============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 29 1.000 45.822 50.803 54.504 -99.200 -91.000 TYR 32 0.840 38.433 48.138 51.996 -99.200 -91.000 TRP 36 1.040 47.309 48.882 63.562 -99.200 -91.000 TRP6 36 1.020 49.439 48.331 62.692 -99.200 -91.000 TRP 47 1.040 40.319 44.339 67.672 -99.200 -91.000 TRP6 47 1.020 38.859 45.329 69.251 -99.200 -91.000 TYR 58 0.840 34.454 50.661 66.645 -99.200 -91.000 TYR 59 0.840 41.686 52.445 70.499 -99.200 -91.000 PHE 67 1.000 49.116 49.566 72.482 -99.200 -91.000 TYR 79 0.840 50.633 56.864 60.282 -99.200 -91.000 TYR 93 0.840 51.810 44.914 68.614 -99.200 -91.000 TYR 94 0.840 50.724 39.078 61.852 -99.200 -91.000 TYR 103 0.840 43.843 40.847 50.281 -99.200 -91.000 TRP 104 1.040 47.403 37.730 57.418 -99.200 -91.000 TRP6 104 1.020 45.381 36.495 57.305 -99.200 -91.000 TYR 123 0.840 79.945 27.780 74.640 -99.200 -91.000 TYR 146 0.840 69.768 33.176 71.777 -99.200 -91.000 PHE 147 1.000 66.024 39.741 76.179 -99.200 -91.000 TRP 155 1.040 73.870 23.547 60.673 -99.200 -91.000 TRP6 155 1.020 75.714 22.674 61.861 -99.200 -91.000 HIS 163 0.900 66.137 16.968 62.787 -99.200 -91.000 PHE 165 1.000 66.690 19.649 68.473 -99.200 -91.000 TYR 174 0.840 64.557 33.985 74.887 -99.200 -91.000 TRP 187 1.040 82.896 15.093 60.569 -99.200 -91.000 TRP6 187 1.020 84.266 14.148 62.249 -99.200 -91.000 HIS 197 0.900 71.175 37.958 69.246 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ub5A1 GLU 1 HA -0.04 -0.04 0.16 -0.75 4.29 3.61 1ub5A1 GLU 1 HB2 -0.04 -0.02 -0.03 -0.04 2.09 1.96 1ub5A1 GLU 1 HB3 -0.03 -0.01 0.02 -0.04 1.99 1.93 1ub5A1 GLU 1 HG2 -0.04 -0.02 -0.02 -0.04 2.34 2.22 1ub5A1 GLU 1 HG3 -0.05 -0.02 -0.21 -0.04 2.34 2.01 1ub5A1 VAL 2 H -0.07 0.18 0.07 -0.55 8.24 7.87 1ub5A1 VAL 2 HA -0.19 0.54 1.01 -0.75 4.13 4.74 1ub5A1 VAL 2 HB -0.20 -0.05 0.12 -0.04 2.12 1.95 1ub5A1 VAL 2 HG13 -0.80 -0.02 -0.13 -0.04 0.97 -0.02 1ub5A1 VAL 2 HG23 -0.11 -0.01 -0.17 -0.04 0.95 0.62 1ub5A1 LYS 3 H -0.17 0.43 0.29 -0.55 8.42 8.41 1ub5A1 LYS 3 HA -0.12 0.09 0.51 -0.75 4.32 4.05 1ub5A1 LYS 3 HB2 -0.02 0.04 0.07 -0.04 1.87 1.92 1ub5A1 LYS 3 HB3 -0.05 0.14 -0.05 -0.04 1.79 1.80 1ub5A1 LYS 3 HG2 -0.06 -0.03 -0.18 -0.04 1.46 1.14 1ub5A1 LYS 3 HG3 -0.04 -0.04 -0.19 -0.04 1.46 1.14 1ub5A1 LYS 3 HD2 -0.02 0.03 -0.10 -0.04 1.69 1.55 1ub5A1 LYS 3 HD3 -0.02 -0.01 -0.11 -0.04 1.68 1.50 1ub5A1 LYS 3 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.89 1ub5A1 LYS 3 HE3 -0.00 -0.03 -0.13 -0.04 2.99 2.78 1ub5A1 LEU 4 H -0.01 0.26 0.13 -0.55 8.37 8.20 1ub5A1 LEU 4 HA 0.04 0.30 0.99 -0.75 4.35 4.92 1ub5A1 LEU 4 HB2 0.07 -0.05 -0.16 -0.04 1.64 1.46 1ub5A1 LEU 4 HB3 0.05 -0.02 -0.06 -0.04 1.64 1.57 1ub5A1 LEU 4 HG -0.02 -0.03 -0.30 -0.04 1.64 1.25 1ub5A1 LEU 4 HD13 0.05 -0.02 -0.36 -0.04 0.93 0.56 1ub5A1 LEU 4 HD23 0.21 0.02 -0.19 -0.04 0.89 0.89 1ub5A1 LEU 5 H 0.06 0.67 0.31 -0.55 8.37 8.86 1ub5A1 LEU 5 HA 0.07 0.04 1.03 -0.75 4.35 4.73 1ub5A1 LEU 5 HB2 0.03 0.04 -0.11 -0.04 1.64 1.56 1ub5A1 LEU 5 HB3 0.04 -0.01 0.10 -0.04 1.64 1.72 1ub5A1 LEU 5 HG 0.05 -0.00 -0.26 -0.04 1.64 1.39 1ub5A1 LEU 5 HD13 0.05 -0.01 0.08 -0.04 0.93 1.00 1ub5A1 LEU 5 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.82 1ub5A1 GLU 6 H 0.09 0.01 0.20 -0.55 8.60 8.36 1ub5A1 GLU 6 HA 0.17 0.33 0.98 -0.75 4.29 5.01 1ub5A1 GLU 6 HB2 0.14 -0.05 -0.02 -0.04 2.09 2.11 1ub5A1 GLU 6 HB3 0.32 0.10 0.10 -0.04 1.99 2.47 1ub5A1 GLU 6 HG2 0.22 0.08 0.02 -0.04 2.34 2.62 1ub5A1 GLU 6 HG3 -0.00 0.04 0.01 -0.04 2.34 2.35 1ub5A1 SER 7 H 0.18 0.57 0.44 -0.55 8.46 9.10 1ub5A1 SER 7 HA 0.06 0.10 0.63 -0.75 4.49 4.52 1ub5A1 SER 7 HB2 0.05 -0.03 0.15 -0.04 3.95 4.07 1ub5A1 SER 7 HB3 0.06 0.10 -0.17 -0.04 3.93 3.88 1ub5A1 GLY 8 H 0.02 0.19 0.19 -0.55 8.43 8.28 1ub5A1 GLY 8 HA2 -0.01 0.04 0.40 -0.51 4.01 3.93 1ub5A1 GLY 8 HA3 -0.01 0.22 0.90 -0.51 4.01 4.61 1ub5A1 GLY 9 H -0.01 -0.06 -0.16 -0.55 8.43 7.65 1ub5A1 GLY 9 HA2 -0.09 0.06 0.32 -0.51 4.01 3.80 1ub5A1 GLY 9 HA3 -0.03 0.04 0.14 -0.51 4.01 3.65 1ub5A1 GLY 10 H -0.04 0.24 0.38 -0.55 8.43 8.46 1ub5A1 GLY 10 HA2 -0.02 -0.01 0.33 -0.51 4.01 3.80 1ub5A1 GLY 10 HA3 -0.03 0.14 0.60 -0.51 4.01 4.22 1ub5A1 LEU 11 H -0.02 0.15 0.19 -0.55 8.37 8.14 1ub5A1 LEU 11 HA 0.00 0.21 0.86 -0.75 4.35 4.67 1ub5A1 LEU 11 HB2 -0.00 -0.02 0.19 -0.04 1.64 1.77 1ub5A1 LEU 11 HB3 0.02 0.06 -0.01 -0.04 1.64 1.67 1ub5A1 LEU 11 HG 0.00 -0.00 0.01 -0.04 1.64 1.61 1ub5A1 LEU 11 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.76 1ub5A1 LEU 11 HD23 0.01 0.02 0.01 -0.04 0.89 0.90 1ub5A1 VAL 12 H 0.02 0.72 0.44 -0.55 8.24 8.87 1ub5A1 VAL 12 HA -0.01 0.13 0.82 -0.75 4.13 4.31 1ub5A1 VAL 12 HB -0.02 -0.06 -0.16 -0.04 2.12 1.84 1ub5A1 VAL 12 HG13 -0.02 0.05 -0.21 -0.04 0.97 0.75 1ub5A1 VAL 12 HG23 -0.05 0.01 -0.40 -0.04 0.95 0.47 1ub5A1 LYS 13 H 0.00 0.11 0.12 -0.55 8.42 8.10 1ub5A1 LYS 13 HA 0.03 0.31 0.57 -0.75 4.32 4.47 1ub5A1 LYS 13 HB2 0.00 -0.07 0.08 -0.04 1.87 1.85 1ub5A1 LYS 13 HB3 0.01 0.08 0.02 -0.04 1.79 1.87 1ub5A1 LYS 13 HG2 0.01 -0.05 0.04 -0.04 1.46 1.42 1ub5A1 LYS 13 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 1ub5A1 LYS 13 HD2 0.02 -0.06 0.10 -0.04 1.69 1.71 1ub5A1 LYS 13 HD3 0.03 0.30 0.14 -0.04 1.68 2.11 1ub5A1 LYS 13 HE2 0.03 0.13 0.04 -0.04 2.99 3.14 1ub5A1 LYS 13 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 1ub5A1 PRO 14 HA 0.02 0.07 0.24 -0.51 4.44 4.27 1ub5A1 PRO 14 HB2 0.01 0.03 0.03 -0.04 2.28 2.31 1ub5A1 PRO 14 HB3 0.02 -0.01 0.05 -0.04 2.02 2.04 1ub5A1 PRO 14 HG2 0.02 -0.01 -0.02 -0.04 2.03 1.97 1ub5A1 PRO 14 HG3 0.03 0.03 -0.17 -0.04 2.03 1.89 1ub5A1 PRO 14 HD2 0.02 0.11 0.05 -0.04 3.68 3.81 1ub5A1 PRO 14 HD3 0.03 0.24 -0.29 -0.04 3.65 3.59 1ub5A1 GLY 15 H 0.01 0.92 0.22 -0.55 8.43 9.03 1ub5A1 GLY 15 HA2 0.00 -0.02 0.31 -0.51 4.01 3.79 1ub5A1 GLY 15 HA3 0.00 0.08 0.55 -0.51 4.01 4.14 1ub5A1 GLY 16 H 0.00 0.54 -0.33 -0.55 8.43 8.09 1ub5A1 GLY 16 HA2 -0.02 0.09 0.52 -0.51 4.01 4.10 1ub5A1 GLY 16 HA3 -0.02 0.05 0.31 -0.51 4.01 3.85 1ub5A1 SER 17 H -0.04 0.18 0.21 -0.55 8.46 8.27 1ub5A1 SER 17 HA -0.07 0.17 0.83 -0.75 4.49 4.67 1ub5A1 SER 17 HB2 -0.08 0.27 0.26 -0.04 3.95 4.36 1ub5A1 SER 17 HB3 -0.05 -0.09 0.04 -0.04 3.93 3.79 1ub5A1 LEU 18 H -0.16 0.58 0.30 -0.55 8.37 8.54 1ub5A1 LEU 18 HA -0.11 0.09 0.64 -0.75 4.35 4.22 1ub5A1 LEU 18 HB2 -0.12 0.07 -0.39 -0.04 1.64 1.16 1ub5A1 LEU 18 HB3 -0.23 -0.07 -0.13 -0.04 1.64 1.18 1ub5A1 LEU 18 HG -0.18 0.01 -0.23 -0.04 1.64 1.21 1ub5A1 LEU 18 HD13 -0.08 0.05 0.04 -0.04 0.93 0.90 1ub5A1 LEU 18 HD23 -0.15 -0.02 -0.15 -0.04 0.89 0.53 1ub5A1 LYS 19 H -0.12 0.25 0.16 -0.55 8.42 8.15 1ub5A1 LYS 19 HA -0.22 0.26 1.22 -0.75 4.32 4.83 1ub5A1 LYS 19 HB2 -0.12 -0.03 -0.03 -0.04 1.87 1.65 1ub5A1 LYS 19 HB3 -0.08 -0.01 0.14 -0.04 1.79 1.80 1ub5A1 LYS 19 HG2 -0.00 0.11 -0.26 -0.04 1.46 1.26 1ub5A1 LYS 19 HG3 -0.12 -0.04 -0.09 -0.04 1.46 1.17 1ub5A1 LYS 19 HD2 -0.15 -0.01 -0.05 -0.04 1.69 1.43 1ub5A1 LYS 19 HD3 -0.13 -0.01 -0.07 -0.04 1.68 1.43 1ub5A1 LYS 19 HE2 -0.50 -0.02 -0.08 -0.04 2.99 2.35 1ub5A1 LYS 19 HE3 -0.72 0.01 -0.12 -0.04 2.99 2.12 1ub5A1 LEU 20 H -0.34 0.62 0.31 -0.55 8.37 8.41 1ub5A1 LEU 20 HA -0.08 0.22 0.90 -0.75 4.35 4.62 1ub5A1 LEU 20 HB2 -0.88 -0.08 0.04 -0.04 1.64 0.68 1ub5A1 LEU 20 HB3 -0.20 0.04 0.10 -0.04 1.64 1.54 1ub5A1 LEU 20 HG -0.61 0.06 -0.06 -0.04 1.64 0.98 1ub5A1 LEU 20 HD13 -0.67 -0.01 -0.10 -0.04 0.93 0.11 1ub5A1 LEU 20 HD23 -0.24 -0.01 -0.39 -0.04 0.89 0.21 1ub5A1 SER 21 H 0.15 0.53 0.39 -0.55 8.46 8.98 1ub5A1 SER 21 HA 0.23 0.31 1.04 -0.75 4.49 5.32 1ub5A1 SER 21 HB2 0.06 -0.02 0.05 -0.04 3.95 4.00 1ub5A1 SER 21 HB3 0.28 0.02 -0.14 -0.04 3.93 4.05 1ub5A1 CYS 22 H 0.02 0.39 0.33 -0.55 8.50 8.70 1ub5A1 CYS 22 HA 0.11 0.29 0.92 -0.75 4.58 5.15 1ub5A1 CYS 22 HB2 -0.16 0.01 -0.19 -0.04 2.97 2.58 1ub5A1 CYS 22 HB3 -0.17 -0.07 0.09 -0.04 2.97 2.78 1ub5A1 THR 23 H 0.10 0.46 0.35 -0.55 8.28 8.64 1ub5A1 THR 23 HA 0.14 0.31 1.07 -0.75 4.39 5.15 1ub5A1 THR 23 HB -0.01 0.08 0.19 -0.04 4.32 4.54 1ub5A1 THR 23 HG23 0.04 -0.00 -0.07 -0.04 1.22 1.15 1ub5A1 ALA 24 H -0.18 0.40 0.33 -0.55 8.40 8.40 1ub5A1 ALA 24 HA -0.06 0.20 0.80 -0.75 4.34 4.53 1ub5A1 ALA 24 HB3 -0.20 0.00 -0.05 -0.04 1.41 1.12 1ub5A1 SER 25 H -0.12 0.48 0.32 -0.55 8.46 8.60 1ub5A1 SER 25 HA -0.12 0.13 0.92 -0.75 4.49 4.67 1ub5A1 SER 25 HB2 -0.07 0.09 0.07 -0.04 3.95 3.99 1ub5A1 SER 25 HB3 -0.07 -0.01 -0.01 -0.04 3.93 3.80 1ub5A1 GLY 26 H -0.11 0.15 0.11 -0.55 8.43 8.02 1ub5A1 GLY 26 HA2 -0.09 0.01 0.36 -0.51 4.01 3.78 1ub5A1 GLY 26 HA3 -0.13 0.29 0.68 -0.51 4.01 4.33 1ub5A1 ILE 27 H -0.19 0.15 -0.38 -0.55 8.25 7.29 1ub5A1 ILE 27 HA -0.02 0.19 0.83 -0.75 4.18 4.43 1ub5A1 ILE 27 HB -0.17 -0.03 -0.10 -0.04 1.89 1.54 1ub5A1 ILE 27 HG12 -0.26 0.10 -0.14 -0.04 1.49 1.14 1ub5A1 ILE 27 HG13 -0.33 0.01 -0.42 -0.04 1.21 0.43 1ub5A1 ILE 27 HG23 0.03 -0.02 -0.30 -0.04 0.93 0.59 1ub5A1 ILE 27 HD13 -0.44 -0.00 -0.17 -0.04 0.88 0.24 1ub5A1 THR 28 H 0.20 0.23 -0.00 -0.55 8.28 8.16 1ub5A1 THR 28 HA -0.11 0.19 0.76 -0.75 4.39 4.48 1ub5A1 THR 28 HB 0.00 -0.01 0.17 -0.04 4.32 4.44 1ub5A1 THR 28 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.12 1ub5A1 PHE 29 H -0.20 0.31 -0.02 -0.55 8.34 7.87 1ub5A1 PHE 29 HA 0.19 0.03 0.16 -0.75 4.62 4.25 1ub5A1 PHE 29 HB2 0.03 -0.03 -0.04 -0.04 3.15 3.07 1ub5A1 PHE 29 HB3 0.05 0.04 -0.15 -0.04 3.06 2.96 1ub5A1 PHE 29 HD2 0.01 -0.07 -0.37 -0.04 7.28 6.80 1ub5A1 PHE 29 HE2 -0.08 0.12 -0.17 -0.04 7.38 7.21 1ub5A1 PHE 29 HZ -0.09 -0.01 -0.43 -0.04 7.32 6.75 1ub5A1 SER 30 H 0.13 0.08 -0.29 -0.55 8.46 7.84 1ub5A1 SER 30 HA 0.10 0.10 0.32 -0.75 4.49 4.25 1ub5A1 SER 30 HB2 0.03 0.04 0.09 -0.04 3.95 4.07 1ub5A1 SER 30 HB3 0.06 -0.04 0.11 -0.04 3.93 4.01 1ub5A1 ARG 32 H -0.07 0.46 -0.35 -0.55 8.46 7.95 1ub5A1 ARG 32 HA -0.15 0.12 0.66 -0.75 4.34 4.22 1ub5A1 ARG 32 HB2 -0.83 0.10 0.06 -0.04 1.90 1.19 1ub5A1 ARG 32 HB3 -0.57 -0.05 0.09 -0.04 1.80 1.23 1ub5A1 ARG 32 HG2 -0.15 -0.00 -0.01 -0.04 1.67 1.47 1ub5A1 ARG 32 HG3 -0.13 -0.07 -0.05 -0.04 1.67 1.38 1ub5A1 ARG 32 HD2 -0.09 -0.01 0.00 -0.04 3.22 3.08 1ub5A1 ARG 32 HD3 -0.12 -0.03 0.04 -0.04 3.22 3.07 1ub5A1 TYR 34 H 0.10 0.48 -0.17 -0.55 8.29 8.14 1ub5A1 TYR 34 HA 0.04 0.20 1.05 -0.75 4.56 5.10 1ub5A1 TYR 34 HB2 0.07 0.03 -0.20 -0.04 3.06 2.92 1ub5A1 TYR 34 HB3 0.05 -0.09 0.02 -0.04 2.98 2.92 1ub5A1 TYR 34 HD2 0.08 -0.00 -0.17 -0.04 7.15 7.02 1ub5A1 TYR 34 HE2 0.03 -0.11 -0.10 -0.04 6.85 6.62 1ub5A1 ILE 35 H 0.18 0.12 0.12 -0.55 8.25 8.11 1ub5A1 ILE 35 HA 0.10 0.19 0.68 -0.75 4.18 4.40 1ub5A1 ILE 35 HB 0.05 -0.07 0.18 -0.04 1.89 2.00 1ub5A1 ILE 35 HG12 0.04 -0.05 0.03 -0.04 1.49 1.47 1ub5A1 ILE 35 HG13 0.06 -0.04 0.05 -0.04 1.21 1.24 1ub5A1 ILE 35 HG23 0.01 0.00 -0.22 -0.04 0.93 0.68 1ub5A1 ILE 35 HD13 -0.03 0.01 -0.00 -0.04 0.88 0.81 1ub5A1 MET 36 H 0.08 0.63 0.25 -0.55 8.47 8.88 1ub5A1 MET 36 HA -0.03 0.17 0.89 -0.75 4.52 4.80 1ub5A1 MET 36 HB2 -0.05 0.03 0.07 -0.04 2.15 2.15 1ub5A1 MET 36 HB3 -0.27 -0.01 -0.01 -0.04 2.03 1.70 1ub5A1 MET 36 HG2 0.09 0.20 -0.18 -0.04 2.63 2.71 1ub5A1 MET 36 HG3 -0.24 -0.08 -0.09 -0.04 2.56 2.11 1ub5A1 MET 36 HE3 -0.47 0.01 -0.23 -0.04 2.10 1.37 1ub5A1 SER 37 H -0.10 0.59 0.41 -0.55 8.46 8.81 1ub5A1 SER 37 HA 0.16 0.26 1.17 -0.75 4.49 5.33 1ub5A1 SER 37 HB2 0.11 -0.06 -0.03 -0.04 3.95 3.92 1ub5A1 SER 37 HB3 0.35 0.06 0.12 -0.04 3.93 4.43 1ub5A1 TRP 38 H 0.34 0.69 0.46 -0.55 7.97 8.92 1ub5A1 TRP 38 HA 0.14 0.37 1.02 -0.75 4.62 5.39 1ub5A1 TRP 38 HB2 0.09 -0.07 0.10 -0.04 3.23 3.30 1ub5A1 TRP 38 HB3 0.17 0.03 -0.01 -0.04 3.23 3.39 1ub5A1 TRP 38 HD1 0.05 -0.03 -0.24 -0.04 7.22 6.97 1ub5A1 TRP 38 HE1 0.00 0.11 -0.42 -0.04 10.20 9.86 1ub5A1 TRP 38 HE3 0.18 0.08 -0.24 -0.04 7.59 7.57 1ub5A1 TRP 38 HZ2 -0.03 0.09 -0.57 -0.04 7.44 6.89 1ub5A1 TRP 38 HZ3 0.08 -0.01 -0.28 -0.04 7.13 6.87 1ub5A1 TRP 38 HH2 0.01 0.13 -0.29 -0.04 7.19 7.00 1ub5A1 VAL 39 H 0.36 0.66 0.38 -0.55 8.24 9.09 1ub5A1 VAL 39 HA 0.20 0.10 0.92 -0.75 4.13 4.60 1ub5A1 VAL 39 HB 0.10 -0.02 -0.08 -0.04 2.12 2.08 1ub5A1 VAL 39 HG13 0.04 0.04 -0.21 -0.04 0.97 0.80 1ub5A1 VAL 39 HG23 0.22 -0.04 -0.26 -0.04 0.95 0.83 1ub5A1 ARG 40 H 0.04 0.70 0.34 -0.55 8.46 8.98 1ub5A1 ARG 40 HA -0.05 0.28 1.03 -0.75 4.34 4.85 1ub5A1 ARG 40 HB2 -0.70 0.03 -0.19 -0.04 1.90 0.99 1ub5A1 ARG 40 HB3 -0.84 -0.03 -0.25 -0.04 1.80 0.63 1ub5A1 ARG 40 HG2 -0.09 0.03 -0.06 -0.04 1.67 1.51 1ub5A1 ARG 40 HG3 -0.14 -0.04 -0.21 -0.04 1.67 1.24 1ub5A1 ARG 40 HD2 -0.27 0.13 -0.21 -0.04 3.22 2.83 1ub5A1 ARG 40 HD3 -0.12 -0.04 -0.17 -0.04 3.22 2.84 1ub5A1 GLN 41 H -0.03 0.68 0.26 -0.55 8.47 8.84 1ub5A1 GLN 41 HA 0.00 0.09 0.70 -0.75 4.36 4.40 1ub5A1 GLN 41 HB2 0.16 -0.02 -0.09 -0.04 2.15 2.15 1ub5A1 GLN 41 HB3 0.14 -0.01 0.17 -0.04 2.02 2.28 1ub5A1 GLN 41 HG2 0.05 0.02 -0.17 -0.04 2.40 2.25 1ub5A1 GLN 41 HG3 0.02 -0.03 -0.18 -0.04 2.39 2.16 1ub5A1 GLN 41 HE21 -0.05 -0.00 -0.04 -0.04 6.97 6.84 1ub5A1 GLN 41 HE22 -0.03 0.11 -0.11 -0.04 7.69 7.62 1ub5A1 ILE 42 H -0.01 0.16 0.06 -0.55 8.25 7.92 1ub5A1 ILE 42 HA 0.00 0.23 0.85 -0.75 4.18 4.51 1ub5A1 ILE 42 HB 0.02 0.06 0.20 -0.04 1.89 2.13 1ub5A1 ILE 42 HG12 0.00 0.07 0.07 -0.04 1.49 1.60 1ub5A1 ILE 42 HG13 0.01 -0.33 -0.13 -0.04 1.21 0.72 1ub5A1 ILE 42 HG23 -0.01 0.09 -0.05 -0.04 0.93 0.92 1ub5A1 ILE 42 HD13 0.01 0.03 0.03 -0.04 0.88 0.91 1ub5A1 PRO 43 HA 0.02 0.10 0.37 -0.51 4.44 4.43 1ub5A1 PRO 43 HB2 0.04 -0.01 0.07 -0.04 2.28 2.33 1ub5A1 PRO 43 HB3 0.04 0.06 0.06 -0.04 2.02 2.14 1ub5A1 PRO 43 HG2 0.06 0.05 0.08 -0.04 2.03 2.17 1ub5A1 PRO 43 HG3 0.04 0.04 0.07 -0.04 2.03 2.15 1ub5A1 PRO 43 HD2 0.03 0.12 0.21 -0.04 3.68 4.00 1ub5A1 PRO 43 HD3 0.03 0.20 0.19 -0.04 3.65 4.04 1ub5A1 GLU 44 H 0.02 0.08 -0.25 -0.55 8.60 7.91 1ub5A1 GLU 44 HA 0.02 0.06 0.34 -0.75 4.29 3.95 1ub5A1 GLU 44 HB2 0.01 0.04 0.08 -0.04 2.09 2.18 1ub5A1 GLU 