 -0.12 0.07 -0.09 -0.04 7.19 7.00 1ua5A1 ARG 41 H -0.07 0.49 -0.01 -0.55 8.46 8.31 1ua5A1 ARG 41 HA -0.68 0.03 0.43 -0.75 4.34 3.37 1ua5A1 ARG 41 HB2 -0.08 0.02 0.12 -0.04 1.90 1.92 1ua5A1 ARG 41 HB3 -0.07 0.07 0.11 -0.04 1.80 1.87 1ua5A1 ARG 41 HG2 -0.03 -0.02 0.00 -0.04 1.67 1.58 1ua5A1 ARG 41 HG3 -0.07 0.02 -0.04 -0.04 1.67 1.53 1ua5A1 ARG 41 HD2 -0.00 0.00 0.02 -0.04 3.22 3.20 1ua5A1 ARG 41 HD3 -0.17 -0.02 0.10 -0.04 3.22 3.09 1ua5A1 ASN 42 H -0.11 0.27 -0.56 -0.55 8.53 7.58 1ua5A1 ASN 42 HA -0.08 0.11 0.56 -0.75 4.76 4.59 1ua5A1 ASN 42 HB2 -0.01 0.10 0.07 -0.04 2.88 3.00 1ua5A1 ASN 42 HB3 -0.02 -0.01 -0.01 -0.04 2.79 2.71 1ua5A1 ASN 42 HD21 -0.01 -0.05 -0.07 -0.04 7.03 6.85 1ua5A1 ASN 42 HD22 -0.04 -0.09 -0.22 -0.04 7.74 7.35 1ua5A1 LYS 43 H -0.20 0.25 -0.25 -0.55 8.42 7.67 1ua5A1 LYS 43 HA -0.07 0.17 0.83 -0.75 4.32 4.50 1ua5A1 LYS 43 HB2 0.14 0.13 0.13 -0.04 1.87 2.22 1ua5A1 LYS 43 HB3 0.10 -0.04 -0.04 -0.04 1.79 1.77 1ua5A1 LYS 43 HG2 0.03 0.00 0.02 -0.04 1.46 1.47 1ua5A1 LYS 43 HG3 0.05 0.02 -0.07 -0.04 1.46 1.43 1ua5A1 LYS 43 HD2 0.24 -0.02 -0.05 -0.04 1.69 1.81 1ua5A1 LYS 43 HD3 0.12 -0.01 -0.05 -0.04 1.68 1.71 1ua5A1 LYS 43 HE2 -0.10 -0.01 -0.04 -0.04 2.99 2.79 1ua5A1 LYS 43 HE3 0.01 0.01 -0.03 -0.04 2.99 2.93 1ua5A1 LYS 44 H -0.68 0.30 -0.20 -0.55 8.42 7.28 1ua5A1 LYS 44 HA -1.17 0.01 0.14 -0.75 4.32 2.54 1ua5A1 LYS 44 HB2 -1.94 0.14 0.09 -0.04 1.87 0.12 1ua5A1 LYS 44 HB3 -0.99 0.05 0.07 -0.04 1.79 0.88 1ua5A1 LYS 44 HG2 -1.51 0.01 -0.26 -0.04 1.46 -0.34 1ua5A1 LYS 44 HG3 -0.97 -0.06 -0.11 -0.04 1.46 0.28 1ua5A1 LYS 44 HD2 -0.74 -0.04 -0.08 -0.04 1.69 0.78 1ua5A1 LYS 44 HD3 -0.69 0.02 -0.05 -0.04 1.68 0.92 1ua5A1 LYS 44 HE2 -0.36 0.02 -0.08 -0.04 2.99 2.53 1ua5A1 LYS 44 HE3 -0.06 0.02 -0.22 -0.04 2.99 2.69 1ua5A1 PHE 45 H -0.22 0.16 -0.26 -0.55 8.34 7.47 1ua5A1 PHE 45 HA -0.13 0.18 0.80 -0.75 4.62 4.72 1ua5A1 PHE 45 HB2 -0.13 0.03 -0.00 -0.04 3.15 3.01 1ua5A1 PHE 45 HB3 -0.10 0.01 0.13 -0.04 3.06 3.06 1ua5A1 PHE 45 HD2 -0.14 0.05 0.00 -0.04 7.28 7.16 1ua5A1 PHE 45 HE2 -0.10 0.02 -0.02 -0.04 7.38 7.23 1ua5A1 PHE 45 HZ -0.07 -0.01 -0.03 -0.04 7.32 7.17 1ua5A1 GLU 46 H -0.10 0.52 -0.29 -0.55 8.60 8.18 1ua5A1 GLU 46 HA -0.00 0.16 0.73 -0.75 4.29 4.41 1ua5A1 GLU 46 HB2 -0.04 0.05 0.07 -0.04 2.09 2.12 1ua5A1 GLU 46 HB3 -0.02 -0.01 0.13 -0.04 1.99 2.05 1ua5A1 GLU 46 HG2 -0.01 0.01 0.03 -0.04 2.34 2.33 1ua5A1 GLU 46 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.32 1ua5A1 LEU 47 H -0.09 0.14 -0.26 -0.55 8.37 7.61 1ua5A1 LEU 47 HA -0.04 0.21 0.71 -0.75 4.35 4.48 1ua5A1 LEU 47 HB2 -0.17 0.01 -0.03 -0.04 1.64 1.41 1ua5A1 LEU 47 HB3 -0.19 -0.02 0.04 -0.04 1.64 1.43 1ua5A1 LEU 47 HG -0.10 0.17 -0.13 -0.04 1.64 1.54 1ua5A1 LEU 47 HD13 -0.43 -0.01 -0.12 -0.04 0.93 0.33 1ua5A1 LEU 47 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 1ua5A1 GLY 48 H -0.03 0.15 -0.27 -0.55 8.43 7.74 1ua5A1 GLY 48 HA2 -0.01 0.05 0.19 -0.51 4.01 3.73 1ua5A1 GLY 48 HA3 -0.02 0.10 0.47 -0.51 4.01 4.05 1ua5A1 LEU 49 H -0.04 0.04 -0.20 -0.55 8.37 7.62 1ua5A1 LEU 49 HA 0.01 0.12 0.34 -0.75 4.35 4.07 1ua5A1 LEU 49 HB2 -0.06 0.03 0.03 -0.04 1.64 1.60 1ua5A1 LEU 49 HB3 0.02 -0.07 -0.24 -0.04 1.64 1.31 1ua5A1 LEU 49 HG 0.07 -0.02 -0.22 -0.04 1.64 1.43 1ua5A1 LEU 49 HD13 -0.02 0.04 -0.29 -0.04 0.93 0.61 1ua5A1 LEU 49 HD23 -0.11 -0.02 -0.03 -0.04 0.89 0.69 1ua5A1 GLU 50 H 0.03 0.18 0.13 -0.55 8.60 8.40 1ua5A1 GLU 50 HA -0.14 0.15 0.52 -0.75 4.29 4.07 1ua5A1 GLU 50 HB2 0.04 -0.01 0.12 -0.04 2.09 2.19 1ua5A1 GLU 50 HB3 -0.37 -0.01 0.03 -0.04 1.99 1.60 1ua5A1 GLU 50 HG2 -0.09 0.01 -0.00 -0.04 2.34 2.22 1ua5A1 GLU 50 HG3 -0.02 0.09 -0.00 -0.04 2.34 2.36 1ua5A1 PHE 51 H 0.16 0.02 -0.20 -0.55 8.34 7.77 1ua5A1 PHE 51 HA 0.05 0.22 0.61 -0.75 4.62 4.75 1ua5A1 PHE 51 HB2 0.04 -0.09 0.09 -0.04 3.15 3.15 1ua5A1 PHE 51 HB3 0.05 0.00 0.06 -0.04 3.06 3.13 1ua5A1 PHE 51 HD2 0.03 -0.04 -0.06 -0.04 7.28 7.18 1ua5A1 PHE 51 HE2 0.02 -0.01 -0.03 -0.04 7.38 7.32 1ua5A1 PHE 51 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.26 1ua5A1 PRO 52 HA 0.09 -0.04 0.24 -0.51 4.44 4.23 1ua5A1 PRO 52 HB2 -0.28 -0.05 0.01 -0.04 2.28 1.93 1ua5A1 PRO 52 HB3 -0.31 0.24 0.04 -0.04 2.02 1.95 1ua5A1 PRO 52 HG2 0.00 -0.01 -0.01 -0.04 2.03 1.97 1ua5A1 PRO 52 HG3 -0.05 0.21 -0.00 -0.04 2.03 2.15 1ua5A1 PRO 52 HD2 0.07 0.07 -0.03 -0.04 3.68 3.76 1ua5A1 PRO 52 HD3 -0.02 0.20 -0.63 -0.04 3.65 3.15 1ua5A1 ASN 53 H 0.27 0.29 0.24 -0.55 8.53 8.78 1ua5A1 ASN 53 HA 0.29 0.06 0.50 -0.75 4.76 4.86 1ua5A1 ASN 53 HB2 0.16 0.16 -0.35 -0.04 2.88 2.81 1ua5A1 ASN 53 HB3 0.12 -0.05 -0.10 -0.04 2.79 2.72 1ua5A1 ASN 53 HD21 0.09 -0.03 0.02 -0.04 7.03 7.07 1ua5A1 ASN 53 HD22 0.10 0.00 -0.05 -0.04 7.74 7.76 1ua5A1 LEU 54 H 0.00 0.22 0.15 -0.55 8.37 8.19 1ua5A1 LEU 54 HA -0.15 0.13 0.63 -0.75 4.35 4.21 1ua5A1 LEU 54 HB2 -0.41 -0.02 0.12 -0.04 1.64 1.28 1ua5A1 LEU 54 HB3 -0.37 -0.03 0.01 -0.04 1.64 1.20 1ua5A1 LEU 54 HG -2.11 0.02 -0.28 -0.04 1.64 -0.77 1ua5A1 LEU 54 HD13 -2.28 -0.03 -0.10 -0.04 0.93 -1.52 1ua5A1 LEU 54 HD23 -0.84 0.02 -0.18 -0.04 0.89 -0.16 1ua5A1 PRO 55 HA -0.07 0.23 0.49 -0.51 4.44 4.58 1ua5A1 PRO 55 HB2 -0.13 0.10 -0.05 -0.04 2.28 2.17 1ua5A1 PRO 55 HB3 -0.31 0.04 0.13 -0.04 2.02 1.84 1ua5A1 PRO 55 HG2 -0.07 -0.07 -0.13 -0.04 2.03 1.72 1ua5A1 PRO 55 HG3 -0.23 0.03 0.00 -0.04 2.03 1.79 1ua5A1 PRO 55 HD2 0.01 -0.08 0.16 -0.04 3.68 3.72 1ua5A1 PRO 55 HD3 -0.09 0.07 0.39 -0.04 3.65 3.99 1ua5A1 TYR 56 H -0.36 0.40 0.35 -0.55 8.29 8.13 1ua5A1 TYR 56 HA 0.04 0.19 0.75 -0.75 4.56 4.79 1ua5A1 TYR 56 HB2 0.06 0.09 0.10 -0.04 3.06 3.27 1ua5A1 TYR 56 HB3 0.06 0.08 0.13 -0.04 2.98 3.21 1ua5A1 TYR 56 HD2 -0.05 0.13 -0.13 -0.04 7.15 7.07 1ua5A1 TYR 56 HE2 0.03 -0.00 -0.10 -0.04 6.85 6.74 1ua5A1 TYR 57 H 0.23 0.54 0.25 -0.55 8.29 8.76 1ua5A1 TYR 57 HA 0.02 0.45 1.03 -0.75 4.56 5.31 1ua5A1 TYR 57 HB2 -0.02 -0.07 -0.08 -0.04 3.06 2.84 1ua5A1 TYR 57 HB3 -0.03 -0.08 0.02 -0.04 2.98 2.86 1ua5A1 TYR 57 HD2 -0.04 -0.03 -0.16 -0.04 7.15 6.87 1ua5A1 TYR 57 HE2 0.10 0.03 -0.15 -0.04 6.85 6.79 1ua5A1 ILE 58 H -0.41 0.42 0.25 -0.55 8.25 7.96 1ua5A1 ILE 58 HA -0.04 0.26 1.06 -0.75 4.18 4.70 1ua5A1 ILE 58 HB -0.06 -0.01 0.20 -0.04 1.89 1.98 1ua5A1 ILE 58 HG12 0.02 0.04 -0.09 -0.04 1.49 1.43 1ua5A1 ILE 58 HG13 0.19 -0.10 -0.49 -0.04 1.21 0.77 1ua5A1 ILE 58 HG23 -0.03 -0.01 -0.04 -0.04 0.93 0.81 1ua5A1 ILE 58 HD13 -0.03 0.01 -0.05 -0.04 0.88 0.76 1ua5A1 ASP 59 H -0.04 0.76 0.13 -0.55 8.40 8.70 1ua5A1 ASP 59 HA -0.07 0.17 0.74 -0.75 4.63 4.72 1ua5A1 ASP 59 HB2 0.21 -0.06 -0.04 -0.04 2.71 2.79 1ua5A1 ASP 59 HB3 0.14 -0.05 0.17 -0.04 2.70 2.92 1ua5A1 GLY 60 H -0.03 0.14 -0.33 -0.55 8.43 7.66 1ua5A1 GLY 60 HA2 -0.00 -0.01 0.29 -0.51 4.01 3.78 1ua5A1 GLY 60 HA3 0.01 0.09 0.26 -0.51 4.01 3.86 1ua5A1 ASP 61 H 0.00 0.13 -0.13 -0.55 8.40 7.85 1ua5A1 ASP 61 HA 0.01 0.00 0.32 -0.75 4.63 4.21 1ua5A1 ASP 61 HB2 0.02 0.01 0.15 -0.04 2.71 2.85 1ua5A1 ASP 61 HB3 0.03 0.15 0.40 -0.04 2.70 3.23 1ua5A1 VAL 62 H 0.02 0.43 -0.57 -0.55 8.24 7.58 1ua5A1 VAL 62 HA -0.02 0.09 0.63 -0.75 4.13 4.07 1ua5A1 VAL 62 HB -0.00 -0.11 0.06 -0.04 2.12 2.03 1ua5A1 VAL 62 HG13 -0.36 -0.00 -0.10 -0.04 0.97 0.47 1ua5A1 VAL 62 HG23 0.08 0.06 -0.01 -0.04 0.95 1.04 1ua5A1 LYS 63 H -0.01 0.28 0.11 -0.55 8.42 8.25 1ua5A1 LYS 63 HA 0.01 0.17 0.93 -0.75 4.32 4.69 1ua5A1 LYS 63 HB2 0.01 0.05 0.11 -0.04 1.87 2.00 1ua5A1 LYS 63 HB3 0.01 -0.01 -0.12 -0.04 1.79 1.62 1ua5A1 LYS 63 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.37 1ua5A1 LYS 63 HG3 -0.00 -0.17 -0.50 -0.04 1.46 0.75 1ua5A1 LYS 63 HD2 -0.01 0.14 0.01 -0.04 1.69 1.79 1ua5A1 LYS 63 HD3 -0.02 0.35 0.07 -0.04 1.68 2.04 1ua5A1 LYS 63 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1ua5A1 LYS 63 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.93 1ua5A1 LEU 64 H 0.08 0.73 0.31 -0.55 8.37 8.94 1ua5A1 LEU 64 HA 0.04 0.10 0.64 -0.75 4.35 4.37 1ua5A1 LEU 64 HB2 -0.03 0.01 -0.10 -0.04 1.64 1.48 1ua5A1 LEU 64 HB3 0.06 -0.10 -0.03 -0.04 1.64 1.53 1ua5A1 LEU 64 HG -0.05 0.06 -0.15 -0.04 1.64 1.47 1ua5A1 LEU 64 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.77 1ua5A1 LEU 64 HD23 -0.34 -0.00 -0.14 -0.04 0.89 0.37 1ua5A1 THR 65 H 0.08 0.18 0.22 -0.55 8.28 8.22 1ua5A1 THR 65 HA 0.11 0.24 0.58 -0.75 4.39 4.56 1ua5A1 THR 65 HB 0.12 -0.14 0.16 -0.04 4.32 4.41 1ua5A1 THR 65 HG23 0.17 0.02 -0.04 -0.04 1.22 1.33 1ua5A1 GLN 66 H 0.06 0.29 0.04 -0.55 8.47 8.31 1ua5A1 GLN 66 HA 0.03 0.03 0.41 -0.75 4.36 4.07 1ua5A1 GLN 66 HB2 -0.01 0.13 -0.16 -0.04 2.15 2.07 1ua5A1 GLN 66 HB3 -0.01 -0.17 0.26 -0.04 2.02 2.05 1ua5A1 GLN 66 HG2 -0.02 0.03 0.03 -0.04 2.40 2.40 1ua5A1 GLN 66 HG3 0.02 -0.09 0.08 -0.04 2.39 2.36 1ua5A1 GLN 66 HE21 0.01 0.06 0.01 -0.04 6.97 7.01 1ua5A1 GLN 66 HE22 0.01 -0.03 0.03 -0.04 7.69 7.65 1ua5A1 SER 67 H 0.01 0.21 0.14 -0.55 8.46 8.28 1ua5A1 SER 67 HA -0.06 0.09 0.16 -0.75 4.49 3.92 1ua5A1 SER 67 HB2 -0.09 0.13 0.04 -0.04 3.95 3.98 1ua5A1 SER 67 HB3 -0.07 0.03 0.12 -0.04 3.93 3.96 1ua5A1 MET 68 H 0.01 0.07 -0.24 -0.55 8.47 7.76 1ua5A1 MET 68 HA -0.04 0.12 0.57 -0.75 4.52 4.41 1ua5A1 MET 68 HB2 0.02 -0.00 0.04 -0.04 2.15 2.17 1ua5A1 MET 68 HB3 0.01 0.06 -0.01 -0.04 2.03 2.05 1ua5A1 MET 68 HG2 0.06 -0.05 -0.00 -0.04 2.63 2.60 1ua5A1 MET 68 HG3 0.05 0.06 -0.01 -0.04 2.56 2.62 1ua5A1 MET 68 HE3 0.05 -0.00 -0.00 -0.04 2.10 2.10 1ua5A1 ALA 69 H -0.02 0.15 -0.15 -0.55 8.40 7.83 1ua5A1 ALA 69 HA -0.02 0.07 0.59 -0.75 4.34 4.22 1ua5A1 ALA 69 HB3 -0.02 0.09 0.11 -0.04 1.41 1.54 1ua5A1 ILE 70 H -0.05 0.38 -0.32 -0.55 8.25 7.70 1ua5A1 ILE 70 HA -0.10 0.07 0.34 -0.75 4.18 3.74 1ua5A1 ILE 70 HB -0.09 0.04 -0.04 -0.04 1.89 1.75 1ua5A1 ILE 70 HG12 0.01 -0.02 -0.21 -0.04 1.49 1.22 1ua5A1 ILE 70 HG13 -0.02 0.17 -0.38 -0.04 1.21 0.95 1ua5A1 ILE 70 HG23 -0.24 0.00 -0.27 -0.04 0.93 0.38 1ua5A1 ILE 70 HD13 0.04 0.01 -0.48 -0.04 0.88 0.40 1ua5A1 ILE 71 H -0.12 0.53 -0.07 -0.55 8.25 8.05 1ua5A1 ILE 71 HA -0.19 0.06 0.35 -0.75 4.18 3.65 1ua5A1 ILE 71 HB -0.12 0.09 0.11 -0.04 1.89 1.93 1ua5A1 ILE 71 HG12 -0.17 -0.05 -0.07 -0.04 1.49 1.16 1ua5A1 ILE 71 HG13 -0.12 -0.00 -0.00 -0.04 1.21 1.05 1ua5A1 ILE 71 HG23 -0.19 0.00 -0.02 -0.04 0.93 0.67 1ua5A1 ILE 71 HD13 0.06 0.00 -0.20 -0.04 0.88 0.70 1ua5A1 ARG 72 H -0.16 0.38 -0.38 -0.55 8.46 7.74 1ua5A1 ARG 72 HA -0.38 -0.01 0.33 -0.75 4.34 3.53 1ua5A1 ARG 72 HB2 -0.07 0.13 0.12 -0.04 1.90 2.04 1ua5A1 ARG 72 HB3 -0.06 -0.04 0.00 -0.04 1.80 1.66 1ua5A1 ARG 72 HG2 -0.25 -0.09 -0.00 -0.04 1.67 1.29 1ua5A1 ARG 72 HG3 -0.14 0.17 0.10 -0.04 1.67 1.75 1ua5A1 ARG 72 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.11 1ua5A1 ARG 72 HD3 -0.00 0.00 -0.02 -0.04 3.22 3.16 1ua5A1 TYR 73 H 0.01 0.35 -0.43 -0.55 8.29 7.67 1ua5A1 TYR 73 HA -0.06 0.02 0.43 -0.75 4.56 4.19 1ua5A1 TYR 73 HB2 -0.07 0.08 0.11 -0.04 3.06 3.14 1ua5A1 TYR 73 HB3 -0.18 0.12 0.19 -0.04 2.98 3.07 1ua5A1 TYR 73 HD2 -0.15 -0.00 -0.06 -0.04 7.15 6.91 1ua5A1 TYR 73 HE2 0.13 0.01 -0.07 -0.04 6.85 6.89 1ua5A1 ILE 74 H -0.13 0.48 -0.04 -0.55 8.25 8.01 1ua5A1 ILE 74 HA -0.28 0.05 0.39 -0.75 4.18 3.58 1ua5A1 ILE 74 HB -0.23 0.07 0.08 -0.04 1.89 1.77 1ua5A1 ILE 74 HG12 -0.29 0.03 -0.04 -0.04 1.49 1.16 1ua5A1 ILE 74 HG13 -0.40 -0.05 0.01 -0.04 1.21 0.73 1ua5A1 ILE 74 HG23 -0.23 0.00 -0.23 -0.04 0.93 0.43 1ua5A1 ILE 74 HD13 -0.52 0.01 -0.12 -0.04 0.88 0.21 1ua5A1 ALA 75 H -0.16 0.42 -0.32 -0.55 8.40 7.79 1ua5A1 ALA 75 HA -0.05 0.08 0.42 -0.75 4.34 4.04 1ua5A1 ALA 75 HB3 -0.02 0.00 -0.00 -0.04 1.41 1.35 1ua5A1 ASP 76 H -0.10 0.60 -0.16 -0.55 8.40 8.19 1ua5A1 ASP 76 HA -0.02 -0.17 0.50 -0.75 4.63 4.19 1ua5A1 ASP 76 HB2 -0.05 0.22 0.28 -0.04 2.71 3.11 1ua5A1 ASP 76 HB3 -0.13 0.06 0.09 -0.04 2.70 2.67 1ua5A1 LYS 77 H -0.24 0.59 -0.09 -0.55 8.42 8.13 1ua5A1 LYS 77 HA -0.13 0.00 0.41 -0.75 4.32 3.85 1ua5A1 LYS 77 HB2 0.01 0.17 0.06 -0.04 1.87 2.06 1ua5A1 LYS 77 HB3 -0.09 -0.02 0.06 -0.04 1.79 1.71 1ua5A1 LYS 77 HG2 -0.84 0.11 -0.05 -0.04 1.46 0.64 1ua5A1 LYS 77 HG3 -0.31 -0.02 -0.02 -0.04 1.46 1.07 1ua5A1 LYS 77 HD2 -0.20 -0.01 0.01 -0.04 1.69 1.45 1ua5A1 LYS 77 HD3 -0.48 -0.05 -0.03 -0.04 1.68 1.08 1ua5A1 LYS 77 HE2 0.05 -0.01 0.00 -0.04 2.99 2.99 1ua5A1 LYS 77 HE3 -0.05 0.03 0.02 -0.04 2.99 2.95 1ua5A1 HIS 78 H 0.10 0.27 -0.63 -0.55 8.41 7.60 1ua5A1 HIS 78 HA -0.05 0.15 0.78 -0.75 4.63 4.76 1ua5A1 HIS 78 HB2 -0.04 0.03 0.07 -0.04 3.26 3.28 1ua5A1 HIS 78 HB3 -0.03 -0.05 0.13 -0.04 3.20 3.21 1ua5A1 HIS 78 HD2 -0.10 -0.02 -0.23 -0.04 6.97 6.58 1ua5A1 HIS 78 HE1 -0.05 0.12 -0.01 -0.04 7.75 7.76 1ua5A1 ASN 79 H 0.00 0.45 -0.19 -0.55 8.53 8.24 1ua5A1 ASN 79 HA -0.00 -0.01 0.36 -0.75 4.76 4.36 1ua5A1 ASN 79 HB2 -0.01 0.15 0.03 -0.04 2.88 3.00 1ua5A1 ASN 79 HB3 -0.01 -0.10 0.14 -0.04 2.79 2.78 1ua5A1 ASN 79 HD21 -0.06 0.01 -0.09 -0.04 7.03 6.85 1ua5A1 ASN 79 HD22 -0.05 0.04 -0.20 -0.04 7.74 7.50 1ua5A1 MET 80 H 0.03 0.41 -0.07 -0.55 8.47 8.30 1ua5A1 MET 80 HA 0.03 0.22 0.72 -0.75 4.52 4.74 1ua5A1 MET 80 HB2 0.06 0.01 -0.01 -0.04 2.15 2.17 1ua5A1 MET 80 HB3 0.07 -0.13 0.14 -0.04 2.03 2.06 1ua5A1 MET 80 HG2 0.05 0.02 -0.06 -0.04 2.63 2.60 1ua5A1 MET 80 HG3 0.07 0.24 -0.35 -0.04 2.56 2.48 1ua5A1 MET 80 HE3 0.11 -0.01 -0.09 -0.04 2.10 2.07 1ua5A1 LEU 81 H 0.03 0.14 -0.14 -0.55 8.37 7.86 1ua5A1 LEU 81 HA 0.09 0.10 0.60 -0.75 4.35 4.40 1ua5A1 LEU 81 HB2 0.03 0.06 0.02 -0.04 1.64 1.71 1ua5A1 LEU 81 HB3 0.05 -0.00 0.06 -0.04 1.64 1.71 1ua5A1 LEU 81 HG 0.02 -0.06 -0.13 -0.04 1.64 1.44 1ua5A1 LEU 81 HD13 0.02 0.03 -0.00 -0.04 0.93 0.93 1ua5A1 LEU 81 HD23 0.08 0.01 -0.01 -0.04 0.89 0.93 1ua5A1 GLY 82 H 0.02 0.11 -0.23 -0.55 8.43 7.79 1ua5A1 GLY 82 HA2 0.02 0.02 0.22 -0.51 4.01 3.76 1ua5A1 GLY 82 HA3 0.02 0.12 0.61 -0.51 4.01 4.25 1ua5A1 GLY 83 H 0.01 0.10 0.12 -0.55 8.43 8.12 1ua5A1 GLY 83 HA2 0.01 0.20 0.51 -0.51 4.01 4.22 1ua5A1 GLY 83 HA3 0.01 0.05 0.31 -0.51 4.01 3.87 1ua5A1 CYS 84 H 0.01 0.05 -0.00 -0.55 8.50 8.01 1ua5A1 CYS 84 HA 0.01 0.26 0.41 -0.75 4.58 4.50 1ua5A1 CYS 84 HB2 0.01 0.05 0.18 -0.04 2.97 3.16 1ua5A1 CYS 84 HB3 0.01 