44 HB3 0.01 -0.00 0.09 -0.04 1.99 2.05 1ub5A1 GLU 44 HG2 0.01 -0.06 -0.02 -0.04 2.34 2.23 1ub5A1 GLU 44 HG3 0.00 -0.28 -0.26 -0.04 2.34 1.77 1ub5A1 LYS 45 H 0.01 0.50 -0.50 -0.55 8.42 7.88 1ub5A1 LYS 45 HA 0.01 0.05 0.20 -0.75 4.32 3.82 1ub5A1 LYS 45 HB2 0.01 0.14 -0.35 -0.04 1.87 1.63 1ub5A1 LYS 45 HB3 0.00 0.04 0.26 -0.04 1.79 2.04 1ub5A1 LYS 45 HG2 0.01 -0.03 0.04 -0.04 1.46 1.44 1ub5A1 LYS 45 HG3 -0.00 -0.07 0.13 -0.04 1.46 1.48 1ub5A1 LYS 45 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 1ub5A1 LYS 45 HD3 0.02 0.05 -0.03 -0.04 1.68 1.68 1ub5A1 LYS 45 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.93 1ub5A1 LYS 45 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.93 1ub5A1 ARG 46 H -0.00 0.02 -0.28 -0.55 8.46 7.65 1ub5A1 ARG 46 HA -0.03 0.16 0.89 -0.75 4.34 4.61 1ub5A1 ARG 46 HB2 -0.01 0.06 -0.09 -0.04 1.90 1.82 1ub5A1 ARG 46 HB3 -0.00 -0.06 0.05 -0.04 1.80 1.75 1ub5A1 ARG 46 HG2 -0.01 0.13 -0.19 -0.04 1.67 1.57 1ub5A1 ARG 46 HG3 -0.02 -0.01 0.02 -0.04 1.67 1.62 1ub5A1 ARG 46 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.16 1ub5A1 ARG 46 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.12 1ub5A1 LEU 47 H -0.06 0.14 0.07 -0.55 8.37 7.97 1ub5A1 LEU 47 HA -0.03 0.13 0.35 -0.75 4.35 4.05 1ub5A1 LEU 47 HB2 -0.10 -0.02 0.06 -0.04 1.64 1.55 1ub5A1 LEU 47 HB3 -0.06 -0.02 -0.16 -0.04 1.64 1.36 1ub5A1 LEU 47 HG -0.30 0.00 -0.09 -0.04 1.64 1.21 1ub5A1 LEU 47 HD13 -0.12 0.00 -0.26 -0.04 0.93 0.51 1ub5A1 LEU 47 HD23 -0.18 -0.00 -0.05 -0.04 0.89 0.62 1ub5A1 GLU 48 H 0.02 0.52 0.35 -0.55 8.60 8.94 1ub5A1 GLU 48 HA 0.08 0.11 0.92 -0.75 4.29 4.65 1ub5A1 GLU 48 HB2 0.02 0.06 0.01 -0.04 2.09 2.14 1ub5A1 GLU 48 HB3 0.01 0.01 0.14 -0.04 1.99 2.10 1ub5A1 GLU 48 HG2 0.06 0.20 -0.21 -0.04 2.34 2.35 1ub5A1 GLU 48 HG3 0.07 -0.05 0.07 -0.04 2.34 2.39 1ub5A1 TRP 49 H 0.30 0.14 0.14 -0.55 7.97 7.99 1ub5A1 TRP 49 HA 0.06 0.06 0.62 -0.75 4.62 4.60 1ub5A1 TRP 49 HB2 0.01 0.02 0.06 -0.04 3.23 3.28 1ub5A1 TRP 49 HB3 0.03 -0.02 0.11 -0.04 3.23 3.31 1ub5A1 TRP 49 HD1 0.06 0.06 0.03 -0.04 7.22 7.33 1ub5A1 TRP 49 HE1 0.05 0.04 -0.45 -0.04 10.20 9.79 1ub5A1 TRP 49 HE3 0.04 -0.02 -0.10 -0.04 7.59 7.47 1ub5A1 TRP 49 HZ2 0.06 -0.02 -0.25 -0.04 7.44 7.19 1ub5A1 TRP 49 HZ3 0.07 -0.01 -0.25 -0.04 7.13 6.90 1ub5A1 TRP 49 HH2 0.12 -0.03 -0.33 -0.04 7.19 6.91 1ub5A1 VAL 50 H -0.06 0.51 0.41 -0.55 8.24 8.55 1ub5A1 VAL 50 HA -0.19 0.14 0.85 -0.75 4.13 4.18 1ub5A1 VAL 50 HB 0.24 0.01 -0.17 -0.04 2.12 2.17 1ub5A1 VAL 50 HG13 0.34 -0.01 -0.21 -0.04 0.97 1.06 1ub5A1 VAL 50 HG23 0.12 0.02 -0.27 -0.04 0.95 0.78 1ub5A1 ALA 51 H -0.18 0.37 0.38 -0.55 8.40 8.42 1ub5A1 ALA 51 HA -0.56 0.24 0.65 -0.75 4.34 3.92 1ub5A1 ALA 51 HB3 0.11 0.03 -0.05 -0.04 1.41 1.46 1ub5A1 SER 52 H 0.10 0.54 0.40 -0.55 8.46 8.95 1ub5A1 SER 52 HA 0.26 0.34 1.00 -0.75 4.49 5.34 1ub5A1 SER 52 HB2 0.47 -0.07 -0.01 -0.04 3.95 4.30 1ub5A1 SER 52 HB3 0.20 0.00 -0.07 -0.04 3.93 4.01 1ub5A1 ILE 53 H 0.16 0.64 0.29 -0.55 8.25 8.79 1ub5A1 ILE 53 HA 0.19 0.33 0.86 -0.75 4.18 4.80 1ub5A1 ILE 53 HB 0.11 -0.01 -0.18 -0.04 1.89 1.77 1ub5A1 ILE 53 HG12 0.10 0.16 -0.21 -0.04 1.49 1.50 1ub5A1 ILE 53 HG13 0.09 0.07 -0.37 -0.04 1.21 0.96 1ub5A1 ILE 53 HG23 0.10 0.01 -0.04 -0.04 0.93 0.96 1ub5A1 ILE 53 HD13 0.10 0.00 -0.10 -0.04 0.88 0.84 1ub5A1 SER 54 H 0.25 0.55 0.17 -0.55 8.46 8.88 1ub5A1 SER 54 HA 0.12 0.07 0.54 -0.75 4.49 4.46 1ub5A1 SER 54 HB2 0.12 -0.06 0.17 -0.04 3.95 4.14 1ub5A1 SER 54 HB3 0.26 0.10 0.11 -0.04 3.93 4.36 1ub5A1 SER 55 H 0.07 0.09 0.05 -0.55 8.46 8.11 1ub5A1 SER 55 HA 0.06 0.30 0.43 -0.75 4.49 4.52 1ub5A1 SER 55 HB2 0.00 0.14 0.08 -0.04 3.95 4.14 1ub5A1 SER 55 HB3 0.01 0.05 -0.21 -0.04 3.93 3.74 1ub5A1 GLY 56 H 0.06 -0.03 -0.13 -0.55 8.43 7.79 1ub5A1 GLY 56 HA2 0.04 0.14 0.41 -0.51 4.01 4.09 1ub5A1 GLY 56 HA3 0.05 -0.03 0.27 -0.51 4.01 3.79 1ub5A1 GLY 57 H 0.08 0.27 -0.82 -0.55 8.43 7.41 1ub5A1 GLY 57 HA2 0.07 0.10 0.19 -0.51 4.01 3.85 1ub5A1 GLY 57 HA3 0.05 0.15 0.62 -0.51 4.01 4.33 1ub5A1 ILE 58 H 0.07 -0.07 -0.21 -0.55 8.25 7.48 1ub5A1 ILE 58 HA -0.05 0.12 0.50 -0.75 4.18 4.00 1ub5A1 ILE 58 HB 0.10 -0.13 0.07 -0.04 1.89 1.89 1ub5A1 ILE 58 HG12 0.05 -0.10 -0.08 -0.04 1.49 1.32 1ub5A1 ILE 58 HG13 0.05 0.01 -0.01 -0.04 1.21 1.22 1ub5A1 ILE 58 HG23 -0.39 0.04 -0.08 -0.04 0.93 0.47 1ub5A1 ILE 58 HD13 -0.00 0.03 -0.07 -0.04 0.88 0.80 1ub5A1 THR 59 H -0.14 0.14 0.26 -0.55 8.28 7.99 1ub5A1 THR 59 HA -0.04 0.29 1.10 -0.75 4.39 4.98 1ub5A1 THR 59 HB -0.28 0.00 0.11 -0.04 4.32 4.11 1ub5A1 THR 59 HG23 0.07 0.04 0.04 -0.04 1.22 1.33 1ub5A1 TYR 60 H -0.08 0.64 0.42 -0.55 8.29 8.72 1ub5A1 TYR 60 HA 0.06 0.15 0.90 -0.75 4.56 4.92 1ub5A1 TYR 60 HB2 0.43 -0.07 0.02 -0.04 3.06 3.40 1ub5A1 TYR 60 HB3 0.42 0.01 -0.01 -0.04 2.98 3.36 1ub5A1 TYR 60 HD2 0.10 0.06 -0.16 -0.04 7.15 7.11 1ub5A1 TYR 60 HE2 0.05 -0.04 -0.10 -0.04 6.85 6.71 1ub5A1 TYR 61 H 0.28 0.26 0.18 -0.55 8.29 8.46 1ub5A1 TYR 61 HA -0.53 0.24 0.87 -0.75 4.56 4.39 1ub5A1 TYR 61 HB2 -0.04 -0.08 0.00 -0.04 3.06 2.90 1ub5A1 TYR 61 HB3 -0.16 0.11 0.05 -0.04 2.98 2.94 1ub5A1 TYR 61 HD2 -0.04 0.07 -0.04 -0.04 7.15 7.10 1ub5A1 TYR 61 HE2 0.03 -0.06 -0.12 -0.04 6.85 6.67 1ub5A1 PRO 62 HA 0.20 0.12 0.64 -0.51 4.44 4.89 1ub5A1 PRO 62 HB2 0.05 -0.08 0.11 -0.04 2.28 2.32 1ub5A1 PRO 62 HB3 0.22 0.06 0.07 -0.04 2.02 2.33 1ub5A1 PRO 62 HG2 -0.18 -0.17 0.06 -0.04 2.03 1.70 1ub5A1 PRO 62 HG3 -0.26 0.38 0.09 -0.04 2.03 2.20 1ub5A1 PRO 62 HD2 -0.45 0.41 0.25 -0.04 3.68 3.85 1ub5A1 PRO 62 HD3 -1.79 0.06 -0.16 -0.04 3.65 1.71 1ub5A1 ASP 63 H 0.06 0.17 0.18 -0.55 8.40 8.26 1ub5A1 ASP 63 HA -0.00 0.10 0.41 -0.75 4.63 4.38 1ub5A1 ASP 63 HB2 0.02 -0.03 0.13 -0.04 2.71 2.79 1ub5A1 ASP 63 HB3 -0.00 0.07 0.03 -0.04 2.70 2.76 1ub5A1 SER 64 H -0.03 0.03 -0.21 -0.55 8.46 7.70 1ub5A1 SER 64 HA -0.08 0.06 0.34 -0.75 4.49 4.06 1ub5A1 SER 64 HB2 -0.09 0.05 0.01 -0.04 3.95 3.88 1ub5A1 SER 64 HB3 -0.03 -0.04 0.08 -0.04 3.93 3.90 1ub5A1 VAL 65 H -0.18 0.20 -0.36 -0.55 8.24 7.35 1ub5A1 VAL 65 HA -0.49 0.26 0.95 -0.75 4.13 4.09 1ub5A1 VAL 65 HB -1.34 -0.08 0.09 -0.04 2.12 0.75 1ub5A1 VAL 65 HG13 -0.51 -0.01 -0.20 -0.04 0.97 0.21 1ub5A1 VAL 65 HG23 -0.14 0.01 -0.04 -0.04 0.95 0.74 1ub5A1 ALA 66 H -0.14 0.20 -0.01 -0.55 8.40 7.90 1ub5A1 ALA 66 HA -0.30 -0.02 0.40 -0.75 4.34 3.67 1ub5A1 ALA 66 HB3 -0.04 0.03 0.02 -0.04 1.41 1.38 1ub5A1 GLY 67 H -0.32 0.15 0.19 -0.55 8.43 7.90 1ub5A1 GLY 67 HA2 -0.12 -0.03 0.36 -0.51 4.01 3.70 1ub5A1 GLY 67 HA3 -0.10 0.14 0.59 -0.51 4.01 4.13 1ub5A1 ARG 68 H -0.18 0.55 -0.28 -0.55 8.46 7.99 1ub5A1 ARG 68 HA -0.02 0.14 0.90 -0.75 4.34 4.62 1ub5A1 ARG 68 HB2 -0.21 0.03 0.06 -0.04 1.90 1.74 1ub5A1 ARG 68 HB3 0.08 0.18 0.03 -0.04 1.80 2.04 1ub5A1 ARG 68 HG2 -0.04 -0.05 -0.15 -0.04 1.67 1.39 1ub5A1 ARG 68 HG3 -0.10 0.02 -0.22 -0.04 1.67 1.34 1ub5A1 ARG 68 HD2 -0.03 0.23 0.05 -0.04 3.22 3.43 1ub5A1 ARG 68 HD3 -0.06 -0.09 -0.01 -0.04 3.22 3.01 1ub5A1 PHE 69 H -0.09 0.34 0.19 -0.55 8.34 8.23 1ub5A1 PHE 69 HA -0.14 0.35 1.02 -0.75 4.62 5.10 1ub5A1 PHE 69 HB2 -0.14 -0.01 0.03 -0.04 3.15 2.99 1ub5A1 PHE 69 HB3 -0.07 -0.04 -0.11 -0.04 3.06 2.80 1ub5A1 PHE 69 HD2 -0.07 -0.02 -0.43 -0.04 7.28 6.72 1ub5A1 PHE 69 HE2 0.04 0.04 -0.09 -0.04 7.38 7.33 1ub5A1 PHE 69 HZ -0.00 -0.02 -0.07 -0.04 7.32 7.19 1ub5A1 THR 70 H -0.03 0.61 0.24 -0.55 8.28 8.55 1ub5A1 THR 70 HA 0.13 0.15 0.91 -0.75 4.39 4.83 1ub5A1 THR 70 HB -0.01 -0.07 0.07 -0.04 4.32 4.27 1ub5A1 THR 70 HG23 0.09 -0.00 -0.19 -0.04 1.22 1.07 1ub5A1 ILE 71 H 0.44 0.18 0.11 -0.55 8.25 8.42 1ub5A1 ILE 71 HA 0.16 0.28 0.91 -0.75 4.18 4.78 1ub5A1 ILE 71 HB 0.25 -0.05 -0.04 -0.04 1.89 2.01 1ub5A1 ILE 71 HG12 0.23 -0.01 -0.26 -0.04 1.49 1.41 1ub5A1 ILE 71 HG13 0.49 0.21 0.04 -0.04 1.21 1.91 1ub5A1 ILE 71 HG23 0.05 -0.00 -0.05 -0.04 0.93 0.88 1ub5A1 ILE 71 HD13 0.32 -0.05 -0.35 -0.04 0.88 0.76 1ub5A1 SER 72 H 0.25 0.49 0.26 -0.55 8.46 8.91 1ub5A1 SER 72 HA 0.15 0.19 0.71 -0.75 4.49 4.79 1ub5A1 SER 72 HB2 0.15 -0.01 0.03 -0.04 3.95 4.08 1ub5A1 SER 72 HB3 0.12 0.07 -0.25 -0.04 3.93 3.83 1ub5A1 ARG 73 H 0.15 0.27 0.17 -0.55 8.46 8.50 1ub5A1 ARG 73 HA 0.14 0.27 1.02 -0.75 4.34 5.02 1ub5A1 ARG 73 HB2 0.09 0.05 -0.18 -0.04 1.90 1.82 1ub5A1 ARG 73 HB3 0.11 0.02 0.00 -0.04 1.80 1.89 1ub5A1 ARG 73 HG2 0.13 -0.14 -0.49 -0.04 1.67 1.13 1ub5A1 ARG 73 HG3 0.17 0.05 -0.19 -0.04 1.67 1.66 1ub5A1 ARG 73 HD2 0.19 -0.17 -0.50 -0.04 3.22 2.70 1ub5A1 ARG 73 HD3 0.11 0.05 -0.25 -0.04 3.22 3.08 1ub5A1 ASP 74 H 0.14 0.75 0.25 -0.55 8.40 8.99 1ub5A1 ASP 74 HA 0.14 0.16 0.87 -0.75 4.63 5.05 1ub5A1 ASP 74 HB2 0.32 0.10 0.04 -0.04 2.71 3.13 1ub5A1 ASP 74 HB3 0.16 -0.02 0.22 -0.04 2.70 3.02 1ub5A1 ASN 75 H 0.09 0.31 0.04 -0.55 8.53 8.42 1ub5A1 ASN 75 HA 0.09 0.04 0.37 -0.75 4.76 4.51 1ub5A1 ASN 75 HB2 0.06 0.00 0.10 -0.04 2.88 3.00 1ub5A1 ASN 75 HB3 0.05 0.04 0.02 -0.04 2.79 2.86 1ub5A1 ASN 75 HD21 0.06 0.13 0.02 -0.04 7.03 7.20 1ub5A1 ASN 75 HD22 0.05 -0.02 0.03 -0.04 7.74 7.76 1ub5A1 VAL 76 H 0.06 0.04 -0.17 -0.55 8.24 7.62 1ub5A1 VAL 76 HA 0.02 0.15 0.50 -0.75 4.13 4.06 1ub5A1 VAL 76 HB 0.04 -0.08 0.10 -0.04 2.12 2.14 1ub5A1 VAL 76 HG13 0.02 0.03 -0.11 -0.04 0.97 0.87 1ub5A1 VAL 76 HG23 0.03 0.00 0.03 -0.04 0.95 0.97 1ub5A1 ARG 77 H 0.06 0.01 -0.07 -0.55 8.46 7.90 1ub5A1 ARG 77 HA 0.01 0.17 0.56 -0.75 4.34 4.33 1ub5A1 ARG 77 HB2 0.08 -0.07 0.04 -0.04 1.90 1.91 1ub5A1 ARG 77 HB3 0.04 0.06 0.02 -0.04 1.80 1.89 1ub5A1 ARG 77 HG2 0.03 0.06 0.01 -0.04 1.67 1.73 1ub5A1 ARG 77 HG3 0.04 -0.07 -0.03 -0.04 1.67 1.57 1ub5A1 ARG 77 HD2 0.06 0.03 -0.01 -0.04 3.22 3.26 1ub5A1 ARG 77 HD3 0.04 0.02 -0.01 -0.04 3.22 3.23 1ub5A1 ASN 78 H 0.04 0.11 -0.53 -0.55 8.53 7.61 1ub5A1 ASN 78 HA 0.05 -0.05 0.31 -0.75 4.76 4.32 1ub5A1 ASN 78 HB2 -0.09 0.05 -0.17 -0.04 2.88 2.63 1ub5A1 ASN 78 HB3 -0.16 0.15 0.33 -0.04 2.79 3.06 1ub5A1 ASN 78 HD21 -0.72 0.37 0.24 -0.04 7.03 6.88 1ub5A1 ASN 78 HD22 -0.41 0.08 0.20 -0.04 7.74 7.56 1ub5A1 ILE 79 H 0.13 0.29 0.15 -0.55 8.25 8.28 1ub5A1 ILE 79 HA 0.17 0.39 1.05 -0.75 4.18 5.04 1ub5A1 ILE 79 HB -0.13 -0.15 0.02 -0.04 1.89 1.58 1ub5A1 ILE 79 HG12 0.01 0.12 -0.14 -0.04 1.49 1.44 1ub5A1 ILE 79 HG13 0.03 -0.05 -0.79 -0.04 1.21 0.36 1ub5A1 ILE 79 HG23 -0.47 0.02 -0.10 -0.04 0.93 0.34 1ub5A1 ILE 79 HD13 0.09 -0.02 -0.08 -0.04 0.88 0.83 1ub5A1 LEU 80 H -0.01 0.72 0.39 -0.55 8.37 8.93 1ub5A1 LEU 80 HA -0.07 0.17 0.99 -0.75 4.35 4.69 1ub5A1 LEU 80 HB2 -0.85 -0.03 0.01 -0.04 1.64 0.73 1ub5A1 LEU 80 HB3 -0.25 -0.05 -0.01 -0.04 1.64 1.29 1ub5A1 LEU 80 HG -0.54 -0.04 -0.08 -0.04 1.64 0.94 1ub5A1 LEU 80 HD13 -0.67 -0.02 -0.18 -0.04 0.93 0.01 1ub5A1 LEU 80 HD23 0.15 0.05 0.02 -0.04 0.89 1.07 1ub5A1 TYR 81 H 0.27 0.74 0.37 -0.55 8.29 9.12 1ub5A1 TYR 81 HA 0.24 0.33 1.11 -0.75 4.56 5.49 1ub5A1 TYR 81 HB2 0.08 -0.08 -0.03 -0.04 3.06 2.99 1ub5A1 TYR 81 HB3 0.01 0.02 -0.01 -0.04 2.98 2.97 1ub5A1 TYR 81 HD2 0.07 0.08 -0.19 -0.04 7.15 7.07 1ub5A1 TYR 81 HE2 0.06 -0.03 -0.13 -0.04 6.85 6.71 1ub5A1 LEU 82 H -0.10 0.57 0.14 -0.55 8.37 8.44 1ub5A1 LEU 82 HA -0.28 0.19 0.73 -0.75 4.35 4.24 1ub5A1 LEU 82 HB2 -2.43 -0.02 -0.23 -0.04 1.64 -1.09 1ub5A1 LEU 82 HB3 -1.17 -0.08 0.12 -0.04 1.64 0.47 1ub5A1 LEU 82 HG -1.31 -0.04 -0.14 -0.04 1.64 0.11 1ub5A1 LEU 82 HD13 -0.74 -0.00 -0.18 -0.04 0.93 -0.03 1ub5A1 LEU 82 HD23 -0.21 0.03 -0.22 -0.04 0.89 0.44 1ub5A1 GLN 83 H -0.13 0.72 0.24 -0.55 8.47 8.75 1ub5A1 GLN 83 HA -0.22 0.09 0.88 -0.75 4.36 4.36 1ub5A1 GLN 83 HB2 -0.11 -0.05 0.07 -0.04 2.15 2.02 1ub5A1 GLN 83 HB3 -0.09 -0.01 0.20 -0.04 2.02 2.08 1ub5A1 GLN 83 HG2 -0.08 -0.04 -0.07 -0.04 2.40 2.17 1ub5A1 GLN 83 HG3 -0.11 0.06 -0.27 -0.04 2.39 2.04 1ub5A1 GLN 83 HE21 -0.11 -0.03 -0.08 -0.04 6.97 6.72 1ub5A1 GLN 83 HE22 -0.12 -0.03 -0.04 -0.04 7.69 7.45 1ub5A1 MET 84 H -0.33 0.85 0.48 -0.55 8.47 8.92 1ub5A1 MET 84 HA -0.53 0.17 0.99 -0.75 4.52 4.39 1ub5A1 MET 84 HB2 -0.44 -0.04 0.11 -0.04 2.15 1.73 1ub5A1 MET 84 HB3 -0.65 0.01 -0.01 -0.04 2.03 1.34 1ub5A1 MET 84 HG2 -1.94 -0.02 -0.20 -0.04 2.63 0.42 1ub5A1 MET 84 HG3 -0.82 0.07 -0.20 -0.04 2.56 1.57 1ub5A1 MET 84 HE3 -0.57 0.01 -0.17 -0.04 2.10 1.32 1ub5A1 SER 85 H 0.15 0.35 0.15 -0.55 8.46 8.56 1ub5A1 SER 85 HA -0.03 0.08 0.78 -0.75 4.49 4.57 1ub5A1 SER 85 HB2 0.01 0.20 0.06 -0.04 3.95 4.18 1ub5A1 SER 85 HB3 -0.01 -0.08 0.07 -0.04 3.93 3.87 1ub5A1 SER 86 H -0.00 0.18 0.03 -0.55 8.46 8.13 1ub5A1 SER 86 HA 0.01 0.10 0.33 -0.75 4.49 4.16 1ub5A1 SER 86 HB2 0.01 0.11 -0.05 -0.04 3.95 3.98 1ub5A1 SER 86 HB3 -0.00 -0.05 0.17 -0.04 3.93 4.01 1ub5A1 LEU 87 H 0.02 0.55 -0.33 -0.55 8.37 8.07 1ub5A1 LEU 87 HA 0.12 0.08 0.31 -0.75 4.35 4.10 1ub5A1 LEU 87 HB2 0.01 0.03 -0.12 -0.04 1.64 1.52 1ub5A1 LEU 87 HB3 0.04 -0.03 -0.24 -0.04 1.64 1.37 1ub5A1 LEU 87 HG -0.01 0.04 -0.28 -0.04 1.64 1.36 1ub5A1 LEU 87 HD13 -0.07 -0.02 -0.37 -0.04 0.93 0.42 1ub5A1 LEU 87 HD23 0.09 0.00 -0.13 -0.04 0.89 0.81 1ub5A1 ARG 88 H 0.07 0.19 0.19 -0.55 8.46 8.36 1ub5A1 ARG 88 HA 0.03 0.16 0.88 -0.75 4.34 4.65 1ub5A1 ARG 88 HB2 0.01 0.08 0.11 -0.04 1.90 2.06 1ub5A1 ARG 88 HB3 0.02 -0.19 0.08 -0.04 1.80 1.67 1ub5A1 ARG 88 HG2 -0.00 -0.04 0.05 -0.04 1.67 1.63 1ub5A1 ARG 88 HG3 0.01 0.07 -0.06 -0.04 1.67 1.65 1ub5A1 ARG 88 HD2 -0.02 -0.00 -0.00 -0.04 3.22 3.15 1ub5A1 ARG 88 HD3 -0.01 0.26 0.01 -0.04 3.22 3.44 1ub5A1 SER 89 H 0.03 0.19 0.17 -0.55 8.46 8.31 1ub5A1 SER 89 HA 0.06 0.25 0.48 -0.75 4.49 4.53 1ub5A1 SER 89 HB2 0.05 0.05 0.13 -0.04 3.95 4.14 1ub5A1 SER 89 HB3 0.04 0.01 0.18 -0.04 3.93 4.12 1ub5A1 GLU 90 H 0.03 0.04 -0.26 -0.55 8.60 7.86 1ub5A1 GLU 90 HA 0.04 0.10 0.44 -0.75 4.29 4.12 1ub5A1 GLU 90 HB2 0.02 0.04 0.10 -0.04 2.09 2.21 1ub5A1 GLU 90 HB3 0.02 -0.03 0.09 -0.04 1.99 2.02 1ub5A1 GLU 90 HG2 0.01 -0.16 -0.03 -0.04 2.34 2.12 1ub5A1 GLU 90 HG3 0.00 0.10 -0.23 -0.04 2.34 2.17 1ub5A1 ASP 91 H 0.08 0.51 -0.50 -0.55 