0.19 0.02 -0.04 2.97 3.15 1ua5A1 PRO 85 HA 0.01 0.11 0.47 -0.51 4.44 4.52 1ua5A1 PRO 85 HB2 0.01 0.00 0.07 -0.04 2.28 2.32 1ua5A1 PRO 85 HB3 0.01 0.08 0.07 -0.04 2.02 2.14 1ua5A1 PRO 85 HG2 0.01 0.08 0.09 -0.04 2.03 2.16 1ua5A1 PRO 85 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 1ua5A1 PRO 85 HD2 0.01 0.12 0.23 -0.04 3.68 3.99 1ua5A1 PRO 85 HD3 0.01 0.21 0.12 -0.04 3.65 3.95 1ua5A1 LYS 86 H 0.01 0.13 -0.21 -0.55 8.42 7.80 1ua5A1 LYS 86 HA 0.00 0.11 0.34 -0.75 4.32 4.02 1ua5A1 LYS 86 HB2 0.00 0.05 0.08 -0.04 1.87 1.96 1ua5A1 LYS 86 HB3 0.00 -0.05 0.08 -0.04 1.79 1.78 1ua5A1 LYS 86 HG2 0.00 0.00 -0.26 -0.04 1.46 1.17 1ua5A1 LYS 86 HG3 -0.00 0.02 0.00 -0.04 1.46 1.44 1ua5A1 LYS 86 HD2 0.00 0.02 -0.00 -0.04 1.69 1.67 1ua5A1 LYS 86 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1ua5A1 LYS 86 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 1ua5A1 LYS 86 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.90 1ua5A1 GLU 87 H 0.01 0.10 -0.11 -0.55 8.60 8.05 1ua5A1 GLU 87 HA 0.01 0.11 0.41 -0.75 4.29 4.06 1ua5A1 GLU 87 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 1ua5A1 GLU 87 HB3 0.01 -0.14 0.14 -0.04 1.99 1.96 1ua5A1 GLU 87 HG2 0.01 0.05 -0.00 -0.04 2.34 2.36 1ua5A1 GLU 87 HG3 0.01 0.06 0.08 -0.04 2.34 2.45 1ua5A1 ARG 88 H 0.01 0.43 -0.13 -0.55 8.46 8.21 1ua5A1 ARG 88 HA 0.02 0.41 0.64 -0.75 4.34 4.66 1ua5A1 ARG 88 HB2 0.01 0.09 0.05 -0.04 1.90 2.02 1ua5A1 ARG 88 HB3 0.02 -0.01 -0.06 -0.04 1.80 1.71 1ua5A1 ARG 88 HG2 0.02 -0.05 -0.07 -0.04 1.67 1.54 1ua5A1 ARG 88 HG3 0.03 0.25 -0.14 -0.04 1.67 1.77 1ua5A1 ARG 88 HD2 0.02 0.00 -0.17 -0.04 3.22 3.03 1ua5A1 ARG 88 HD3 0.02 -0.03 -0.34 -0.04 3.22 2.82 1ua5A1 ALA 89 H 0.01 0.40 -0.28 -0.55 8.40 7.98 1ua5A1 ALA 89 HA 0.01 0.04 0.52 -0.75 4.34 4.15 1ua5A1 ALA 89 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 1ua5A1 GLU 90 H 0.00 0.40 -0.05 -0.55 8.60 8.40 1ua5A1 GLU 90 HA -0.01 0.05 0.56 -0.75 4.29 4.13 1ua5A1 GLU 90 HB2 -0.00 0.08 0.23 -0.04 2.09 2.36 1ua5A1 GLU 90 HB3 -0.01 0.01 0.01 -0.04 1.99 1.95 1ua5A1 GLU 90 HG2 -0.01 -0.03 0.06 -0.04 2.34 2.31 1ua5A1 GLU 90 HG3 -0.01 0.04 0.04 -0.04 2.34 2.37 1ua5A1 ILE 91 H -0.00 0.56 -0.09 -0.55 8.25 8.16 1ua5A1 ILE 91 HA -0.05 -0.03 0.49 -0.75 4.18 3.84 1ua5A1 ILE 91 HB 0.01 0.25 0.24 -0.04 1.89 2.35 1ua5A1 ILE 91 HG12 -0.07 -0.12 0.04 -0.04 1.49 1.31 1ua5A1 ILE 91 HG13 -0.02 -0.07 0.03 -0.04 1.21 1.10 1ua5A1 ILE 91 HG23 -0.06 -0.03 -0.02 -0.04 0.93 0.78 1ua5A1 ILE 91 HD13 0.01 0.04 -0.15 -0.04 0.88 0.74 1ua5A1 SER 92 H 0.01 0.45 -0.17 -0.55 8.46 8.21 1ua5A1 SER 92 HA 0.04 -0.02 0.40 -0.75 4.49 4.16 1ua5A1 SER 92 HB2 0.02 0.07 0.19 -0.04 3.95 4.19 1ua5A1 SER 92 HB3 0.02 -0.05 0.04 -0.04 3.93 3.90 1ua5A1 MET 93 H -0.00 0.43 -0.38 -0.55 8.47 7.97 1ua5A1 MET 93 HA -0.00 0.01 0.56 -0.75 4.52 4.33 1ua5A1 MET 93 HB2 -0.01 0.06 0.14 -0.04 2.15 2.30 1ua5A1 MET 93 HB3 -0.02 0.13 0.22 -0.04 2.03 2.32 1ua5A1 MET 93 HG2 -0.05 -0.02 -0.16 -0.04 2.63 2.35 1ua5A1 MET 93 HG3 -0.03 -0.04 0.03 -0.04 2.56 2.47 1ua5A1 MET 93 HE3 -0.04 0.00 0.02 -0.04 2.10 2.04 1ua5A1 LEU 94 H -0.01 0.68 0.02 -0.55 8.37 8.51 1ua5A1 LEU 94 HA 0.04 0.03 0.40 -0.75 4.35 4.07 1ua5A1 LEU 94 HB2 -0.03 0.12 0.22 -0.04 1.64 1.91 1ua5A1 LEU 94 HB3 0.02 -0.09 -0.05 -0.04 1.64 1.47 1ua5A1 LEU 94 HG 0.03 -0.07 -0.05 -0.04 1.64 1.51 1ua5A1 LEU 94 HD13 -0.02 0.02 -0.00 -0.04 0.93 0.89 1ua5A1 LEU 94 HD23 -0.02 0.06 -0.19 -0.04 0.89 0.69 1ua5A1 GLU 95 H -0.01 0.69 -0.08 -0.55 8.60 8.65 1ua5A1 GLU 95 HA 0.01 -0.06 0.41 -0.75 4.29 3.89 1ua5A1 GLU 95 HB2 0.03 0.17 0.14 -0.04 2.09 2.38 1ua5A1 GLU 95 HB3 0.04 0.25 0.15 -0.04 1.99 2.38 1ua5A1 GLU 95 HG2 0.06 -0.02 -0.12 -0.04 2.34 2.21 1ua5A1 GLU 95 HG3 0.12 -0.08 -0.00 -0.04 2.34 2.34 1ua5A1 GLY 96 H 0.02 0.51 -0.20 -0.55 8.43 8.22 1ua5A1 GLY 96 HA2 0.02 -0.03 0.30 -0.51 4.01 3.78 1ua5A1 GLY 96 HA3 0.03 0.10 0.33 -0.51 4.01 3.96 1ua5A1 ALA 97 H 0.05 0.56 -0.20 -0.55 8.40 8.27 1ua5A1 ALA 97 HA 0.04 0.03 0.53 -0.75 4.34 4.17 1ua5A1 ALA 97 HB3 -0.05 0.03 0.10 -0.04 1.41 1.46 1ua5A1 VAL 98 H 0.16 0.52 -0.13 -0.55 8.24 8.23 1ua5A1 VAL 98 HA 0.04 0.05 0.51 -0.75 4.13 3.98 1ua5A1 VAL 98 HB -0.01 0.20 0.17 -0.04 2.12 2.43 1ua5A1 VAL 98 HG13 -0.10 -0.08 -0.30 -0.04 0.97 0.45 1ua5A1 VAL 98 HG23 -0.19 0.05 0.01 -0.04 0.95 0.79 1ua5A1 LEU 99 H -0.03 0.46 -0.11 -0.55 8.37 8.15 1ua5A1 LEU 99 HA -0.28 -0.06 0.43 -0.75 4.35 3.68 1ua5A1 LEU 99 HB2 -0.08 0.13 0.18 -0.04 1.64 1.83 1ua5A1 LEU 99 HB3 -0.20 0.00 -0.04 -0.04 1.64 1.37 1ua5A1 LEU 99 HG -0.90 -0.05 0.03 -0.04 1.64 0.67 1ua5A1 LEU 99 HD13 -0.30 -0.01 0.00 -0.04 0.93 0.59 1ua5A1 LEU 99 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.75 1ua5A1 ASP 100 H 0.04 0.38 -0.38 -0.55 8.40 7.90 1ua5A1 ASP 100 HA 0.11 -0.00 0.42 -0.75 4.63 4.40 1ua5A1 ASP 100 HB2 0.07 0.26 0.14 -0.04 2.71 3.15 1ua5A1 ASP 100 HB3 0.08 -0.04 0.00 -0.04 2.70 2.70 1ua5A1 ILE 101 H 0.08 0.36 -0.26 -0.55 8.25 7.88 1ua5A1 ILE 101 HA 0.27 0.08 0.61 -0.75 4.18 4.39 1ua5A1 ILE 101 HB 0.04 0.16 0.20 -0.04 1.89 2.26 1ua5A1 ILE 101 HG12 0.05 -0.02 0.01 -0.04 1.49 1.49 1ua5A1 ILE 101 HG13 0.10 -0.02 0.01 -0.04 1.21 1.27 1ua5A1 ILE 101 HG23 0.15 -0.01 -0.10 -0.04 0.93 0.93 1ua5A1 ILE 101 HD13 0.08 -0.00 -0.04 -0.04 0.88 0.88 1ua5A1 ARG 102 H -0.01 0.46 0.06 -0.55 8.46 8.42 1ua5A1 ARG 102 HA 0.02 0.07 0.31 -0.75 4.34 3.98 1ua5A1 ARG 102 HB2 -0.06 0.08 0.10 -0.04 1.90 1.97 1ua5A1 ARG 102 HB3 -0.19 -0.04 0.11 -0.04 1.80 1.64 1ua5A1 ARG 102 HG2 -0.05 0.02 -0.04 -0.04 1.67 1.55 1ua5A1 ARG 102 HG3 0.00 -0.05 -0.13 -0.04 1.67 1.46 1ua5A1 ARG 102 HD2 0.02 -0.02 0.03 -0.04 3.22 3.21 1ua5A1 ARG 102 HD3 0.00 0.00 -0.12 -0.04 3.22 3.06 1ua5A1 TYR 103 H -0.04 0.66 0.08 -0.55 8.29 8.45 1ua5A1 TYR 103 HA 0.02 -0.02 0.62 -0.75 4.56 4.42 1ua5A1 TYR 103 HB2 0.04 0.24 0.07 -0.04 3.06 3.38 1ua5A1 TYR 103 HB3 0.03 -0.04 -0.01 -0.04 2.98 2.92 1ua5A1 TYR 103 HD2 0.03 0.01 -0.03 -0.04 7.15 7.11 1ua5A1 TYR 103 HE2 0.02 -0.02 -0.00 -0.04 6.85 6.81 1ua5A1 GLY 104 H 0.16 0.30 -0.56 -0.55 8.43 7.79 1ua5A1 GLY 104 HA2 0.11 -0.03 0.44 -0.51 4.01 4.02 1ua5A1 GLY 104 HA3 0.26 0.20 0.34 -0.51 4.01 4.29 1ua5A1 VAL 105 H -0.12 0.41 -0.30 -0.55 8.24 7.68 1ua5A1 VAL 105 HA -0.63 0.05 0.49 -0.75 4.13 3.30 1ua5A1 VAL 105 HB -0.08 0.16 0.17 -0.04 2.12 2.33 1ua5A1 VAL 105 HG13 -0.15 -0.03 -0.16 -0.04 0.97 0.60 1ua5A1 VAL 105 HG23 -0.26 0.07 0.00 -0.04 0.95 0.72 1ua5A1 SER 106 H 0.03 0.49 0.02 -0.55 8.46 8.46 1ua5A1 SER 106 HA 0.07 -0.01 0.36 -0.75 4.49 4.15 1ua5A1 SER 106 HB2 0.16 0.05 0.19 -0.04 3.95 4.31 1ua5A1 SER 106 HB3 0.16 -0.07 0.05 -0.04 3.93 4.04 1ua5A1 ARG 107 H 0.03 0.58 -0.40 -0.55 8.46 8.11 1ua5A1 ARG 107 HA 0.06 0.00 0.31 -0.75 4.34 3.95 1ua5A1 ARG 107 HB2 0.02 -0.09 0.09 -0.04 1.90 1.88 1ua5A1 ARG 107 HB3 0.04 0.26 0.11 -0.04 1.80 2.18 1ua5A1 ARG 107 HG2 0.04 0.09 0.04 -0.04 1.67 1.80 1ua5A1 ARG 107 HG3 0.03 0.01 -0.28 -0.04 1.67 1.38 1ua5A1 ARG 107 HD2 0.03 -0.06 -0.02 -0.04 3.22 3.13 1ua5A1 ARG 107 