8.40 7.95 1ub5A1 ASP 91 HA 0.15 0.12 0.55 -0.75 4.63 4.70 1ub5A1 ASP 91 HB2 0.16 0.10 0.02 -0.04 2.71 2.94 1ub5A1 ASP 91 HB3 0.34 -0.03 0.01 -0.04 2.70 2.98 1ub5A1 THR 92 H 0.10 0.33 -0.20 -0.55 8.28 7.97 1ub5A1 THR 92 HA 0.13 0.19 0.53 -0.75 4.39 4.48 1ub5A1 THR 92 HB 0.08 0.05 0.22 -0.04 4.32 4.64 1ub5A1 THR 92 HG23 0.07 -0.01 0.02 -0.04 1.22 1.27 1ub5A1 ALA 93 H 0.17 0.58 0.48 -0.55 8.40 9.09 1ub5A1 ALA 93 HA 0.02 0.02 0.39 -0.75 4.34 4.02 1ub5A1 ALA 93 HB3 -0.15 0.05 -0.26 -0.04 1.41 1.02 1ub5A1 LEU 94 H -0.04 0.62 0.26 -0.55 8.37 8.67 1ub5A1 LEU 94 HA 0.02 0.09 0.72 -0.75 4.35 4.43 1ub5A1 LEU 94 HB2 -0.02 0.01 0.04 -0.04 1.64 1.62 1ub5A1 LEU 94 HB3 -0.04 -0.03 0.18 -0.04 1.64 1.71 1ub5A1 LEU 94 HG -0.51 -0.04 -0.25 -0.04 1.64 0.80 1ub5A1 LEU 94 HD13 -0.06 0.03 -0.36 -0.04 0.93 0.49 1ub5A1 LEU 94 HD23 -0.01 0.04 -0.06 -0.04 0.89 0.82 1ub5A1 TYR 95 H 0.23 0.72 0.31 -0.55 8.29 9.00 1ub5A1 TYR 95 HA 0.14 0.21 0.99 -0.75 4.56 5.14 1ub5A1 TYR 95 HB2 0.05 0.02 0.15 -0.04 3.06 3.25 1ub5A1 TYR 95 HB3 0.27 -0.01 -0.05 -0.04 2.98 3.15 1ub5A1 TYR 95 HD2 0.02 0.02 -0.11 -0.04 7.15 7.05 1ub5A1 TYR 95 HE2 0.10 0.06 -0.07 -0.04 6.85 6.90 1ub5A1 TYR 96 H 0.39 0.93 0.44 -0.55 8.29 9.51 1ub5A1 TYR 96 HA 0.18 0.04 1.00 -0.75 4.56 5.03 1ub5A1 TYR 96 HB2 0.03 -0.02 -0.02 -0.04 3.06 3.00 1ub5A1 TYR 96 HB3 0.06 0.04 -0.10 -0.04 2.98 2.95 1ub5A1 TYR 96 HD2 0.07 -0.02 -0.22 -0.04 7.15 6.94 1ub5A1 TYR 96 HE2 0.04 0.06 -0.20 -0.04 6.85 6.71 1ub5A1 CYS 97 H 0.05 0.04 0.22 -0.55 8.50 8.25 1ub5A1 CYS 97 HA -1.05 0.29 0.80 -0.75 4.58 3.87 1ub5A1 CYS 97 HB2 -1.02 0.05 -0.01 -0.04 2.97 1.94 1ub5A1 CYS 97 HB3 -0.23 -0.15 0.10 -0.04 2.97 2.65 1ub5A1 ALA 98 H -0.30 0.66 0.31 -0.55 8.40 8.53 1ub5A1 ALA 98 HA 0.06 0.24 0.92 -0.75 4.34 4.81 1ub5A1 ALA 98 HB3 0.12 -0.01 -0.22 -0.04 1.41 1.26 1ub5A1 ARG 99 H 0.07 0.68 0.18 -0.55 8.46 8.84 1ub5A1 ARG 99 HA -0.04 0.12 0.73 -0.75 4.34 4.39 1ub5A1 ARG 99 HB2 -0.03 -0.04 -0.02 -0.04 1.90 1.77 1ub5A1 ARG 99 HB3 0.01 0.03 0.24 -0.04 1.80 2.03 1ub5A1 ARG 99 HG2 -0.41 -0.03 -0.06 -0.04 1.67 1.13 1ub5A1 ARG 99 HG3 -0.58 -0.02 -0.07 -0.04 1.67 0.97 1ub5A1 ARG 99 HD2 -0.16 -0.11 -0.33 -0.04 3.22 2.58 1ub5A1 ARG 99 HD3 -0.72 -0.05 -0.10 -0.04 3.22 2.30 1ub5A1 GLY 100 H 0.02 0.25 -0.07 -0.55 8.43 8.09 1ub5A1 GLY 100 HA2 0.06 0.06 0.30 -0.51 4.01 3.91 1ub5A1 GLY 100 HA3 0.02 -0.00 0.19 -0.51 4.01 3.71 1ub5A1 GLN 101 H 0.00 0.03 -0.18 -0.55 8.47 7.77 1ub5A1 GLN 101 HA 0.00 0.05 0.39 -0.75 4.36 4.04 1ub5A1 GLN 101 HB2 0.08 0.00 0.00 -0.04 2.15 2.19 1ub5A1 GLN 101 HB3 0.07 0.02 -0.03 -0.04 2.02 2.03 1ub5A1 GLN 101 HG2 0.03 0.03 0.03 -0.04 2.40 2.44 1ub5A1 GLN 101 HG3 0.04 -0.02 0.05 -0.04 2.39 2.42 1ub5A1 GLN 101 HE21 0.08 0.03 0.05 -0.04 6.97 7.08 1ub5A1 GLN 101 HE22 0.04 0.03 0.03 -0.04 7.69 7.75 1ub5A1 GLY 102 H 0.00 0.06 0.11 -0.55 8.43 8.06 1ub5A1 GLY 102 HA2 -0.01 -0.02 0.34 -0.51 4.01 3.81 1ub5A1 GLY 102 HA3 0.00 -0.01 0.38 -0.51 4.01 3.87 1ub5A1 ARG 103 H -0.04 0.14 0.17 -0.55 8.46 8.18 1ub5A1 ARG 103 HA -0.11 0.13 0.76 -0.75 4.34 4.36 1ub5A1 ARG 103 HB2 -0.10 -0.07 0.07 -0.04 1.90 1.75 1ub5A1 ARG 103 HB3 -0.14 -0.03 0.17 -0.04 1.80 1.76 1ub5A1 ARG 103 HG2 -0.28 0.07 -0.01 -0.04 1.67 1.41 1ub5A1 ARG 103 HG3 -0.21 -0.07 0.01 -0.04 1.67 1.35 1ub5A1 ARG 103 HD2 -0.57 -0.08 -0.05 -0.04 3.22 2.48 1ub5A1 ARG 103 HD3 -0.94 0.07 -0.38 -0.04 3.22 1.93 1ub5A1 PRO 104 HA -0.02 0.31 0.42 -0.51 4.44 4.64 1ub5A1 PRO 104 HB2 0.26 -0.06 -0.06 -0.04 2.28 2.38 1ub5A1 PRO 104 HB3 0.21 -0.06 -0.03 -0.04 2.02 2.11 1ub5A1 PRO 104 HG2 0.09 -0.06 0.02 -0.04 2.03 2.05 1ub5A1 PRO 104 HG3 0.03 0.25 -0.03 -0.04 2.03 2.23 1ub5A1 PRO 104 HD2 -0.08 0.01 0.15 -0.04 3.68 3.71 1ub5A1 PRO 104 HD3 -0.05 0.37 0.22 -0.04 3.65 4.14 1ub5A1 TYR 105 H 0.07 0.41 0.23 -0.55 8.29 8.46 1ub5A1 TYR 105 HA -0.46 0.18 0.82 -0.75 4.56 4.34 1ub5A1 TYR 105 HB2 -0.13 -0.04 0.11 -0.04 3.06 2.96 1ub5A1 TYR 105 HB3 -0.14 -0.07 -0.06 -0.04 2.98 2.67 1ub5A1 TYR 105 HD2 -0.21 0.01 -0.00 -0.04 7.15 6.91 1ub5A1 TYR 105 HE2 -0.13 -0.01 -0.01 -0.04 6.85 6.66 1ub5A1 TRP 106 H -0.44 0.36 0.21 -0.55 7.97 7.55 1ub5A1 TRP 106 HA 0.02 0.25 0.78 -0.75 4.62 4.91 1ub5A1 TRP 106 HB2 0.00 -0.04 0.05 -0.04 3.23 3.20 1ub5A1 TRP 106 HB3 -0.05 -0.02 -0.13 -0.04 3.23 2.99 1ub5A1 TRP 106 HD1 0.02 0.41 -0.21 -0.04 7.22 7.40 1ub5A1 TRP 106 HE1 -0.06 0.00 -0.05 -0.04 10.20 10.04 1ub5A1 TRP 106 HE3 -0.08 -0.04 -0.42 -0.04 7.59 7.02 1ub5A1 TRP 106 HZ2 -0.08 -0.00 -0.05 -0.04 7.44 7.27 1ub5A1 TRP 106 HZ3 -0.10 0.01 -0.15 -0.04 7.13 6.85 1ub5A1 TRP 106 HH2 -0.09 -0.00 -0.06 -0.04 7.19 7.00 1ub5A1 GLY 107 H 0.34 0.15 0.22 -0.55 8.43 8.59 1ub5A1 GLY 107 HA2 0.16 0.27 0.70 -0.51 4.01 4.64 1ub5A1 GLY 107 HA3 0.19 -0.14 0.40 -0.51 4.01 3.95 1ub5A1 GLN 108 H 0.16 0.14 0.29 -0.55 8.47 8.51 1ub5A1 GLN 108 HA 0.29 0.16 0.65 -0.75 4.36 4.70 1ub5A1 GLN 108 HB2 0.09 -0.01 0.18 -0.04 2.15 2.38 1ub5A1 GLN 108 HB3 0.10 0.04 0.16 -0.04 2.02 2.27 1ub5A1 GLN 108 HG2 0.10 -0.03 0.10 -0.04 2.40 2.54 1ub5A1 GLN 108 HG3 0.07 0.01 0.09 -0.04 2.39 2.51 1ub5A1 GLN 108 HE21 0.12 0.01 0.00 -0.04 6.97 7.06 1ub5A1 GLN 108 HE22 0.11 -0.00 -0.04 -0.04 7.69 7.72 1ub5A1 GLY 109 H 0.11 -0.19 -0.11 -0.55 8.43 7.70 1ub5A1 GLY 109 HA2 -0.22 0.13 0.39 -0.51 4.01 3.80 1ub5A1 GLY 109 HA3 -0.64 0.14 0.38 -0.51 4.01 3.38 1ub5A1 THR 110 H -0.00 0.59 0.28 -0.55 8.28 8.60 1ub5A1 THR 110 HA 0.01 0.19 0.86 -0.75 4.39 4.70 1ub5A1 THR 110 HB 0.08 0.02 -0.33 -0.04 4.32 4.06 1ub5A1 THR 110 HG23 0.12 0.05 -0.05 -0.04 1.22 1.29 1ub5A1 LEU 111 H 0.01 0.17 0.10 -0.55 8.37 8.10 1ub5A1 LEU 111 HA 0.06 0.15 0.78 -0.75 4.35 4.59 1ub5A1 LEU 111 HB2 0.00 0.02 0.01 -0.04 1.64 1.63 1ub5A1 LEU 111 HB3 0.00 -0.02 0.07 -0.04 1.64 1.65 1ub5A1 LEU 111 HG 0.01 -0.01 -0.47 -0.04 1.64 1.14 1ub5A1 LEU 111 HD13 0.03 0.04 -0.19 -0.04 0.93 0.77 1ub5A1 LEU 111 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 1ub5A1 VAL 112 H 0.15 0.86 0.44 -0.55 8.24 9.14 1ub5A1 VAL 112 HA -0.01 0.09 1.05 -0.75 4.13 4.50 1ub5A1 VAL 112 HB 0.23 0.09 0.20 -0.04 2.12 2.61 1ub5A1 VAL 112 HG13 -0.07 -0.01 -0.26 -0.04 0.97 0.58 1ub5A1 VAL 112 HG23 -0.31 -0.01 -0.15 -0.04 0.95 0.44 1ub5A1 THR 113 H 0.01 0.69 0.22 -0.55 8.28 8.64 1ub5A1 THR 113 HA 0.06 0.11 1.00 -0.75 4.39 4.80 1ub5A1 THR 113 HB -0.00 -0.00 0.07 -0.04 4.32 4.34 1ub5A1 THR 113 HG23 0.01 -0.00 -0.14 -0.04 1.22 1.04 1ub5A1 VAL 114 H 0.07 0.19 0.09 -0.55 8.24 8.04 1ub5A1 VAL 114 HA 0.04 0.47 0.92 -0.75 4.13 4.81 1ub5A1 VAL 114 HB 0.07 -0.05 -0.05 -0.04 2.12 2.04 1ub5A1 VAL 114 HG13 0.04 -0.01 -0.60 -0.04 0.97 0.36 1ub5A1 VAL 114 HG23 0.05 0.00 -0.32 -0.04 0.95 0.64 1ub5A1 SER 115 H 0.08 0.66 0.25 -0.55 8.46 8.90 1ub5A1 SER 115 HA 0.09 0.03 0.61 -0.75 4.49 4.46 1ub5A1 SER 115 HB2 0.23 -0.16 0.09 -0.04 3.95 4.07 1ub5A1 SER 115 HB3 0.26 0.08 -0.16 -0.04 3.93 4.07 1ub5A1 SER 116 H 0.03 0.04 0.21 -0.55 8.46 8.20 1ub5A1 SER 116 HA 0.03 0.21 0.85 -0.75 4.49 4.82 1ub5A1 SER 116 HB2 0.01 -0.03 0.07 -0.04 3.95 3.96 1ub5A1 SER 116 HB3 -0.01 -0.01 0.04 -0.04 3.93 3.90 1ub5A1 ALA 117 H -0.01 -0.16 0.07 -0.55 8.40 7.75 1ub5A1 ALA 117 HA -0.12 0.02 0.36 -0.75 4.34 3.84 1ub5A1 ALA 117 HB3 -0.54 0.02 0.03 -0.04 1.41 0.88 1ub5A1 LYS 118 H -0.07 0.07 0.12 -0.55 8.42 7.98 1ub5A1 LYS 118 HA 0.07 0.11 0.55 -0.75 4.32 4.30 1ub5A1 LYS 118 HB2 0.01 -0.02 0.05 -0.04 1.87 1.87 1ub5A1 LYS 118 HB3 0.04 0.09 -0.05 -0.04 1.79 1.83 1ub5A1 LYS 118 HG2 -0.01 -0.07 0.06 -0.04 1.46 1.40 1ub5A1 LYS 118 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 1ub5A1 LYS 118 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1ub5A1 LYS 118 HD3 0.02 0.09 -0.05 -0.04 1.68 1.70 1ub5A1 LYS 118 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 1ub5A1 LYS 118 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1ub5A1 THR 119 H 0.12 0.10 0.12 -0.55 8.28 8.07 1ub5A1 THR 119 HA 0.32 0.15 0.37 -0.75 4.39 4.47 1ub5A1 THR 119 HB 0.09 -0.05 0.10 -0.04 4.32 4.42 1ub5A1 THR 119 HG23 0.06 -0.02 0.15 -0.04 1.22 1.37 1ub5A1 THR 120 H 0.33 0.30 0.34 -0.55 8.28 8.70 1ub5A1 THR 120 HA 0.13 0.18 1.01 -0.75 4.39 4.96 1ub5A1 THR 120 HB 0.18 -0.08 0.09 -0.04 4.32 4.46 1ub5A1 THR 120 HG23 0.09 0.04 0.03 -0.04 1.22 1.34 1ub5A1 PRO 121 HA 0.33 0.04 0.46 -0.51 4.44 4.76 1ub5A1 PRO 121 HB2 0.07 0.06 -0.03 -0.04 2.28 2.34 1ub5A1 PRO 121 HB3 0.09 0.02 0.07 -0.04 2.02 2.16 1ub5A1 PRO 121 HG2 0.07 0.02 0.02 -0.04 2.03 2.09 1ub5A1 PRO 121 HG3 0.05 0.00 0.05 -0.04 2.03 2.10 1ub5A1 PRO 121 HD2 0.09 0.07 0.25 -0.04 3.68 4.04 1ub5A1 PRO 121 HD3 0.09 0.17 0.19 -0.04 3.65 4.06 1ub5A1 PRO 122 HA 0.07 0.23 0.41 -0.51 4.44 4.64 1ub5A1 PRO 122 HB2 -0.21 -0.00 -0.19 -0.04 2.28 1.83 1ub5A1 PRO 122 HB3 -0.43 0.02 -0.10 -0.04 2.02 1.47 1ub5A1 PRO 122 HG2 -0.10 -0.02 -0.07 -0.04 2.03 1.81 1ub5A1 PRO 122 HG3 -0.20 0.01 -0.14 -0.04 2.03 1.65 1ub5A1 PRO 122 HD2 0.10 0.04 0.12 -0.04 3.68 3.91 1ub5A1 PRO 122 HD3 0.09 0.14 0.12 -0.04 3.65 3.95 1ub5A1 SER 123 H -0.01 0.65 0.28 -0.55 8.46 8.83 1ub5A1 SER 123 HA -0.18 0.10 0.75 -0.75 4.49 4.41 1ub5A1 SER 123 HB2 -0.11 -0.01 0.15 -0.04 3.95 3.94 1ub5A1 SER 123 HB3 -0.48 -0.03 -0.02 -0.04 3.93 3.36 1ub5A1 VAL 124 H -0.28 0.19 0.09 -0.55 8.24 7.69 1ub5A1 VAL 124 HA -0.21 0.35 1.04 -0.75 4.13 4.56 1ub5A1 VAL 124 HB -0.14 -0.04 0.03 -0.04 2.12 1.93 1ub5A1 VAL 124 HG13 -0.10 -0.01 -0.26 -0.04 0.97 0.56 1ub5A1 VAL 124 HG23 -0.14 0.02 -0.23 -0.04 0.95 0.55 1ub5A1 TYR 125 H -0.03 0.76 0.31 -0.55 8.29 8.79 1ub5A1 TYR 125 HA 0.03 0.20 0.97 -0.75 4.56 5.00 1ub5A1 TYR 125 HB2 0.05 -0.06 0.12 -0.04 3.06 3.12 1ub5A1 TYR 125 HB3 0.04 0.06 0.03 -0.04 2.98 3.08 1ub5A1 TYR 125 HD2 0.03 0.02 -0.06 -0.04 7.15 7.10 1ub5A1 TYR 125 HE2 0.03 -0.01 -0.09 -0.04 6.85 6.74 1ub5A1 PRO 126 HA 0.14 0.11 0.63 -0.51 4.44 4.81 1ub5A1 PRO 126 HB2 0.13 -0.03 -0.01 -0.04 2.28 2.33 1ub5A1 PRO 126 HB3 0.09 0.01 0.00 -0.04 2.02 2.08 1ub5A1 PRO 126 HG2 0.11 0.02 0.10 -0.04 2.03 2.22 1ub5A1 PRO 126 HG3 0.09 0.03 0.07 -0.04 2.03 2.18 1ub5A1 PRO 126 HD2 0.20 0.10 0.26 -0.04 3.68 4.20 1ub5A1 PRO 126 HD3 0.10 0.18 0.16 -0.04 3.65 4.05 1ub5A1 ALA 127 H 0.20 0.60 0.34 -0.55 8.40 8.98 1ub5A1 ALA 127 HA 0.12 0.15 0.87 -0.75 4.34 4.72 1ub5A1 ALA 127 HB3 0.14 -0.03 -0.05 -0.04 1.41 1.43 1ub5A1 ALA 128 H 0.13 0.22 0.03 -0.55 8.40 8.22 1ub5A1 ALA 128 HA 0.15 0.22 0.92 -0.75 4.34 4.87 1ub5A1 ALA 128 HB3 0.29 -0.00 -0.02 -0.04 1.41 1.64 1ub5A1 PRO 129 HA 0.03 0.04 0.50 -0.51 4.44 4.50 1ub5A1 PRO 129 HB2 -0.03 0.01 -0.08 -0.04 2.28 2.14 1ub5A1 PRO 129 HB3 -0.09 0.01 0.04 -0.04 2.02 1.94 1ub5A1 PRO 129 HG2 0.13 0.05 0.07 -0.04 2.03 2.23 1ub5A1 PRO 129 HG3 -0.53 0.02 0.01 -0.04 2.03 1.49 1ub5A1 PRO 129 HD2 0.28 0.06 0.18 -0.04 3.68 4.17 1ub5A1 PRO 129 HD3 -0.07 0.22 0.12 -0.04 3.65 3.88 1ub5A1 GLY 130 H 0.04 0.10 -0.01 -0.55 8.43 8.02 1ub5A1 GLY 130 HA2 0.09 0.22 0.84 -0.51 4.01 4.65 1ub5A1 GLY 130 HA3 0.05 -0.02 0.35 -0.51 4.01 3.88 1ub5A1 CYS 131 H 0.03 0.13 0.11 -0.55 8.50 8.22 1ub5A1 CYS 131 HA 0.03 0.06 0.59 -0.75 4.58 4.51 1ub5A1 CYS 131 HB2 0.02 0.00 0.17 -0.04 2.97 3.12 1ub5A1 CYS 131 HB3 0.02 0.03 -0.00 -0.04 2.97 2.98 1ub5A1 GLY 132 H 0.02 0.12 0.18 -0.55 8.43 8.21 1ub5A1 GLY 132 HA2 0.01 0.01 0.41 -0.51 4.01 3.93 1ub5A1 GLY 132 HA3 0.01 0.04 0.39 -0.51 4.01 3.94 1ub5A1 ASP 133 H 0.01 0.12 0.09 -0.55 8.40 8.06 1ub5A1 ASP 133 HA -0.02 0.27 0.85 -0.75 4.63 4.98 1ub5A1 ASP 133 HB2 -0.02 0.03 -0.12 -0.04 2.71 2.57 1ub5A1 ASP 133 HB3 -0.06 -0.06 0.02 -0.04 2.70 2.57 1ub5A1 THR 134 H -0.05 0.19 0.06 -0.55 8.28 7.92 1ub5A1 THR 134 HA -0.04 0.14 0.49 -0.75 4.39 4.23 1ub5A1 THR 134 HB -0.07 0.01 0.20 -0.04 4.32 4.42 1ub5A1 THR 134 HG23 -0.05 0.01 0.06 -0.04 1.22 1.20 1ub5A1 THR 135 H -0.04 0.44 -0.56 -0.55 8.28 7.57 1ub5A1 THR 135 HA -0.15 0.03 0.32 -0.75 4.39 3.84 1ub5A1 THR 135 HB 0.01 0.01 0.18 -0.04 4.32 4.48 1ub5A1 THR 135 HG23 0.07 -0.00 -0.05 -0.04 1.22 1.20 1ub5A1 GLY 136 H -0.12 0.44 0.37 -0.55 8.43 8.57 1ub5A1 GLY 136 HA2 -0.02 0.03 0.45 -0.51 4.01 3.96 1ub5A1 GLY 136 HA3 -0.04 0.03 0.29 -0.51 4.01 3.79 1ub5A1 SER 137 H -0.02 0.13 0.14 -0.55 8.46 8.16 1ub5A1 SER 137 HA -0.03 -0.31 0.50 -0.75 4.49 3.90 1ub5A1 SER 137 HB2 -0.01 0.01 0.17 -0.04 3.95 4.08 1ub5A1 SER 137 HB3 -0.02 0.07 0.15 -0.04 3.93 4.08 1ub5A1 SER 138 H -0.05 -0.31 0.37 -0.55 8.46 7.92 1ub5A1 SER 138 HA -0.07 0.02 0.19 -0.75 4.49 3.88 1ub5A1 SER 138 HB2 -0.05 0.24 0.10 -0.04 3.95 4.21 1ub5A1 SER 138 HB3 -0.06 0.01 -0.02 -0.04 3.93 3.82 1ub5A1 VAL 139 H -0.16 0.65 0.37 -0.55 8.24 8.55 1ub5A1 VAL 139 HA -0.20 0.21 0.99 -0.75 4.13 4.38 1ub5A1 VAL 139 HB -0.46 0.05 -0.01 -0.04 2.12 1.65 1ub5A1 VAL 139 HG13 -0.57 0.02 0.00 -0.04 0.97 0.39 1ub5A1 VAL 139 HG23 -0.63 -0.00 -0.13 -0.04 0.95 0.15 1ub5A1 THR 140 H -0.15 0.15 0.15 -0.55 8.28 7.89 1ub5A1 THR 140 HA -0.11 0.29 1.03 -0.75 4.39 4.85 1ub5A1 THR 140 HB -0.05 -0.05 0.18 -0.04 4.32 4.36 1ub5A1 THR 140 HG23 -0.00 0.01 -0.10 -0.04 1.22 1.09 1ub5A1 LEU 141 H -0.13 0.57 0.40 -0.55 8.37 8.66 1ub5A1 LEU 141 HA 0.06 0.29 0.97 -0.75 4.35 4.91 1ub5A1 LEU 141 HB2 -0.08 -0.05 0.04 -0.04 1.64 1.50 1ub5A1 LEU 141 HB3 0.23 -0.04 0.12 -0.04 1.64 1.90 1ub5A1 LEU 141 HG -0.08 -0.01 -0.20 -0.04 1.64 1.31 1ub5A1 LEU 141 HD13 0.46 -0.01 -0.04 -0.04 0.93 1.30 1ub5A1 LEU 141 HD23 0.23 0.02 -0.01 -0.04 0.89 1.09 1ub5A1 GLY 142 H 0.26 0.36 0.34 -0.55 8.43 8.84 1ub5A1 GLY 142 HA2 0.43 0.12 0.66 -0.51 4.01 4.71 1ub5A1 GLY 142 HA3 0.23 0.04 0.44 -0.51 4.01 4.21 1ub5A1 CYS 143 H 0.42 0.54 0.34 -0.55 8.50 9.25 1ub5A1 CYS 143 HA 0.17 0.25 1.00 -0.75 4.58 5.24 1ub5A1 CYS 143 HB2 0.04 -0.04 0.05 -0.04 2.97 2.97 1ub5A1 CYS 143 HB3 -0.02 0.05 -0.12 -0.04 2.97 2.84 1ub5A1 LEU 144 H 0.15 0.77 0.29 -0.55 8.37 9.03 1ub5A1 LEU 144 HA 0.14 0.09 0.92 -0.75 4.35 4.76 1ub5A1 LEU 144 HB2 0.15 -0.02 -0.01 -0.04 1.64 1.72 1ub5A1 LEU 144 HB3 0.23 