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.17 1ua5A1 ILE 108 H -0.01 0.40 -0.33 -0.55 8.25 7.76 1ua5A1 ILE 108 HA 0.08 0.13 0.97 -0.75 4.18 4.61 1ua5A1 ILE 108 HB 0.06 -0.13 0.08 -0.04 1.89 1.87 1ua5A1 ILE 108 HG12 -0.13 0.25 0.14 -0.04 1.49 1.71 1ua5A1 ILE 108 HG13 0.22 -0.07 -0.23 -0.04 1.21 1.09 1ua5A1 ILE 108 HG23 -0.00 0.04 -0.07 -0.04 0.93 0.86 1ua5A1 ILE 108 HD13 -0.17 -0.02 -0.14 -0.04 0.88 0.51 1ua5A1 ALA 109 H 0.05 0.38 -0.10 -0.55 8.40 8.18 1ua5A1 ALA 109 HA -0.09 0.03 0.22 -0.75 4.34 3.75 1ua5A1 ALA 109 HB3 -0.21 0.08 0.09 -0.04 1.41 1.32 1ua5A1 TYR 110 H 0.20 0.21 -0.28 -0.55 8.29 7.87 1ua5A1 TYR 110 HA -0.03 0.04 0.88 -0.75 4.56 4.70 1ua5A1 TYR 110 HB2 -0.01 0.06 -0.01 -0.04 3.06 3.05 1ua5A1 TYR 110 HB3 -0.02 0.01 0.09 -0.04 2.98 3.02 1ua5A1 TYR 110 HD2 -0.05 0.12 -0.05 -0.04 7.15 7.14 1ua5A1 TYR 110 HE2 -0.10 -0.04 0.01 -0.04 6.85 6.68 1ua5A1 SER 111 H 0.14 0.32 -0.23 -0.55 8.46 8.14 1ua5A1 SER 111 HA 0.09 0.06 0.46 -0.75 4.49 4.35 1ua5A1 SER 111 HB2 0.10 0.11 0.11 -0.04 3.95 4.23 1ua5A1 SER 111 HB3 0.13 0.14 0.07 -0.04 3.93 4.23 1ua5A1 LYS 112 H 0.07 0.17 0.21 -0.55 8.42 8.32 1ua5A1 LYS 112 HA 0.07 0.16 0.61 -0.75 4.32 4.41 1ua5A1 LYS 112 HB2 0.05 0.04 0.11 -0.04 1.87 2.02 1ua5A1 LYS 112 HB3 0.05 0.05 0.18 -0.04 1.79 2.03 1ua5A1 LYS 112 HG2 0.05 -0.13 0.14 -0.04 1.46 1.47 1ua5A1 LYS 112 HG3 0.04 0.02 -0.16 -0.04 1.46 1.32 1ua5A1 LYS 112 HD2 0.03 0.02 0.01 -0.04 1.69 1.71 1ua5A1 LYS 112 HD3 0.03 0.03 0.06 -0.04 1.68 1.76 1ua5A1 LYS 112 HE2 0.03 0.02 0.04 -0.04 2.99 3.03 1ua5A1 LYS 112 HE3 0.03 -0.03 0.02 -0.04 2.99 2.97 1ua5A1 ASP 113 H 0.07 0.07 -0.18 -0.55 8.40 7.82 1ua5A1 ASP 113 HA 0.04 0.18 0.60 -0.75 4.63 4.71 1ua5A1 ASP 113 HB2 0.03 0.04 0.08 -0.04 2.71 2.82 1ua5A1 ASP 113 HB3 0.01 -0.04 0.18 -0.04 2.70 2.81 1ua5A1 PHE 114 H 0.20 0.44 -0.67 -0.55 8.34 7.76 1ua5A1 PHE 114 HA -0.00 0.08 0.20 -0.75 4.62 4.15 1ua5A1 PHE 114 HB2 0.01 0.14 0.08 -0.04 3.15 3.35 1ua5A1 PHE 114 HB3 0.03 0.02 0.06 -0.04 3.06 3.12 1ua5A1 PHE 114 HD2 -0.01 0.03 -0.18 -0.04 7.28 7.08 1ua5A1 PHE 114 HE2 -0.14 0.04 -0.07 -0.04 7.38 7.17 1ua5A1 PHE 114 HZ -0.16 0.06 -0.02 -0.04 7.32 7.16 1ua5A1 GLU 115 H 0.05 0.16 -0.23 -0.55 8.60 8.04 1ua5A1 GLU 115 HA -0.54 0.11 0.31 -0.75 4.29 3.41 1ua5A1 GLU 115 HB2 0.09 0.03 0.10 -0.04 2.09 2.27 1ua5A1 GLU 115 HB3 -0.01 0.00 -0.00 -0.04 1.99 1.93 1ua5A1 GLU 115 HG2 0.06 0.02 0.02 -0.04 2.34 2.40 1ua5A1 GLU 115 HG3 -0.01 0.01 0.04 -0.04 2.34 2.33 1ua5A1 THR 116 H -0.09 0.17 -0.14 -0.55 8.28 7.68 1ua5A1 THR 116 HA -0.08 0.12 0.72 -0.75 4.39 4.40 1ua5A1 THR 116 HB -0.03 0.00 0.04 -0.04 4.32 4.29 1ua5A1 THR 116 HG23 -0.02 -0.00 0.03 -0.04 1.22 1.19 1ua5A1 LEU 117 H -0.14 0.48 -0.06 -0.55 8.37 8.10 1ua5A1 LEU 117 HA -0.04 0.02 0.49 -0.75 4.35 4.07 1ua5A1 LEU 117 HB2 -0.08 0.13 0.09 -0.04 1.64 1.74 1ua5A1 LEU 117 HB3 -0.05 0.02 -0.03 -0.04 1.64 1.53 1ua5A1 LEU 117 HG 0.01 0.02 0.01 -0.04 1.64 1.65 1ua5A1 LEU 117 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1ua5A1 LEU 117 HD23 0.02 0.01 -0.06 -0.04 0.89 0.81 1ua5A1 LYS 118 H -0.44 0.52 -0.20 -0.55 8.42 7.75 1ua5A1 LYS 118 HA -0.18 0.01 0.43 -0.75 4.32 3.82 1ua5A1 LYS 118 HB2 -1.20 0.07 0.10 -0.04 1.87 0.80 1ua5A1 LYS 118 HB3 -0.39 0.25 0.11 -0.04 1.79 1.72 1ua5A1 LYS 118 HG2 -0.07 -0.06 -0.13 -0.04 1.46 1.16 1ua5A1 LYS 118 HG3 -0.13 -0.02 0.03 -0.04 1.46 1.29 1ua5A1 LYS 118 HD2 -0.19 -0.04 0.04 -0.04 1.69 1.47 1ua5A1 LYS 118 HD3 -0.07 -0.01 0.00 -0.04 1.68 1.56 1ua5A1 LYS 118 HE2 0.09 0.07 0.06 -0.04 2.99 3.17 1ua5A1 LYS 118 HE3 0.25 -0.03 0.07 -0.04 2.99 3.23 1ua5A1 VAL 119 H -0.11 0.29 -0.37 -0.55 8.24 7.50 1ua5A1 VAL 119 HA -0.03 0.05 0.37 -0.75 4.13 3.77 1ua5A1 VAL 119 HB -0.04 0.19 0.19 -0.04 2.12 2.42 1ua5A1 VAL 119 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 1ua5A1 VAL 119 HG23 -0.04 0.03 0.09 -0.04 0.95 0.99 1ua5A1 ASP 120 H -0.01 0.29 -0.18 -0.55 8.40 7.95 1ua5A1 ASP 120 HA -0.00 0.04 0.40 -0.75 4.63 4.31 1ua5A1 ASP 120 HB2 0.03 0.13 0.10 -0.04 2.71 2.93 1ua5A1 ASP 120 HB3 0.02 -0.03 0.06 -0.04 2.70 2.71 1ua5A1 PHE 121 H 0.13 0.39 -0.25 -0.55 8.34 8.05 1ua5A1 PHE 121 HA -0.02 0.05 0.63 -0.75 4.62 4.53 1ua5A1 PHE 121 HB2 -0.03 0.03 0.08 -0.04 3.15 3.18 1ua5A1 PHE 121 HB3 -0.07 0.09 0.15 -0.04 3.06 3.20 1ua5A1 PHE 121 HD2 -0.02 0.03 -0.07 -0.04 7.28 7.17 1ua5A1 PHE 121 HE2 -0.01 0.02 -0.00 -0.04 7.38 7.35 1ua5A1 PHE 121 HZ -0.00 0.01 0.02 -0.04 7.32 7.30 1ua5A1 LEU 122 H 0.07 0.58 -0.01 -0.55 8.37 8.47 1ua5A1 LEU 122 HA -0.19 0.02 0.53 -0.75 4.35 3.96 1ua5A1 LEU 122 HB2 0.01 0.11 0.11 -0.04 1.64 1.83 1ua5A1 LEU 122 HB3 0.00 -0.04 0.06 -0.04 1.64 1.61 1ua5A1 LEU 122 HG 0.14 0.11 0.07 -0.04 1.64 1.92 1ua5A1 LEU 122 HD13 0.05 0.00 -0.05 -0.04 0.93 0.89 1ua5A1 LEU 122 HD23 0.11 -0.02 -0.03 -0.04 0.89 0.92 1ua5A1 SER 123 H -0.05 0.30 -0.35 -0.55 8.46 7.81 1ua5A1 SER 123 HA -0.04 0.07 0.64 -0.75 4.49 4.41 1ua5A1 SER 123 HB2 -0.03 0.13 0.17 -0.04 3.95 4.19 1ua5A1 SER 123 HB3 -0.03 0.00 -0.04 -0.04 3.93 3.82 1ua5A1 LYS 124 H -0.13 0.32 -0.17 -0.55 8.42 7.88 1ua5A1 LYS 124 HA -0.07 0.03 0.54 -0.75 4.32 4.07 1ua5A1 LYS 124 HB2 -0.23 0.18 0.15 -0.04 1.87 1.93 1ua5A1 LYS 124 HB3 -0.10 -0.10 0.04 -0.04 1.79 1.59 1ua5A1 LYS 124 HG2 -0.03 -0.08 0.06 -0.04 1.46 1.37 1ua5A1 LYS 124 HG3 -0.05 0.09 0.14 -0.04 1.46 1.61 1ua5A1 LYS 124 HD2 0.02 -0.07 0.02 -0.04 1.69 1.62 1ua5A1 LYS 124 HD3 0.02 0.08 0.08 -0.04 1.68 1.83 1ua5A1 LYS 124 HE2 -0.04 0.01 0.02 -0.04 2.99 2.94 1ua5A1 LYS 124 HE3 0.02 -0.05 0.01 -0.04 2.99 2.93 1ua5A1 LEU 125 H -0.30 0.28 -0.24 -0.55 8.37 7.57 1ua5A1 LEU 125 HA -0.28 -0.05 0.21 -0.75 4.35 3.48 1ua5A1 LEU 125 HB2 -0.77 0.11 0.10 -0.04 1.64 1.03 1ua5A1 LEU 125 HB3 -0.23 0.12 0.12 -0.04 1.64 1.61 1ua5A1 LEU 125 HG -0.09 -0.03 -0.19 -0.04 1.64 1.30 1ua5A1 LEU 125 HD13 -0.12 -0.03 0.02 -0.04 0.93 0.77 1ua5A1 LEU 125 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 1ua5A1 PRO 126 HA 0.11 0.04 0.59 -0.51 4.44 4.66 1ua5A1 PRO 126 HB2 0.06 0.03 -0.02 -0.04 2.28 2.31 1ua5A1 PRO 126 HB3 0.20 -0.00 0.06 -0.04 2.02 2.24 1ua5A1 PRO 126 HG2 0.02 0.09 0.05 -0.04 2.03 2.15 1ua5A1 PRO 126 HG3 0.07 0.02 0.06 -0.04 2.03 2.14 1ua5A1 PRO 126 HD2 -0.06 0.24 -0.57 -0.04 3.68 3.25 1ua5A1 PRO 126 HD3 -0.07 0.22 0.00 -0.04 3.65 3.77 1ua5A1 GLU 127 H -0.03 0.41 -0.13 -0.55 8.60 8.30 1ua5A1 GLU 127 HA -0.01 0.04 0.51 -0.75 4.29 4.07 1ua5A1 GLU 127 HB2 -0.05 0.19 0.15 -0.04 2.09 2.34 1ua5A1 GLU 127 HB3 -0.04 -0.05 0.01 -0.04 1.99 1.88 1ua5A1 GLU 127 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 1ua5A1 GLU 127 HG3 -0.02 0.03 0.08 -0.04 2.34 2.40 1ua5A1 MET 128 H -0.08 0.33 -0.21 -0.55 8.47 7.96 1ua5A1 MET 128 HA -0.08 0.04 0.43 -0.75 4.52 4.16 1ua5A1 MET 128 HB2 -0.07 0.16 0.14 -0.04 2.15 2.33 1ua5A1 MET 128 HB3 0.03 -0.02 0.00 -0.04 2.03 1.99 1ua5A1 MET 128 HG2 -0.03 -0.04 -0.01 -0.04 2.63 2.51 1ua5A1 MET 128 HG3 -0.07 0.10 -0.03 -0.04 2.56 2.51 1ua5A1 MET 128 HE3 -0.22 0.01 -0.14 -0.04 2.10 1.71 1ua5A1 LEU 129 H -0.15 0.63 0.01 -0.55 8.37 8.32 1ua5A1 LEU 129 HA -0.05 0.01 0.42 -0.75 4.35 3.98 1ua5A1 LEU 129 HB2 -0.73 0.09 0.13 -0.04 1.64 1.09 1ua5A1 LEU 129 HB3 -0.83 -0.07 0.03 -0.04 1.64 0.73 1ua5A1 LEU 129 HG -0.14 0.18 0.05 -0.04 1.64 1.69 1ua5A1 LEU 129 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 1ua5A1 LEU 129 HD23 -0.10 -0.03 -0.04 -0.04 0.89 0.68 1ua5A1 LYS 130 H -0.21 0.48 -0.35 -0.55 8.42 7.78 1ua5A1 LYS 130 HA -0.13 -0.01 0.37 -0.75 4.32 3.80 1ua5A1 LYS 130 HB2 0.08 0.23 0.16 -0.04 1.87 2.29 1ua5A1 LYS 130 HB3 -0.02 0.08 0.04 -0.04 1.79 1.84 1ua5A1 LYS 130 HG2 0.08 -0.09 0.07 -0.04 1.46 1.49 1ua5A1 LYS 130 HG3 0.25 0.02 0.03 -0.04 1.46 1.71 1ua5A1 LYS 130 HD2 0.05 0.01 -0.01 -0.04 1.69 1.70 1ua5A1 LYS 130 HD3 0.01 0.00 -0.06 -0.04 1.68 1.60 1ua5A1 LYS 130 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 1ua5A1 LYS 130 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.93 1ua5A1 MET 131 H -0.16 0.40 -0.32 -0.55 8.47 7.84 1ua5A1 MET 131 HA -0.15 0.03 0.46 -0.75 4.52 4.11 1ua5A1 MET 131 HB2 -0.42 0.18 0.16 -0.04 2.15 2.03 1ua5A1 MET 131 HB3 -0.37 -0.05 0.04 -0.04 2.03 1.61 1ua5A1 MET 131 HG2 -0.14 -0.06 0.05 -0.04 2.63 2.44 1ua5A1 MET 131 HG3 -0.14 0.18 0.11 -0.04 2.56 2.67 1ua5A1 MET 131 HE3 -0.20 0.04 0.08 -0.04 2.10 1.98 1ua5A1 PHE 132 H -0.16 0.31 -0.19 -0.55 8.34 7.74 1ua5A1 PHE 132 HA -0.14 0.03 0.46 -0.75 4.62 4.21 1ua5A1 PHE 132 HB2 -0.22 0.15 0.13 -0.04 3.15 3.17 1ua5A1 PHE 132 HB3 -0.24 -0.03 -0.01 -0.04 3.06 2.73 1ua5A1 PHE 132 HD2 -0.17 0.04 0.00 -0.04 7.28 7.11 1ua5A1 PHE 132 HE2 -0.10 0.02 -0.09 -0.04 7.38 7.17 1ua5A1 PHE 132 HZ -0.08 -0.07 -0.27 -0.04 7.32 6.86 1ua5A1 GLU 133 H -0.07 0.44 -0.18 -0.55 8.60 8.24 1ua5A1 GLU 133 HA 0.00 -0.00 0.34 -0.75 4.29 3.87 1ua5A1 GLU 133 HB2 -0.03 0.00 0.04 -0.04 2.09 2.06 1ua5A1 GLU 133 HB3 0.04 0.11 0.12 -0.04 1.99 2.22 1ua5A1 GLU 133 HG2 0.29 0.06 -0.03 -0.04 2.34 2.61 1ua5A1 GLU 133 HG3 0.09 0.05 -0.20 -0.04 2.34 2.23 1ua5A1 ASP 134 H -0.04 0.51 -0.20 -0.55 8.40 8.13 1ua5A1 ASP 134 HA -0.02 0.03 0.48 -0.75 4.63 4.37 1ua5A1 ASP 134 HB2 -0.06 0.14 0.18 -0.04 2.71 2.93 1ua5A1 ASP 134 HB3 -0.04 -0.06 -0.03 -0.04 2.70 2.53 1ua5A1 ARG 135 H -0.07 0.48 -0.11 -0.55 8.46 8.21 1ua5A1 ARG 135 HA -0.04 -0.01 0.43 -0.75 4.34 3.96 1ua5A1 ARG 135 HB2 -0.09 -0.03 0.11 -0.04 1.90 1.85 1ua5A1 ARG 135 HB3 -0.04 0.05 0.12 -0.04 1.80 1.89 1ua5A1 ARG 135 HG2 -0.01 0.03 -0.16 -0.04 1.67 1.48 1ua5A1 ARG 135 HG3 -0.02 -0.04 0.07 -0.04 1.67 1.64 1ua5A1 ARG 135 HD2 -0.06 -0.07 0.01 -0.04 3.22 3.06 1ua5A1 ARG 135 HD3 -0.01 0.12 0.07 -0.04 3.22 3.36 1ua5A1 LEU 136 H -0.03 0.36 -0.45 -0.55 8.37 7.71 1ua5A1 LEU 136 HA -0.01 0.19 0.46 -0.75 4.35 4.24 1ua5A1 LEU 136 HB2 -0.02 -0.02 0.02 -0.04 1.64 1.57 1ua5A1 LEU 136 HB3 -0.01 0.04 0.12 -0.04 1.64 1.75 1ua5A1 LEU 136 HG -0.09 0.08 -0.04 -0.04 1.64 1.55 1ua5A1 LEU 136 HD13 -0.25 -0.04 -0.11 -0.04 0.93 0.49 1ua5A1 LEU 136 HD23 -0.10 0.02 -0.30 -0.04 0.89 0.47 1ua5A1 CYS 137 H -0.02 0.35 -0.70 -0.55 8.50 7.59 1ua5A1 CYS 137 HA -0.06 0.06 0.42 -0.75 4.58 4.24 1ua5A1 CYS 137 HB2 -0.04 0.12 0.13 -0.04 2.97 3.14 1ua5A1 CYS 137 HB3 -0.04 -0.10 0.12 -0.04 2.97 2.91 1ua5A1 HIS 138 H 0.04 0.17 -0.05 -0.55 8.41 8.03 1ua5A1 HIS 138 HA -0.02 0.16 0.59 -0.75 4.63 4.61 1ua5A1 HIS 138 HB2 -0.01 -0.03 0.12 -0.04 3.26 3.30 1ua5A1 HIS 138 HB3 -0.01 -0.03 0.16 -0.04 3.20 3.27 1ua5A1 HIS 138 HD2 -0.01 -0.03 -0.01 -0.04 6.97 6.88 1ua5A1 HIS 138 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.69 1ua5A1 LYS 139 H 0.05 0.34 -0.49 -0.55 8.42 7.76 1ua5A1 LYS 139 HA 0.02 -0.10 0.39 -0.75 4.32 3.87 1ua5A1 LYS 139 HB2 0.02 0.06 -0.37 -0.04 1.87 1.54 1ua5A1 LYS 139 HB3 0.01 0.10 -0.01 -0.04 1.79 1.84 1ua5A1 LYS 139 HG2 0.03 -0.08 -0.06 -0.04 1.46 1.31 1ua5A1 LYS 139 HG3 0.02 -0.10 0.10 -0.04 1.46 1.44 1ua5A1 LYS 139 HD2 0.01 0.19 0.02 -0.04 1.69 1.87 1ua5A1 LYS 139 HD3 0.01 0.11 -0.06 -0.04 1.68 1.70 1ua5A1 LYS 139 HE2 0.01 -0.09 -0.08 -0.04 2.99 2.79 1ua5A1 LYS 139 HE3 0.01 0.04 0.03 -0.04 2.99 3.03 1ua5A1 THR 140 H -0.04 0.03 -0.04 -0.55 8.28 7.68 1ua5A1 THR 140 HA -0.14 0.07 0.24 -0.75 4.39 3.80 1ua5A1 THR 140 HB -0.21 0.01 0.02 -0.04 4.32 4.11 1ua5A1 THR 140 HG23 -0.63 0.00 -0.12 -0.04 1.22 0.43 1ua5A1 TYR 141 H 0.02 0.40 0.00 -0.55 8.29 8.16 1ua5A1 TYR 141 HA 0.21 0.19 0.73 -0.75 4.56 4.94 1ua5A1 TYR 141 HB2 0.00 0.19 -0.21 -0.04 3.06 3.00 1ua5A1 TYR 141 HB3 0.03 -0.22 0.06 -0.04 2.98 2.81 1ua5A1 TYR 141 HD2 -0.02 0.02 -0.27 -0.04 7.15 6.84 1ua5A1 TYR 141 HE2 -0.12 0.06 -0.09 -0.04 6.85 6.66 1ua5A1 LEU 142 H 0.21 0.07 0.07 -0.55 8.37 8.18 1ua5A1 LEU 142 HA 0.00 0.18 0.32 -0.75 4.35 4.10 1ua5A1 LEU 142 HB2 0.01 -0.11 0.08 -0.04 1.64 1.58 1ua5A1 LEU 142 HB3 -0.00 0.00 -0.09 -0.04 1.64 1.51 1ua5A1 LEU 142 HG 0.08 0.01 -0.02 -0.04 1.64 1.66 1ua5A1 LEU 142 HD13 -0.16 0.03 -0.04 -0.04 0.93 0.72 1ua5A1 LEU 142 HD23 -0.16 -0.03 -0.13 -0.04 0.89 0.53 1ua5A1 ASN 143 H 0.07 0.07 -0.29 -0.55 8.53 7.83 1ua5A1 ASN 143 HA 0.02 0.26 0.81 -0.75 4.76 5.09 1ua5A1 ASN 143 HB2 -0.01 -0.10 -0.06 -0.04 2.88 2.66 1ua5A1 ASN 143 HB3 0.03 0.09 -0.02 -0.04 2.79 2.85 1ua5A1 ASN 143 HD21 0.02 -0.06 0.02 -0.04 7.03 6.97 1ua5A1 ASN 143 HD22 0.03 0.04 -0.01 -0.04 7.74 7.76 1ua5A1 GLY 144 H 0.07 0.44 -0.44 -0.55 8.43 7.96 1ua5A1 GLY 144 HA2 0.03 0.07 0.27 -0.51 4.01 3.87 1ua5A1 GLY 144 HA3 0.03 0.15 0.89 -0.51 4.01 4.57 1ua5A1 ASP 145 H -0.02 0.21 0.14 -0.55 8.40 8.17 1ua5A1 ASP 145 HA -0.00 0.03 0.21 -0.75 4.63 4.12 1ua5A1 ASP 145 HB2 -0.28 0.03 0.07 -0.04 2.71 2.48 1ua5A1 ASP 145 HB3 -0.25 0.04 0.09 -0.04 2.70 2.54 1ua5A1 HIS 146 H 0.08 0.11 -0.44 -0.55 8.41 7.61 1ua5A1 HIS 146 HA 0.02 0.19 0.97 -0.75 4.63 5.06 1ua5A1 HIS 146 HB2 0.02 -0.04 -0.04 -0.04 3.26 3.17 1ua5A1 HIS 146 HB3 0.01 0.15 -0.01 -0.04 3.20 3.31 1ua5A1 HIS 146 HD2 0.03 -0.03 -0.06 -0.04 6.97 6.88 1ua5A1 HIS 146 HE1 0.05 0.01 -0.03 -0.04 7.75 7.74 1ua5A1 VAL 147 H -0.29 0.17 0.10 -0.55 8.24 7.67 1ua5A1 VAL 147 HA -0.54 -0.06 0.56 -0.75 4.13 3.33 1ua5A1 VAL 147 HB -0.42 0.03 0.11 -0.04 2.12 1.80 1ua5A1 VAL 147 HG13 -0.77 0.00 -0.21 -0.04 0.97 -0.05 1ua5A1 VAL 147 HG23 -1.10 0.01 0.04 -0.04 0.95 -0.14 1ua5A1 THR 148 H -0.22 0.05 0.24 -0.55 8.28 7.80 1ua5A1 THR 148 HA -0.04 0.26 0.46 -0.75 4.39 4.31 1ua5A1 THR 148 HB -0.11 -0.02 0.16 -0.04 4.32 4.31 1ua5A1 THR 148 HG23 -0.01 0.07 -0.13 -0.04 1.22 1.11 1ua5A1 HIS 149 H 0.02 0.25 0.11 -0.55 8.41 8.24 1ua5A1 HIS 149 HA 0.08 0.08 0.21 -0.75 4.63 4.25 1ua5A1 HIS 149 HB2 0.04 0.01 0.01 -0.04 3.26 3.28 1ua5A1 HIS 149 HB3 0.02 0.07 0.06 -0.04 3.20 3.30 1ua5A1 HIS 149 HD2 -0.00 -0.06 -0.26 -0.04 6.97 6.60 1ua5A1 HIS 149 HE1 -0.00 0.05 -0.03 -0.04 7.75 7.72 1ua5A1 PRO 150 HA -0.06 0.05 0.54 -0.51 4.44 4.47 1ua5A1 PRO 150 HB2 -0.12 0.04 -0.12 -0.04 2.28 2.04 1ua5A1 PRO 150 HB3 -0.10 0.06 -0.09 -0.04 2.02 1.85 1ua5A1 PRO 150 HG2 -0.29 0.11 0.05 -0.04 2.03 1.86 1ua5A1 PRO 150 HG3 -0.55 0.07 0.03 -0.04 2.03 1.54 1ua5A1 PRO 150 HD2 -0.33 0.05 -0.21 -0.04 3.68 3.15 1ua5A1 PRO 150 HD3 -1.31 0.08 