0.03 0.16 -0.04 1.64 2.02 1ub5A1 LEU 144 HG 0.23 0.01 -0.36 -0.04 1.64 1.48 1ub5A1 LEU 144 HD13 0.13 0.02 -0.13 -0.04 0.93 0.90 1ub5A1 LEU 144 HD23 0.16 -0.01 -0.09 -0.04 0.89 0.91 1ub5A1 VAL 145 H 0.11 0.87 0.44 -0.55 8.24 9.11 1ub5A1 VAL 145 HA -0.03 0.39 1.09 -0.75 4.13 4.82 1ub5A1 VAL 145 HB 0.01 0.00 0.13 -0.04 2.12 2.22 1ub5A1 VAL 145 HG13 -0.25 -0.01 -0.21 -0.04 0.97 0.46 1ub5A1 VAL 145 HG23 -0.06 -0.01 -0.25 -0.04 0.95 0.58 1ub5A1 LYS 146 H 0.05 0.56 0.34 -0.55 8.42 8.82 1ub5A1 LYS 146 HA 0.25 0.24 1.01 -0.75 4.32 5.06 1ub5A1 LYS 146 HB2 0.12 -0.03 0.12 -0.04 1.87 2.03 1ub5A1 LYS 146 HB3 0.16 -0.02 -0.19 -0.04 1.79 1.71 1ub5A1 LYS 146 HG2 0.22 0.04 -0.03 -0.04 1.46 1.65 1ub5A1 LYS 146 HG3 0.17 0.04 -0.26 -0.04 1.46 1.36 1ub5A1 LYS 146 HD2 0.22 -0.02 -0.11 -0.04 1.69 1.73 1ub5A1 LYS 146 HD3 0.33 -0.01 -0.09 -0.04 1.68 1.88 1ub5A1 LYS 146 HE2 0.08 -0.02 -0.06 -0.04 2.99 2.95 1ub5A1 LYS 146 HE3 0.10 0.02 -0.07 -0.04 2.99 3.00 1ub5A1 GLY 147 H 0.08 0.20 0.11 -0.55 8.43 8.27 1ub5A1 GLY 147 HA2 0.04 -0.01 0.30 -0.51 4.01 3.83 1ub5A1 GLY 147 HA3 0.09 0.05 0.44 -0.51 4.01 4.07 1ub5A1 TYR 148 H 0.07 0.24 -0.12 -0.55 8.29 7.93 1ub5A1 TYR 148 HA 0.08 0.43 0.76 -0.75 4.56 5.07 1ub5A1 TYR 148 HB2 -0.40 0.08 -0.03 -0.04 3.06 2.67 1ub5A1 TYR 148 HB3 -0.14 -0.10 -0.31 -0.04 2.98 2.39 1ub5A1 TYR 148 HD2 -0.16 0.10 -0.29 -0.04 7.15 6.76 1ub5A1 TYR 148 HE2 -0.04 0.17 -0.21 -0.04 6.85 6.73 1ub5A1 PHE 149 H 0.43 0.60 0.20 -0.55 8.34 9.02 1ub5A1 PHE 149 HA 0.24 -0.09 0.30 -0.75 4.62 4.31 1ub5A1 PHE 149 HB2 -0.00 0.13 -0.08 -0.04 3.15 3.16 1ub5A1 PHE 149 HB3 0.08 0.05 0.03 -0.04 3.06 3.17 1ub5A1 PHE 149 HD2 0.02 0.04 -0.28 -0.04 7.28 7.02 1ub5A1 PHE 149 HE2 0.06 0.00 -0.16 -0.04 7.38 7.25 1ub5A1 PHE 149 HZ 0.06 -0.06 -0.07 -0.04 7.32 7.20 1ub5A1 PRO 150 HA -1.14 0.07 0.25 -0.51 4.44 3.11 1ub5A1 PRO 150 HB2 -0.12 0.05 -0.04 -0.04 2.28 2.13 1ub5A1 PRO 150 HB3 -0.36 -0.03 0.07 -0.04 2.02 1.66 1ub5A1 PRO 150 HG2 -0.15 0.03 0.03 -0.04 2.03 1.89 1ub5A1 PRO 150 HG3 -0.49 0.04 -0.04 -0.04 2.03 1.50 1ub5A1 PRO 150 HD2 -0.03 0.02 0.19 -0.04 3.68 3.82 1ub5A1 PRO 150 HD3 -0.02 0.19 0.30 -0.04 3.65 4.08 1ub5A1 GLU 151 H -0.22 0.08 0.04 -0.55 8.60 7.96 1ub5A1 GLU 151 HA -0.22 0.10 0.30 -0.75 4.29 3.72 1ub5A1 GLU 151 HB2 -1.38 -0.03 0.02 -0.04 2.09 0.66 1ub5A1 GLU 151 HB3 -0.34 0.02 0.03 -0.04 1.99 1.65 1ub5A1 GLU 151 HG2 -0.21 0.01 -0.20 -0.04 2.34 1.90 1ub5A1 GLU 151 HG3 -0.75 -0.03 -0.05 -0.04 2.34 1.47 1ub5A1 PRO 152 HA 0.01 0.01 0.38 -0.51 4.44 4.34 1ub5A1 PRO 152 HB2 0.03 0.01 -0.02 -0.04 2.28 2.26 1ub5A1 PRO 152 HB3 -0.00 0.02 0.03 -0.04 2.02 2.02 1ub5A1 PRO 152 HG2 0.06 0.04 -0.09 -0.04 2.03 2.00 1ub5A1 PRO 152 HG3 -0.02 0.03 -0.04 -0.04 2.03 1.97 1ub5A1 PRO 152 HD2 -0.06 -0.13 -0.22 -0.04 3.68 3.23 1ub5A1 PRO 152 HD3 -0.07 0.10 0.04 -0.04 3.65 3.68 1ub5A1 VAL 153 H 0.00 0.23 0.27 -0.55 8.24 8.20 1ub5A1 VAL 153 HA -0.01 0.22 0.85 -0.75 4.13 4.43 1ub5A1 VAL 153 HB -0.49 0.07 -0.24 -0.04 2.12 1.43 1ub5A1 VAL 153 HG13 -0.20 0.00 -0.08 -0.04 0.97 0.65 1ub5A1 VAL 153 HG23 -0.36 -0.01 -0.19 -0.04 0.95 0.35 1ub5A1 THR 154 H -0.06 0.67 0.33 -0.55 8.28 8.68 1ub5A1 THR 154 HA -0.03 0.21 1.13 -0.75 4.39 4.94 1ub5A1 THR 154 HB -0.03 -0.05 0.11 -0.04 4.32 4.31 1ub5A1 THR 154 HG23 -0.01 0.00 -0.17 -0.04 1.22 1.00 1ub5A1 VAL 155 H -0.01 0.21 0.14 -0.55 8.24 8.03 1ub5A1 VAL 155 HA -0.13 0.31 0.98 -0.75 4.13 4.53 1ub5A1 VAL 155 HB 0.06 -0.01 0.06 -0.04 2.12 2.19 1ub5A1 VAL 155 HG13 -0.17 -0.02 -0.26 -0.04 0.97 0.48 1ub5A1 VAL 155 HG23 -0.04 0.01 -0.21 -0.04 0.95 0.67 1ub5A1 THR 156 H -0.19 0.66 0.31 -0.55 8.28 8.51 1ub5A1 THR 156 HA 0.07 0.20 0.96 -0.75 4.39 4.86 1ub5A1 THR 156 HB 0.01 -0.10 -0.03 -0.04 4.32 4.16 1ub5A1 THR 156 HG23 -0.00 0.02 -0.19 -0.04 1.22 1.01 1ub5A1 TRP 157 H 0.31 0.24 0.06 -0.55 7.97 8.03 1ub5A1 TRP 157 HA 0.01 0.39 1.09 -0.75 4.62 5.34 1ub5A1 TRP 157 HB2 -0.00 -0.05 0.07 -0.04 3.23 3.21 1ub5A1 TRP 157 HB3 0.01 0.07 -0.08 -0.04 3.23 3.19 1ub5A1 TRP 157 HD1 -0.01 0.03 -0.19 -0.04 7.22 7.00 1ub5A1 TRP 157 HE1 0.01 0.02 -0.29 -0.04 10.20 9.90 1ub5A1 TRP 157 HE3 0.04 0.02 -0.32 -0.04 7.59 7.29 1ub5A1 TRP 157 HZ2 0.05 0.13 -0.15 -0.04 7.44 7.43 1ub5A1 TRP 157 HZ3 0.07 0.02 -0.27 -0.04 7.13 6.91 1ub5A1 TRP 157 HH2 0.07 -0.04 -0.27 -0.04 7.19 6.91 1ub5A1 ASN 158 H 0.05 0.36 0.11 -0.55 8.53 8.50 1ub5A1 ASN 158 HA 0.04 0.06 0.29 -0.75 4.76 4.40 1ub5A1 ASN 158 HB2 0.12 0.12 -0.13 -0.04 2.88 2.96 1ub5A1 ASN 158 HB3 0.07 0.03 0.20 -0.04 2.79 3.05 1ub5A1 ASN 158 HD21 0.08 -0.11 0.04 -0.04 7.03 6.99 1ub5A1 ASN 158 HD22 0.05 0.01 0.07 -0.04 7.74 7.82 1ub5A1 SER 159 H 0.08 -0.09 -1.13 -0.55 8.46 6.77 1ub5A1 SER 159 HA 0.05 -0.04 0.26 -0.75 4.49 4.00 1ub5A1 SER 159 HB2 0.03 0.29 0.22 -0.04 3.95 4.45 1ub5A1 SER 159 HB3 0.02 -0.02 0.04 -0.04 3.93 3.94 1ub5A1 GLY 160 H 0.07 0.44 -0.85 -0.55 8.43 7.54 1ub5A1 GLY 160 HA2 0.03 0.11 0.62 -0.51 4.01 4.27 1ub5A1 GLY 160 HA3 0.04 0.01 0.36 -0.51 4.01 3.90 1ub5A1 GLY 161 H 0.06 0.38 -0.23 -0.55 8.43 8.10 1ub5A1 GLY 161 HA2 -0.00 0.12 0.94 -0.51 4.01 4.55 1ub5A1 GLY 161 HA3 0.06 -0.04 0.28 -0.51 4.01 3.80 1ub5A1 SER 164 H -0.06 0.10 0.20 -0.55 8.46 8.16 1ub5A1 SER 164 HA -0.05 0.26 0.98 -0.75 4.49 4.92 1ub5A1 SER 164 HB2 -0.03 0.03 -0.06 -0.04 3.95 3.86 1ub5A1 SER 164 HB3 -0.04 0.00 0.05 -0.04 3.93 3.90 1ub5A1 SER 165 H -0.14 -0.01 0.15 -0.55 8.46 7.92 1ub5A1 SER 165 HA -0.21 0.27 0.85 -0.75 4.49 4.64 1ub5A1 SER 165 HB2 -0.11 0.01 0.09 -0.04 3.95 3.91 1ub5A1 SER 165 HB3 -0.16 0.04 0.28 -0.04 3.93 4.04 1ub5A1 VAL 166 H -0.23 0.12 -0.45 -0.55 8.24 7.13 1ub5A1 VAL 166 HA -0.37 0.30 0.85 -0.75 4.13 4.15 1ub5A1 VAL 166 HB -0.09 0.02 -0.03 -0.04 2.12 1.98 1ub5A1 VAL 166 HG13 -0.18 -0.05 -0.12 -0.04 0.97 0.57 1ub5A1 VAL 166 HG23 -0.06 0.01 -0.13 -0.04 0.95 0.73 1ub5A1 HIS 167 H -0.13 0.61 0.24 -0.55 8.41 8.59 1ub5A1 HIS 167 HA -0.25 0.18 0.83 -0.75 4.63 4.64 1ub5A1 HIS 167 HB2 -0.15 -0.05 0.18 -0.04 3.26 3.20 1ub5A1 HIS 167 HB3 -0.65 -0.01 0.03 -0.04 3.20 2.53 1ub5A1 HIS 167 HD2 -0.03 -0.02 -0.14 -0.04 6.97 6.73 1ub5A1 HIS 167 HE1 -0.04 -0.02 -0.05 -0.04 7.75 7.60 1ub5A1 THR 168 H -0.13 0.22 0.04 -0.55 8.28 7.86 1ub5A1 THR 168 HA -0.03 0.14 1.01 -0.75 4.39 4.75 1ub5A1 THR 168 HB -0.01 -0.00 0.17 -0.04 4.32 4.43 1ub5A1 THR 168 HG23 0.06 0.02 -0.11 -0.04 1.22 1.15 1ub5A1 PHE 169 H 0.12 0.43 0.33 -0.55 8.34 8.66 1ub5A1 PHE 169 HA 0.06 0.11 0.61 -0.75 4.62 4.64 1ub5A1 PHE 169 HB2 0.07 -0.07 0.15 -0.04 3.15 3.26 1ub5A1 PHE 169 HB3 0.05 0.05 0.10 -0.04 3.06 3.22 1ub5A1 PHE 169 HD2 0.05 0.08 0.00 -0.04 7.28 7.37 1ub5A1 PHE 169 HE2 0.00 -0.05 -0.02 -0.04 7.38 7.26 1ub5A1 PHE 169 HZ -0.04 -0.03 -0.03 -0.04 7.32 7.19 1ub5A1 PRO 170 HA 0.08 -0.02 0.46 -0.51 4.44 4.45 1ub5A1 PRO 170 HB2 0.10 0.01 0.08 -0.04 2.28 2.42 1ub5A1 PRO 170 HB3 0.07 0.03 0.11 -0.04 2.02 2.19 1ub5A1 PRO 170 HG2 0.09 0.01 0.10 -0.04 2.03 2.19 