0.09 -0.04 3.65 2.47 1ua5A1 ASP 151 H -0.19 0.41 -0.25 -0.55 8.40 7.83 1ua5A1 ASP 151 HA 0.15 0.07 0.61 -0.75 4.63 4.70 1ua5A1 ASP 151 HB2 -0.64 0.20 0.17 -0.04 2.71 2.40 1ua5A1 ASP 151 HB3 -0.28 0.06 0.02 -0.04 2.70 2.45 1ua5A1 PHE 152 H -0.24 0.33 -0.11 -0.55 8.34 7.77 1ua5A1 PHE 152 HA 0.04 0.10 0.56 -0.75 4.62 4.57 1ua5A1 PHE 152 HB2 -0.02 0.13 0.14 -0.04 3.15 3.36 1ua5A1 PHE 152 HB3 -0.02 -0.00 0.09 -0.04 3.06 3.09 1ua5A1 PHE 152 HD2 -0.14 -0.00 -0.02 -0.04 7.28 7.07 1ua5A1 PHE 152 HE2 -0.29 0.04 -0.08 -0.04 7.38 7.01 1ua5A1 PHE 152 HZ -0.80 0.03 -0.05 -0.04 7.32 6.46 1ua5A1 MET 153 H 0.11 0.33 -0.09 -0.55 8.47 8.28 1ua5A1 MET 153 HA 0.07 0.04 0.53 -0.75 4.52 4.41 1ua5A1 MET 153 HB2 0.00 0.13 0.16 -0.04 2.15 2.40 1ua5A1 MET 153 HB3 -0.01 -0.01 -0.01 -0.04 2.03 1.96 1ua5A1 MET 153 HG2 0.06 -0.01 -0.01 -0.04 2.63 2.63 1ua5A1 MET 153 HG3 0.14 0.15 -0.01 -0.04 2.56 2.79 1ua5A1 MET 153 HE3 -0.02 0.02 0.02 -0.04 2.10 2.09 1ua5A1 LEU 154 H 0.02 0.40 -0.32 -0.55 8.37 7.93 1ua5A1 LEU 154 HA -0.19 0.03 0.46 -0.75 4.35 3.90 1ua5A1 LEU 154 HB2 -0.22 0.15 0.18 -0.04 1.64 1.71 1ua5A1 LEU 154 HB3 0.04 0.09 0.09 -0.04 1.64 1.82 1ua5A1 LEU 154 HG -1.04 -0.00 0.02 -0.04 1.64 0.58 1ua5A1 LEU 154 HD13 -0.82 -0.00 -0.04 -0.04 0.93 0.02 1ua5A1 LEU 154 HD23 -0.51 -0.02 0.01 -0.04 0.89 0.33 1ua5A1 TYR 155 H 0.31 0.53 -0.09 -0.55 8.29 8.49 1ua5A1 TYR 155 HA 0.16 0.02 0.39 -0.75 4.56 4.37 1ua5A1 TYR 155 HB2 0.06 0.05 0.13 -0.04 3.06 3.26 1ua5A1 TYR 155 HB3 0.15 0.07 0.17 -0.04 2.98 3.33 1ua5A1 TYR 155 HD2 0.05 0.00 -0.08 -0.04 7.15 7.09 1ua5A1 TYR 155 HE2 0.07 0.07 -0.05 -0.04 6.85 6.90 1ua5A1 ASP 156 H 0.21 0.41 -0.38 -0.55 8.40 8.08 1ua5A1 ASP 156 HA 0.06 0.05 0.35 -0.75 4.63 4.34 1ua5A1 ASP 156 HB2 0.17 0.02 0.06 -0.04 2.71 2.91 1ua5A1 ASP 156 HB3 0.08 0.09 0.14 -0.04 2.70 2.97 1ua5A1 ALA 157 H -0.00 0.43 -0.20 -0.55 8.40 8.08 1ua5A1 ALA 157 HA 0.01 -0.01 0.40 -0.75 4.34 3.98 1ua5A1 ALA 157 HB3 -0.05 0.01 0.11 -0.04 1.41 1.45 1ua5A1 LEU 158 H -0.06 0.60 -0.18 -0.55 8.37 8.19 1ua5A1 LEU 158 HA -0.01 0.00 0.45 -0.75 4.35 4.04 1ua5A1 LEU 158 HB2 -0.09 0.10 0.12 -0.04 1.64 1.73 1ua5A1 LEU 158 HB3 -0.02 -0.03 -0.04 -0.04 1.64 1.50 1ua5A1 LEU 158 HG -0.08 0.14 0.02 -0.04 1.64 1.68 1ua5A1 LEU 158 HD13 0.11 -0.01 -0.08 -0.04 0.93 0.90 1ua5A1 LEU 158 HD23 -0.06 -0.02 -0.06 -0.04 0.89 0.71 1ua5A1 ASP 159 H -0.19 0.60 -0.06 -0.55 8.40 8.20 1ua5A1 ASP 159 HA -0.04 0.01 0.40 -0.75 4.63 4.25 1ua5A1 ASP 159 HB2 -0.33 0.03 0.12 -0.04 2.71 2.48 1ua5A1 ASP 159 HB3 -0.05 0.13 0.19 -0.04 2.70 2.94 1ua5A1 VAL 160 H 0.07 0.55 -0.14 -0.55 8.24 8.17 1ua5A1 VAL 160 HA 0.28 0.02 0.42 -0.75 4.13 4.09 1ua5A1 VAL 160 HB 0.09 0.09 0.17 -0.04 2.12 2.42 1ua5A1 VAL 160 HG13 0.18 -0.02 -0.15 -0.04 0.97 0.94 1ua5A1 VAL 160 HG23 0.03 0.03 0.06 -0.04 0.95 1.02 1ua5A1 VAL 161 H 0.12 0.60 -0.07 -0.55 8.24 8.34 1ua5A1 VAL 161 HA 0.17 -0.05 0.40 -0.75 4.13 3.90 1ua5A1 VAL 161 HB 0.11 0.29 0.19 -0.04 2.12 2.67 1ua5A1 VAL 161 HG13 0.07 0.01 -0.08 -0.04 0.97 0.93 1ua5A1 VAL 161 HG23 0.24 -0.03 0.03 -0.04 0.95 1.15 1ua5A1 LEU 162 H 0.11 0.45 -0.51 -0.55 8.37 7.88 1ua5A1 LEU 162 HA 0.07 0.12 0.40 -0.75 4.35 4.18 1ua5A1 LEU 162 HB2 -0.00 0.26 0.10 -0.04 1.64 1.96 1ua5A1 LEU 162 HB3 -0.10 -0.01 -0.13 -0.04 1.64 1.35 1ua5A1 LEU 162 HG -0.03 -0.02 -0.00 -0.04 1.64 1.55 1ua5A1 LEU 162 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 1ua5A1 LEU 162 HD23 -0.00 0.00 -0.12 -0.04 0.89 0.73 1ua5A1 TYR 163 H 0.33 0.39 -0.16 -0.55 8.29 8.29 1ua5A1 TYR 163 HA 0.17 0.07 0.68 -0.75 4.56 4.73 1ua5A1 TYR 163 HB2 0.30 0.17 0.19 -0.04 3.06 3.67 1ua5A1 TYR 163 HB3 0.26 -0.08 -0.02 -0.04 2.98 3.09 1ua5A1 TYR 163 HD2 0.15 0.07 0.08 -0.04 7.15 7.41 1ua5A1 TYR 163 HE2 0.09 -0.03 -0.02 -0.04 6.85 6.86 1ua5A1 MET 164 H 0.43 0.30 -0.13 -0.55 8.47 8.53 1ua5A1 MET 164 HA 0.43 0.00 0.48 -0.75 4.52 4.67 1ua5A1 MET 164 HB2 -0.20 -0.05 0.08 -0.04 2.15 1.94 1ua5A1 MET 164 HB3 0.12 0.17 0.11 -0.04 2.03 2.40 1ua5A1 MET 164 HG2 0.09 0.01 -0.14 -0.04 2.63 2.55 1ua5A1 MET 164 HG3 0.04 -0.04 0.07 -0.04 2.56 2.60 1ua5A1 MET 164 HE3 -0.82 -0.01 -0.02 -0.04 2.10 1.21 1ua5A1 ASP 165 H 0.16 0.30 -0.53 -0.55 8.40 7.78 1ua5A1 ASP 165 HA 0.10 0.13 0.61 -0.75 4.63 4.71 1ua5A1 ASP 165 HB2 0.09 0.12 -0.16 -0.04 2.71 2.71 1ua5A1 ASP 165 HB3 0.09 0.03 0.06 -0.04 2.70 2.84 1ua5A1 PRO 166 HA 0.02 0.22 0.52 -0.51 4.44 4.69 1ua5A1 PRO 166 HB2 0.02 -0.04 -0.01 -0.04 2.28 2.21 1ua5A1 PRO 166 HB3 -0.00 0.03 0.15 -0.04 2.02 2.15 1ua5A1 PRO 166 HG2 0.04 -0.02 0.07 -0.04 2.03 2.08 1ua5A1 PRO 166 HG3 0.04 0.13 0.11 -0.04 2.03 2.27 1ua5A1 PRO 166 HD2 0.06 0.03 0.15 -0.04 3.68 3.88 1ua5A1 PRO 166 HD3 0.10 0.28 -0.05 -0.04 3.65 3.93 1ua5A1 MET 167 H 0.04 0.09 -0.49 -0.55 8.47 7.57 1ua5A1 MET 167 HA 0.02 0.19 0.78 -0.75 4.52 4.77 1ua5A1 MET 167 HB2 0.02 0.04 -0.03 -0.04 2.15 2.14 1ua5A1 MET 167 HB3 0.01 -0.01 0.12 -0.04 2.03 2.11 1ua5A1 MET 167 HG2 0.02 0.02 -0.18 -0.04 2.63 2.44 1ua5A1 MET 167 HG3 0.03 0.02 -0.02 -0.04 2.56 2.55 1ua5A1 MET 167 HE3 0.00 0.00 -0.02 -0.04 2.10 2.05 1ua5A1 CYS 168 H 0.06 0.57 -0.15 -0.55 8.50 8.43 1ua5A1 CYS 168 HA 0.08 0.06 0.22 -0.75 4.58 4.19 1ua5A1 CYS 168 HB2 0.08 -0.04 0.10 -0.04 2.97 3.07 1ua5A1 CYS 168 HB3 0.07 0.06 0.12 -0.04 2.97 3.18 1ua5A1 LEU 169 H 0.08 0.14 -0.52 -0.55 8.37 7.53 1ua5A1 LEU 169 HA 0.33 0.18 0.81 -0.75 4.35 4.91 1ua5A1 LEU 169 HB2 0.07 0.06 -0.04 -0.04 1.64 1.69 1ua5A1 LEU 169 HB3 0.09 -0.00 0.01 -0.04 1.64 1.70 1ua5A1 LEU 169 HG 0.12 -0.06 -0.05 -0.04 1.64 1.62 1ua5A1 LEU 169 HD13 0.08 0.04 -0.21 -0.04 0.93 0.80 1ua5A1 LEU 169 HD23 0.05 0.01 -0.11 -0.04 0.89 0.80 1ua5A1 ASP 170 H 0.03 0.50 -0.12 -0.55 8.40 8.26 1ua5A1 ASP 170 HA -0.01 0.08 0.28 -0.75 4.63 4.22 1ua5A1 ASP 170 HB2 -0.03 0.11 0.11 -0.04 2.71 2.86 1ua5A1 ASP 170 HB3 -0.04 -0.01 0.06 -0.04 2.70 2.67 1ua5A1 ALA 171 H -0.22 0.12 -0.38 -0.55 8.40 7.37 1ua5A1 ALA 171 HA -0.27 0.17 0.72 -0.75 4.34 4.21 1ua5A1 ALA 171 HB3 -0.69 0.01 0.03 -0.04 1.41 0.72 1ua5A1 PHE 172 H -0.05 0.47 -0.54 -0.55 8.34 7.66 1ua5A1 PHE 172 HA -0.00 0.18 0.77 -0.75 4.62 4.82 1ua5A1 PHE 172 HB2 0.01 0.04 0.14 -0.04 3.15 3.29 1ua5A1 PHE 172 HB3 0.01 -0.09 0.07 -0.04 3.06 3.00 1ua5A1 PHE 172 HD2 -0.00 0.05 -0.02 -0.04 7.28 7.26 1ua5A1 PHE 172 HE2 -0.01 0.03 -0.02 -0.04 7.38 7.34 1ua5A1 PHE 172 HZ -0.02 0.03 0.01 -0.04 7.32 7.31 1ua5A1 PRO 173 HA 0.05 0.09 0.44 -0.51 4.44 4.51 1ua5A1 PRO 173 HB2 0.02 0.06 -0.03 -0.04 2.28 2.28 1ua5A1 PRO 173 HB3 0.01 0.07 0.07 -0.04 2.02 2.13 1ua5A1 PRO 173 HG2 0.02 0.00 0.09 -0.04 2.03 2.10 1ua5A1 PRO 173 HG3 -0.01 0.08 0.03 -0.04 2.03 2.09 1ua5A1 PRO 173 HD2 0.02 0.22 0.14 -0.04 3.68 4.02 1ua5A1 PRO 173 HD3 -0.04 0.19 -0.25 -0.04 3.65 3.51 1ua5A1 LYS 174 H 0.07 0.19 -0.10 -0.55 8.42 8.03 1ua5A1 LYS 174 HA 0.04 0.10 0.48 -0.75 4.32 4.19 1ua5A1 LYS 174 HB2 0.05 -0.03 0.03 -0.04 1.87 1.88 1ua5A1 LYS 174 HB3 0.02 0.16 0.05 -0.04 1.79 1.99 1ua5A1 LYS 174 HG2 -0.00 0.02 0.06 -0.04 1.46 1.50 1ua5A1 LYS 174 HG3 0.01 -0.13 0.04 -0.04 1.46 1.34 1ua5A1 LYS 174 HD2 -0.00 0.18 -0.12 -0.04 1.69 1.71 1ua5A1 LYS 174 HD3 -0.03 0.23 0.06 -0.04 1.68 1.89 1ua5A1 LYS 174 HE2 -0.06 -0.01 0.03 -0.04 2.99 2.91 1ua5A1 LYS 174 HE3 -0.01 -0.10 0.00 -0.04 2.99 2.85 1ua5A1 LEU 175 H 0.11 0.20 -0.40 -0.55 8.37 7.73 1ua5A1 LEU 175 HA 0.07 0.11 0.60 -0.75 4.35 4.37 1ua5A1 LEU 175 HB2 0.10 -0.00 0.08 -0.04 1.64 1.79 1ua5A1 LEU 175 HB3 0.07 0.05 -0.05 -0.04 1.64 1.67 1ua5A1 LEU 175 HG -0.08 -0.01 -0.03 -0.04 1.64 1.47 1ua5A1 LEU 175 HD13 -0.14 -0.01 -0.14 -0.04 0.93 0.60 1ua5A1 LEU 175 HD23 -0.23 -0.00 -0.01 -0.04 0.89 0.60 1ua5A1 VAL 176 H 0.10 0.50 0.06 -0.55 8.24 8.36 1ua5A1 VAL 176 HA 0.08 0.03 0.50 -0.75 4.13 3.99 1ua5A1 VAL 176 HB 0.06 0.14 0.18 -0.04 2.12 2.46 1ua5A1 VAL 176 HG13 0.04 -0.01 -0.13 -0.04 0.97 0.83 1ua5A1 VAL 176 HG23 0.07 0.04 -0.00 -0.04 0.95 1.01 1ua5A1 CYS 177 H 0.09 0.29 -0.44 -0.55 8.50 7.89 1ua5A1 CYS 177 HA 0.04 0.04 0.38 -0.75 4.58 4.28 1ua5A1 CYS 177 HB2 0.04 0.11 0.10 -0.04 2.97 3.17 1ua5A1 CYS 177 HB3 0.06 0.12 0.11 -0.04 2.97 3.22 1ua5A1 PHE 178 H 0.21 0.29 -0.23 -0.55 8.34 8.06 1ua5A1 PHE 178 HA -0.01 0.08 0.55 -0.75 4.62 4.49 1ua5A1 PHE 178 HB2 -0.01 0.18 0.20 -0.04 3.15 3.48 1ua5A1 PHE 178 HB3 0.01 0.08 0.21 -0.04 3.06 3.32 1ua5A1 PHE 178 HD2 0.00 0.14 -0.04 -0.04 7.28 7.34 1ua5A1 PHE 178 HE2 0.06 -0.11 0.01 -0.04 7.38 7.31 1ua5A1 PHE 178 HZ -0.08 -0.13 0.15 -0.04 7.32 7.22 1ua5A1 LYS 179 H 0.20 0.48 -0.24 -0.55 8.42 8.30 1ua5A1 LYS 179 HA 0.14 -0.01 0.36 -0.75 4.32 4.06 1ua5A1 LYS 179 HB2 0.14 0.02 0.09 -0.04 1.87 2.07 1ua5A1 LYS 179 HB3 0.09 0.15 0.10 -0.04 1.79 2.10 1ua5A1 LYS 179 HG2 0.10 0.02 -0.22 -0.04 1.46 1.33 1ua5A1 LYS 179 HG3 0.11 -0.06 0.03 -0.04 1.46 1.50 1ua5A1 LYS 179 HD2 -0.16 -0.04 -0.07 -0.04 1.69 1.37 1ua5A1 LYS 179 HD3 0.00 0.01 -0.07 -0.04 1.68 1.59 1ua5A1 LYS 179 HE2 -0.04 0.02 -0.09 -0.04 2.99 2.84 1ua5A1 LYS 179 HE3 0.01 0.02 -0.07 -0.04 2.99 2.91 1ua5A1 LYS 180 H 0.05 0.39 -0.22 -0.55 8.42 8.09 1ua5A1 LYS 180 HA 0.04 0.04 0.50 -0.75 4.32 4.15 1ua5A1 LYS 180 HB2 0.03 0.11 0.12 -0.04 1.87 2.08 1ua5A1 LYS 180 HB3 0.01 -0.02 -0.06 -0.04 1.79 1.68 1ua5A1 LYS 180 HG2 0.03 -0.03 0.02 -0.04 1.46 1.43 1ua5A1 LYS 180 HG3 0.04 0.02 0.03 -0.04 1.46 1.51 1ua5A1 LYS 180 HD2 0.03 0.04 -0.04 -0.04 1.69 1.68 1ua5A1 LYS 180 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.60 1ua5A1 LYS 180 HE2 0.03 0.00 -0.04 -0.04 2.99 2.93 1ua5A1 LYS 180 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.90 1ua5A1 ARG 181 H -0.05 0.37 -0.34 -0.55 8.46 7.89 1ua5A1 ARG 181 HA -0.02 0.03 0.38 -0.75 4.34 3.96 1ua5A1 ARG 181 HB2 -0.06 0.19 0.18 -0.04 1.90 2.16 1ua5A1 ARG 181 HB3 -0.16 0.08 0.15 -0.04 1.80 1.83 1ua5A1 ARG 181 HG2 -0.01 -0.05 -0.09 -0.04 1.67 1.48 1ua5A1 ARG 181 HG3 -0.03 -0.04 0.04 -0.04 1.67 1.60 1ua5A1 ARG 181 HD2 -0.23 -0.06 -0.03 -0.04 3.22 2.86 1ua5A1 ARG 181 HD3 -0.10 -0.01 -0.01 -0.04 3.22 3.06 1ua5A1 ILE 182 H -0.22 0.50 -0.13 -0.55 8.25 7.85 1ua5A1 ILE 182 HA -0.14 -0.01 0.49 -0.75 4.18 3.76 1ua5A1 ILE 182 HB -0.20 0.16 0.13 -0.04 1.89 1.94 1ua5A1 ILE 182 HG12 -0.94 0.27 0.08 -0.04 1.49 0.86 1ua5A1 ILE 182 HG13 -0.54 -0.04 -0.01 -0.04 1.21 0.58 1ua5A1 ILE 182 HG23 -0.35 -0.02 -0.12 -0.04 0.93 0.40 1ua5A1 ILE 182 HD13 -0.39 -0.04 -0.04 -0.04 0.88 0.37 1ua5A1 GLU 183 H -0.04 0.38 -0.26 -0.55 8.60 8.13 1ua5A1 GLU 183 HA -0.09 0.00 0.33 -0.75 4.29 3.79 1ua5A1 GLU 183 HB2 0.03 0.10 0.14 -0.04 2.09 2.32 1ua5A1 GLU 183 HB3 0.02 -0.04 0.00 -0.04 1.99 1.93 1ua5A1 GLU 183 HG2 0.11 -0.04 -0.01 -0.04 2.34 2.36 1ua5A1 GLU 183 HG3 0.19 -0.00 0.04 -0.04 2.34 2.52 1ua5A1 ALA 184 H -0.02 0.27 -0.56 -0.55 8.40 7.55 1ua5A1 ALA 184 HA 0.01 0.06 0.48 -0.75 4.34 4.14 1ua5A1 ALA 184 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 1ua5A1 ILE 185 H 0.00 0.33 -0.27 -0.55 8.25 7.77 1ua5A1 ILE 185 HA 0.07 0.08 0.55 -0.75 4.18 4.13 1ua5A1 ILE 185 HB 0.05 0.10 0.21 -0.04 1.89 2.20 1ua5A1 ILE 185 HG12 0.07 -0.02 0.08 -0.04 1.49 1.59 1ua5A1 ILE 185 HG13 0.01 0.26 0.21 -0.04 1.21 1.65 1ua5A1 ILE 185 HG23 0.24 -0.08 -0.01 -0.04 0.93 1.04 1ua5A1 ILE 185 HD13 -0.14 -0.03 0.05 -0.04 0.88 0.72 1ua5A1 PRO 186 HA 0.02 0.10 0.26 -0.51 4.44 4.31 1ua5A1 PRO 186 HB2 0.02 0.01 0.05 -0.04 2.28 2.33 1ua5A1 PRO 186 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 1ua5A1 PRO 186 HG2 0.03 0.02 0.12 -0.04 2.03 2.16 1ua5A1 PRO 186 HG3 0.03 0.08 0.15 -0.04 2.03 2.24 1ua5A1 PRO 186 HD2 0.07 0.04 0.24 -0.04 3.68 3.99 1ua5A1 PRO 186 HD3 0.05 0.25 0.36 -0.04 3.65 4.27 1ua5A1 GLN 187 H 0.06 0.11 -0.26 -0.55 8.47 7.84 1ua5A1 GLN 187 HA 0.02 0.08 0.41 -0.75 4.36 4.11 1ua5A1 GLN 187 HB2 0.09 -0.09 0.03 -0.04 2.15 2.14 1ua5A1 GLN 187 HB3 0.00 0.18 -0.16 -0.04 2.02 2.00 1ua5A1 GLN 187 HG2 -0.08 0.19 0.06 -0.04 2.40 2.52 1ua5A1 GLN 187 HG3 -0.02 -0.05 0.02 -0.04 2.39 2.30 1ua5A1 GLN 187 HE21 -0.05 -0.04 0.03 -0.04 6.97 6.88 1ua5A1 GLN 187 HE22 -0.06 0.02 0.01 -0.04 7.69 7.61 1ua5A1 ILE 188 H 0.06 0.19 -0.17 -0.55 8.25 7.78 1ua5A1 ILE 188 HA 0.01 0.01 0.48 -0.75 4.18 3.92 1ua5A1 ILE 188 HB -0.01 0.26 0.13 -0.04 1.89 2.22 1ua5A1 ILE 188 HG12 0.10 -0.10 0.03 -0.04 1.49 1.48 1ua5A1 ILE 188 HG13 0.07 0.01 0.03 -0.04 1.21 1.27 1ua5A1 ILE 188 HG23 -0.15 -0.03 -0.14 -0.04 0.93 0.58 1ua5A1 ILE 188 HD13 -0.23 -0.02 -0.07 -0.04 0.88 0.52 1ua5A1 ASP 189 H 0.02 0.56 -0.22 -0.55 8.40 8.22 1ua5A1 ASP 189 HA -0.02 0.06 0.39 -0.75 4.63 4.31 1ua5A1 ASP 189 HB2 0.00 0.24 0.02 -0.04 2.71 2.93 1ua5A1 ASP 189 HB3 0.01 0.00 -0.02 -0.04 2.70 2.65 1ua5A1 LYS 190 H 0.03 0.49 -0.21 -0.55 8.42 8.17 1ua5A1 LYS 190 HA 0.02 0.03 0.50 -0.75 4.32 4.11 1ua5A1 LYS 190 HB2 0.04 0.14 0.16 -0.04 1.87 2.16 1ua5A1 LYS 190 HB3 0.04 -0.05 -0.03 -0.04 1.79 1.71 1ua5A1 LYS 190 HG2 0.02 -0.06 0.03 -0.04 1.46 1.41 1ua5A1 LYS 190 HG3 0.02 -0.00 0.02 -0.04 1.46 1.45 1ua5A1 LYS 190 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 1ua5A1 LYS 190 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.59 1ua5A1 LYS 190 HE2 0.01 -0.05 -0.05 -0.04 2.99 2.87 1ua5A1 LYS 190 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 1ua5A1 TYR 191 H 0.13 0.38 -0.31 -0.55 8.29 7.94 1ua5A1 TYR 191 HA 0.01 -0.02 0.40 -0.75 4.56 4.20 1ua5A1 TYR 191 HB2 -0.01 0.06 0.09 -0.04 3.06 3.16 1ua5A1 TYR 191 HB3 -0.05 0.11 0.14 -0.04 2.98 3.14 1ua5A1 TYR 191 HD2 0.01 0.01 -0.10 -0.04 7.15 7.03 1ua5A1 TYR 191 HE2 0.15 -0.01 -0.17 -0.04 6.85 6.78 1ua5A1 LEU 192 H -0.05 0.59 -0.07 -0.55 8.37 8.30 1ua5A1 LEU 192 HA -0.76 0.00 0.44 -0.75 4.35 3.28 1ua5A1 LEU 192 HB2 -0.16 0.11 0.06 -0.04 1.64 1.61 1ua5A1 LEU 192 HB3 -0.41 -0.05 0.03 -0.04 1.64 1.16 1ua5A1 LEU 192 HG -0.08 0.14 0.06 -0.04 1.64 1.71 1ua5A1 LEU 192 HD13 -0.08 -0.01 -0.06 -0.04 0.93 0.73 1ua5A1 LEU 192 HD23 -0.47 -0.03 -0.05 -0.04 0.89 0.30 1ua5A1 LYS 193 H -0.08 0.28 -0.45 -0.55 8.42 7.62 1ua5A1 LYS 193 HA -0.03 0.10 0.72 -0.75 4.32 4.36 1ua5A1 LYS 193 HB2 -0.02 0.14 0.09 -0.04 1.87 2.04 1ua5A1 LYS 193 HB3 -0.01 -0.10 0.11 -0.04 1.79 1.76 1ua5A1 LYS 193 HG2 -0.01 -0.06 0.01 -0.04 1.46 1.37 1ua5A1 LYS 193 HG3 -0.03 0.06 -0.02 -0.04 1.46 1.43 1ua5A1 LYS 193 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 1ua5A1 LYS 193 HD3 -0.00 -0.08 0.00 -0.04 1.68 1.56 1ua5A1 LYS 193 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1ua5A1 LYS 193 HE3 -0.00 0.04 -0.05 -0.04 2.99 2.93 1ua5A1 SER 194 H -0.09 0.32 -0.48 -0.55 8.46 7.66 1ua5A1 SER 194 HA 0.00 0.13 0.66 -0.75 4.49 4.53 1ua5A1 SER 194 HB2 0.02 -0.13 0.15 -0.04 3.95 3.95 1ua5A1 SER 194 HB3 0.02 0.33 0.16 -0.04 3.93 4.39 1ua5A1 SER 195 H 0.01 0.12 0.16 -0.55 8.46 8.21 1ua5A1 SER 195 HA 0.02 0.14 0.41 -0.75 4.49 4.31 1ua5A1 SER 195 HB2 0.02 0.01 0.11 -0.04 3.95 4.04 1ua5A1 SER 195 HB3 0.02 -0.01 0.13 -0.04 3.93 4.03 1ua5A1 LYS 196 H 0.00 -0.00 -0.36 -0.55 8.42 7.50 1ua5A1 LYS 196 HA 0.05 0.09 0.44 -0.75 4.32 4.15 1ua5A1 LYS 196 HB2 0.17 0.04 -0.05 -0.04 1.87 1.99 1ua5A1 LYS 196 HB3 0.23 -0.01 -0.01 -0.04 1.79 1.96 1ua5A1 LYS 196 HG2 0.04 -0.00 -0.06 -0.04 1.46 1.40 1ua5A1 LYS 196 HG3 0.06 -0.07 -0.00 -0.04 1.46 1.40 1ua5A1 LYS 196 HD2 0.05 0.02 -0.03 -0.04 1.69 1.68 1ua5A1 LYS 196 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1ua5A1 LYS 196 HE2 0.24 0.01 -0.03 -0.04 2.99 3.17 1ua5A1 LYS 196 HE3 0.12 0.04 -0.04 -0.04 2.99 3.07 1ua5A1 TYR 197 H -0.11 0.25 -0.27 -0.55 8.29 7.60 1ua5A1 TYR 197 HA -0.40 -0.06 0.38 -0.75 4.56 3.72 1ua5A1 TYR 197 HB2 -0.53 0.18 0.12 -0.04 3.06 2.79 1ua5A1 TYR 197 HB3 -0.17 0.14 0.05 -0.04 2.98 2.96 1ua5A1 TYR 197 HD2 -0.06 0.01 -0.07 -0.04 7.15 6.98 1ua5A1 TYR 197 HE2 0.11 -0.04 -0.08 -0.04 6.85 6.80 1ua5A1 ILE 198 H -0.12 0.13 0.06 -0.55 8.25 7.76 1ua5A1 ILE 198 HA -0.15 0.13 0.71 -0.75 4.18 4.12 1ua5A1 ILE 198 HB -0.03 -0.04 -0.01 -0.04 1.89 1.76 1ua5A1 ILE 198 HG12 0.03 -0.01 -0.12 -0.04 1.49 1.35 1ua5A1 ILE 198 HG13 0.03 0.22 -0.23 -0.04 1.21 1.19 1ua5A1 ILE 198 HG23 -0.04 -0.02 -0.42 -0.04 0.93 0.41 1ua5A1 ILE 198 HD13 0.10 -0.04 -0.10 -0.04 0.88 0.79 1ua5A1 ALA 199 H -0.29 0.24 0.01 -0.55 8.40 7.81 1ua5A1 ALA 199 HA -0.64 0.06 0.26 -0.75 4.34 3.27 1ua5A1 ALA 199 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 1ua5A1 TRP 200 H 0.01 0.26 -0.19 -0.55 7.97 7.50 1ua5A1 TRP 200 HA -0.22 -0.02 0.46 -0.75 4.62 4.08 1ua5A1 TRP 200 HB2 -0.13 0.02 -0.49 -0.04 3.23 2.59 1ua5A1 TRP 200 HB3 -0.09 0.05 -0.13 -0.04 3.23 3.02 1ua5A1 TRP 200 HD1 -0.13 0.17 -0.59 -0.04 7.22 6.63 1ua5A1 TRP 200 HE1 -0.16 0.36 -0.52 -0.04 10.20 9.84 1ua5A1 TRP 200 HE3 -0.47 0.14 -0.02 -0.04 7.59 7.19 1ua5A1 TRP 200 HZ2 -0.31 0.14 -0.09 -0.04 7.44 7.13 1ua5A1 TRP 200 HZ3 -1.56 0.02 0.02 -0.04 7.13 5.56 1ua5A1 TRP 200 HH2 -0.53 -0.04 0.03 -0.04 7.19 6.61 1ua5A1 PRO 201 HA -2.49 0.05 0.29 -0.51 4.44 1.78 1ua5A1 PRO 201 HB2 -0.94 0.17 0.09 -0.04 2.28 1.56 1ua5A1 PRO 201 HB3 -0.77 0.19 -0.07 -0.04 2.02 1.33 1ua5A1 PRO 201 HG2 -1.07 -0.03 0.04 -0.04 2.03 0.93 1ua5A1 PRO 201 HG3 -1.49 -0.15 0.02 -0.04 2.03 0.37 1ua5A1 PRO 201 HD2 -0.35 0.21 0.46 -0.04 3.68 3.96 1ua5A1 PRO 201 HD3 -0.03 0.11 0.18 -0.04 3.65 3.87 1ua5A1 LEU 202 H -1.69 0.27 0.23 -0.55 8.37 6.63 1ua5A1 LEU 202 HA -0.44 0.04 0.67 -0.75 4.35 3.87 1ua5A1 LEU 202 HB2 -0.88 0.01 0.22 -0.04 1.64 0.95 1ua5A1 LEU 202 HB3 -0.34 -0.05 0.03 -0.04 1.64 1.24 1ua5A1 LEU 202 HG -0.20 -0.04 0.07 -0.04 1.64 1.43 1ua5A1 LEU 202 HD13 -0.48 0.01 0.02 -0.04 0.93 0.43 1ua5A1 LEU 202 HD23 -0.81 0.00 0.07 -0.04 0.89 0.12 1ua5A1 GLN 203 H -0.74 0.56 0.02 -0.55 8.47 7.77 1ua5A1 GLN 203 HA -0.23 0.03 0.71 -0.75 4.36 4.12 1ua5A1 GLN 203 HB2 -0.48 0.06 -0.03 -0.04 2.15 1.66 1ua5A1 GLN 203 HB3 -0.52 0.10 -0.05 -0.04 2.02 1.51 1ua5A1 GLN 203 HG2 -0.48 0.03 -0.01 -0.04 2.40 1.90 1ua5A1 GLN 203 HG3 -0.09 -0.13 0.09 -0.04 2.39 2.22 1ua5A1 GLN 203 HE21 -0.01 0.00 -0.15 -0.04 6.97 6.77 1ua5A1 GLN 203 HE22 -0.16 0.06 -0.19 -0.04 7.69 7.36 1ua5A1 GLY 204 H -0.04 0.08 0.08 -0.55 8.43 8.00 1ua5A1 GLY 204 HA2 -0.65 0.08 0.52 -0.51 4.01 3.46 1ua5A1 GLY 204 HA3 -0.13 0.00 0.31 -0.51 4.01 3.68 1ua5A1 TRP 205 H -0.11 0.14 0.15 -0.55 7.97 7.60 1ua5A1 TRP 205 HA -0.18 0.15 0.33 -0.75 4.62 4.17 1ua5A1 TRP 205 HB2 -0.15 -0.02 0.08 -0.04 3.23 3.10 1ua5A1 TRP 205 HB3 -0.10 -0.02 0.05 -0.04 3.23 3.13 1ua5A1 TRP 205 HD1 -0.08 0.06 -0.22 -0.04 7.22 6.95 1ua5A1 TRP 205 HE1 -0.05 0.15 0.07 -0.04 10.20 10.32 1ua5A1 TRP 205 HE3 -0.37 -0.06 0.10 -0.04 7.59 7.22 1ua5A1 TRP 205 HZ2 0.02 0.15 0.01 -0.04 7.44 7.58 1ua5A1 TRP 205 HZ3 -0.71 -0.01 -0.04 -0.04 7.13 6.32 1ua5A1 TRP 205 HH2 0.23 0.15 -0.09 -0.04 7.19 7.44 1ua5A1 GLN 206 H 0.08 -0.01 -0.37 -0.55 8.47 7.63 1ua5A1 GLN 206 HA 0.05 0.14 0.47 -0.75 4.36 4.25 1ua5A1 GLN 206 HB2 0.05 0.05 0.10 -0.04 2.15 2.30 1ua5A1 GLN 206 HB3 0.05 -0.05 0.04 -0.04 2.02 2.02 1ua5A1 GLN 206 HG2 0.22 0.08 -0.34 -0.04 2.40 2.32 1ua5A1 GLN 206 HG3 0.07 0.02 -0.05 -0.04 2.39 2.38 1ua5A1 GLN 206 HE21 -0.12 -0.03 0.00 -0.04 6.97 6.77 1ua5A1 GLN 206 HE22 -0.07 0.06 -0.04 -0.04 7.69 7.60 1ua5A1 ALA 207 H -0.14 0.32 -0.50 -0.55 8.40 7.53 1ua5A1 ALA 207 HA -0.24 -0.01 0.34 -0.75 4.34 3.67 1ua5A1 ALA 207 HB3 -0.68 -0.01 -0.12 -0.04 1.41 0.55 1ua5A1 THR 208 H -0.18 0.31 0.37 -0.55 8.28 8.23 1ua5A1 THR 208 HA -0.09 0.08 0.66 -0.75 4.39 4.29 1ua5A1 THR 208 HB -0.20 0.01 0.11 -0.04 4.32 4.21 1ua5A1 THR 208 HG23 0.05 -0.04 0.01 -0.04 1.22 1.20 1ua5A1 PHE 209 H -0.39 0.39 0.15 -0.55 8.34 7.94 1ua5A1 PHE 209 HA -0.40 0.20 0.94 -0.75 4.62 4.61 1ua5A1 PHE 209 HB2 -1.78 0.02 -0.00 -0.04 3.15 1.35 1ua5A1 PHE 209 HB3 -0.82 -0.06 0.12 -0.04 3.06 2.27 1ua5A1 PHE 209 HD2 -0.20 -0.01 -0.12 -0.04 7.28 6.91 1ua5A1 PHE 209 HE2 0.02 0.03 -0.19 -0.04 7.38 7.19 1ua5A1 PHE 209 HZ 0.10 0.15 -0.02 -0.04 7.32 7.50 1ua5A1 GLY 210 H -0.77 0.25 0.09 -0.55 8.43 7.45 1ua5A1 GLY 210 HA2 -1.21 0.07 0.33 -0.51 4.01 2.68 1ua5A1 GLY 210 HA3 -1.05 -0.00 0.41 -0.51 4.01 2.85 1ua5A1 GLY 211 H -0.29 0.10 -0.48 -0.55 8.43 7.21 1ua5A1 GLY 211 HA2 -0.40 0.12 0.59 -0.51 4.01 3.82 1ua5A1 GLY 211 HA3 -0.19 0.14 0.15 -0.51 4.01 3.61 1ua5A1 GLY 212 H 0.09 0.32 0.27 -0.55 8.43 8.57 1ua5A1 GLY 212 HA2 0.14 -0.04 0.42 -0.51 4.01 4.03 1ua5A1 GLY 212 HA3 0.17 0.16 0.51 -0.51 4.01 4.34 1ua5A1 ASP 213 H 0.05 0.08 0.16 -0.55 8.40 8.15 1ua5A1 ASP 213 HA 0.15 0.09 0.45 -0.75 4.63 4.57 1ua5A1 ASP 213 HB2 -0.31 -0.02 0.13 -0.04 2.71 2.47 1ua5A1 ASP 213 HB3 -0.73 0.04 0.03 -0.04 2.70 2.00 1ua5A1 HIS 214 H -0.03 0.11 -0.12 -0.55 8.41 7.82 1ua5A1 HIS 214 HA -0.37 0.22 0.78 -0.75 4.63 4.50 1ua5A1 HIS 214 HB2 -0.16 -0.00 -0.06 -0.04 3.26 3.00 1ua5A1 HIS 214 HB3 -0.22 0.02 0.02 -0.04 3.20 2.98 1ua5A1 HIS 214 HD2 -0.02 -0.02 -0.04 -0.04 6.97 6.84 1ua5A1 HIS 214 HE1 0.01 0.01 -0.05 -0.04 7.75 7.68 1ua5A1 PRO 215 HA -1.20 0.20 0.52 -0.51 4.44 3.45 1ua5A1 PRO 215 HB2 -0.55 0.03 0.06 -0.04 2.28 1.78 1ua5A1 PRO 215 HB3 -2.14 0.04 0.03 -0.04 2.02 -0.09 1ua5A1 PRO 215 HG2 -0.36 0.03 0.04 -0.04 2.03 1.69 1ua5A1 PRO 215 HG3 -0.61 0.08 -0.01 -0.04 2.03 1.45 1ua5A1 PRO 215 HD2 -0.35 0.08 0.13 -0.04 3.68 3.50 1ua5A1 PRO 215 HD3 -0.82 0.18 0.07 -0.04 3.65 3.04