1ub5A1 PRO 170 HG3 0.07 0.05 0.12 -0.04 2.03 2.23 1ub5A1 PRO 170 HD2 0.22 0.06 0.21 -0.04 3.68 4.13 1ub5A1 PRO 170 HD3 0.14 0.15 0.27 -0.04 3.65 4.16 1ub5A1 ALA 171 H 0.07 0.04 0.19 -0.55 8.40 8.15 1ub5A1 ALA 171 HA 0.16 0.22 0.54 -0.75 4.34 4.50 1ub5A1 ALA 171 HB3 0.10 -0.03 0.00 -0.04 1.41 1.44 1ub5A1 LEU 172 H 0.16 0.72 0.44 -0.55 8.37 9.14 1ub5A1 LEU 172 HA 0.14 0.12 0.95 -0.75 4.35 4.81 1ub5A1 LEU 172 HB2 0.08 0.01 0.14 -0.04 1.64 1.82 1ub5A1 LEU 172 HB3 0.06 0.01 0.02 -0.04 1.64 1.70 1ub5A1 LEU 172 HG 0.09 0.18 -0.17 -0.04 1.64 1.70 1ub5A1 LEU 172 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.89 1ub5A1 LEU 172 HD23 0.07 0.02 -0.01 -0.04 0.89 0.94 1ub5A1 LEU 173 H 0.12 0.14 0.13 -0.55 8.37 8.21 1ub5A1 LEU 173 HA -0.29 0.14 0.44 -0.75 4.35 3.89 1ub5A1 LEU 173 HB2 -0.02 0.02 0.03 -0.04 1.64 1.63 1ub5A1 LEU 173 HB3 -0.05 -0.01 0.08 -0.04 1.64 1.62 1ub5A1 LEU 173 HG -0.21 -0.18 -0.20 -0.04 1.64 1.01 1ub5A1 LEU 173 HD13 -1.01 0.05 -0.39 -0.04 0.93 -0.46 1ub5A1 LEU 173 HD23 -0.08 0.01 -0.06 -0.04 0.89 0.72 1ub5A1 GLN 174 H -0.17 0.91 0.28 -0.55 8.47 8.94 1ub5A1 GLN 174 HA -0.05 0.08 0.85 -0.75 4.36 4.48 1ub5A1 GLN 174 HB2 -0.01 0.06 -0.19 -0.04 2.15 1.96 1ub5A1 GLN 174 HB3 -0.03 0.06 0.14 -0.04 2.02 2.15 1ub5A1 GLN 174 HG2 -0.02 -0.01 -0.15 -0.04 2.40 2.18 1ub5A1 GLN 174 HG3 -0.01 -0.02 0.02 -0.04 2.39 2.33 1ub5A1 GLN 174 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.90 1ub5A1 GLN 174 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 1ub5A1 SER 175 H -0.06 0.18 0.09 -0.55 8.46 8.12 1ub5A1 SER 175 HA -0.06 0.03 0.33 -0.75 4.49 4.03 1ub5A1 SER 175 HB2 -0.05 0.21 -0.04 -0.04 3.95 4.03 1ub5A1 SER 175 HB3 -0.05 0.01 0.22 -0.04 3.93 4.07 1ub5A1 GLY 176 H -0.15 0.00 -0.36 -0.55 8.43 7.37 1ub5A1 GLY 176 HA2 -0.23 -0.05 0.24 -0.51 4.01 3.46 1ub5A1 GLY 176 HA3 -0.20 0.19 0.69 -0.51 4.01 4.19 1ub5A1 LEU 177 H -0.17 0.42 -0.29 -0.55 8.37 7.78 1ub5A1 LEU 177 HA -0.15 0.29 0.87 -0.75 4.35 4.60 1ub5A1 LEU 177 HB2 -0.07 0.01 0.03 -0.04 1.64 1.57 1ub5A1 LEU 177 HB3 -0.05 -0.04 -0.08 -0.04 1.64 1.43 1ub5A1 LEU 177 HG -0.09 -0.03 -0.34 -0.04 1.64 1.13 1ub5A1 LEU 177 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.85 1ub5A1 LEU 177 HD23 -0.04 0.07 -0.24 -0.04 0.89 0.64 1ub5A1 TYR 178 H -0.26 0.82 0.24 -0.55 8.29 8.54 1ub5A1 TYR 178 HA -0.16 0.19 0.72 -0.75 4.56 4.56 1ub5A1 TYR 178 HB2 -1.30 0.12 -0.08 -0.04 3.06 1.76 1ub5A1 TYR 178 HB3 -0.47 -0.01 -0.12 -0.04 2.98 2.35 1ub5A1 TYR 178 HD2 -0.08 0.07 -0.41 -0.04 7.15 6.68 1ub5A1 TYR 178 HE2 0.03 -0.04 -0.10 -0.04 6.85 6.70 1ub5A1 THR 179 H 0.12 0.44 0.36 -0.55 8.28 8.65 1ub5A1 THR 179 HA 0.26 0.27 1.07 -0.75 4.39 5.23 1ub5A1 THR 179 HB 0.09 -0.00 0.12 -0.04 4.32 4.48 1ub5A1 THR 179 HG23 0.13 0.00 -0.08 -0.04 1.22 1.23 1ub5A1 MET 180 H 0.24 0.95 0.46 -0.55 8.47 9.58 1ub5A1 MET 180 HA 0.17 0.11 0.63 -0.75 4.52 4.67 1ub5A1 MET 180 HB2 0.18 0.25 0.04 -0.04 2.15 2.57 1ub5A1 MET 180 HB3 0.21 -0.09 -0.15 -0.04 2.03 1.97 1ub5A1 MET 180 HG2 0.25 -0.04 -0.14 -0.04 2.63 2.66 1ub5A1 MET 180 HG3 0.12 -0.06 -0.12 -0.04 2.56 2.46 1ub5A1 MET 180 HE3 0.10 0.01 -0.02 -0.04 2.10 2.15 1ub5A1 SER 181 H 0.24 0.24 0.23 -0.55 8.46 8.63 1ub5A1 SER 181 HA 0.18 0.29 1.15 -0.75 4.49 5.35 1ub5A1 SER 181 HB2 0.20 0.01 -0.01 -0.04 3.95 4.11 1ub5A1 SER 181 HB3 0.14 -0.02 -0.04 -0.04 3.93 3.96 1ub5A1 SER 182 H 0.28 0.45 0.30 -0.55 8.46 8.94 1ub5A1 SER 182 HA 0.25 0.29 0.99 -0.75 4.49 5.26 1ub5A1 SER 182 HB2 0.22 0.04 -0.12 -0.04 3.95 4.05 1ub5A1 SER 182 HB3 0.40 -0.06 0.08 -0.04 3.93 4.30 1ub5A1 SER 183 H 0.19 0.52 0.29 -0.55 8.46 8.92 1ub5A1 SER 183 HA 0.09 0.28 1.23 -0.75 4.49 5.34 1ub5A1 SER 183 HB2 0.08 0.09 0.10 -0.04 3.95 4.18 1ub5A1 SER 183 HB3 0.26 -0.06 0.01 -0.04 3.93 4.10 1ub5A1 VAL 184 H -0.30 0.82 0.39 -0.55 8.24 8.60 1ub5A1 VAL 184 HA -0.46 0.26 0.83 -0.75 4.13 4.01 1ub5A1 VAL 184 HB -1.99 -0.03 -0.22 -0.04 2.12 -0.17 1ub5A1 VAL 184 HG13 -0.92 0.00 -0.20 -0.04 0.97 -0.19 1ub5A1 VAL 184 HG23 -0.50 -0.00 -0.12 -0.04 0.95 0.28 1ub5A1 THR 185 H -0.25 0.21 0.17 -0.55 8.28 7.86 1ub5A1 THR 185 HA -0.14 0.39 1.13 -0.75 4.39 5.00 1ub5A1 THR 185 HB -0.10 -0.02 0.11 -0.04 4.32 4.28 1ub5A1 THR 185 HG23 -0.07 -0.01 -0.18 -0.04 1.22 0.92 1ub5A1 VAL 186 H -0.11 0.47 0.32 -0.55 8.24 8.37 1ub5A1 VAL 186 HA -0.05 0.16 0.70 -0.75 4.13 4.19 1ub5A1 VAL 186 HB 0.02 0.08 -0.01 -0.04 2.12 2.17 1ub5A1 VAL 186 HG13 -0.04 -0.01 -0.25 -0.04 0.97 0.63 1ub5A1 VAL 186 HG23 0.03 -0.00 -0.16 -0.04 0.95 0.78 1ub5A1 PRO 187 HA -0.03 -0.41 0.73 -0.51 4.44 4.21 1ub5A1 PRO 187 HB2 0.01 -0.05 0.05 -0.04 2.28 2.25 1ub5A1 PRO 187 HB3 -0.01 0.10 0.14 -0.04 2.02 2.21 1ub5A1 PRO 187 HG2 0.02 0.02 0.04 -0.04 2.03 2.07 1ub5A1 PRO 187 HG3 0.01 0.12 0.06 -0.04 2.03 2.18 1ub5A1 PRO 187 HD2 0.00 0.18 0.21 -0.04 3.68 4.04 1ub5A1 PRO 187 HD3 -0.02 0.18 0.17 -0.04 3.65 3.94 1ub5A1 SER 188 H -0.03 0.04 0.23 -0.55 8.46 8.15 1ub5A1 SER 188 HA 0.04 0.11 0.34 -0.75 4.49 4.23 1ub5A1 SER 188 HB2 -0.06 0.61 -0.29 -0.04 3.95 4.17 1ub5A1 SER 188 HB3 0.01 -0.09 -0.26 -0.04 3.93 3.55 1ub5A1 SER 189 H 0.03 -0.01 -0.44 -0.55 8.46 7.49 1ub5A1 SER 189 HA 0.06 0.11 0.35 -0.75 4.49 4.26 1ub5A1 SER 189 HB2 0.03 -0.01 -0.03 -0.04 3.95 3.90 1ub5A1 SER 189 HB3 0.03 0.06 0.12 -0.04 3.93 4.10 1ub5A1 THR 190 H 0.11 0.21 -0.77 -0.55 8.28 7.29 1ub5A1 THR 190 HA 0.07 0.18 0.57 -0.75 4.39 4.47 1ub5A1 THR 190 HB 0.05 -0.02 -0.22 -0.04 4.32 4.09 1ub5A1 THR 190 HG23 0.07 0.04 -0.14 -0.04 1.22 1.14 1ub5A1 TRP 191 H 0.28 0.24 -0.04 -0.55 7.97 7.90 1ub5A1 TRP 191 HA 0.02 0.02 0.33 -0.75 4.62 4.24 1ub5A1 TRP 191 HB2 0.01 -0.07 0.09 -0.04 3.23 3.22 1ub5A1 TRP 191 HB3 0.01 0.09 0.10 -0.04 3.23 3.39 1ub5A1 TRP 191 HD1 0.03 -0.02 0.02 -0.04 7.22 7.21 1ub5A1 TRP 191 HE1 0.05 -0.03 -0.03 -0.04 10.20 10.14 1ub5A1 TRP 191 HE3 0.01 0.02 -0.03 -0.04 7.59 7.55 1ub5A1 TRP 191 HZ2 0.04 -0.04 -0.03 -0.04 7.44 7.37 1ub5A1 TRP 191 HZ3 0.02 -0.01 -0.03 -0.04 7.13 7.06 1ub5A1 TRP 191 HH2 0.02 0.08 -0.01 -0.04 7.19 7.24 1ub5A1 PRO 192 HA -0.23 0.09 0.51 -0.51 4.44 4.31 1ub5A1 PRO 192 HB2 -0.05 0.02 0.16 -0.04 2.28 2.37 1ub5A1 PRO 192 HB3 -0.10 0.01 0.06 -0.04 2.02 1.95 1ub5A1 PRO 192 HG2 0.03 0.07 -0.11 -0.04 2.03 1.98 1ub5A1 PRO 192 HG3 0.05 0.02 -0.00 -0.04 2.03 2.05 1ub5A1 PRO 192 HD2 0.17 0.02 -0.14 -0.04 3.68 3.69 1ub5A1 PRO 192 HD3 0.23 0.10 0.07 -0.04 3.65 4.00 1ub5A1 SER 193 H -0.02 0.52 -0.31 -0.55 8.46 8.11 1ub5A1 SER 193 HA -0.00 0.12 0.69 -0.75 4.49 4.54 1ub5A1 SER 193 HB2 0.05 0.20 -0.05 -0.04 3.95 4.12 1ub5A1 SER 193 HB3 0.03 -0.07 0.14 -0.04 3.93 3.99 1ub5A1 THR 195 H -0.06 0.09 0.09 -0.55 8.28 7.86 1ub5A1 THR 195 HA -0.03 0.00 0.38 -0.75 4.39 3.99 1ub5A1 THR 195 HB 0.01 0.29 0.40 -0.04 4.32 4.99 1ub5A1 THR 195 HG23 0.01 -0.04 -0.17 -0.04 1.22 0.99 1ub5A1 VAL 196 H 0.06 0.24 0.14 -0.55 8.24 8.13 1ub5A1 VAL 196 HA 0.19 0.19 0.85 -0.75 4.13 4.61 1ub5A1 VAL 196 HB 0.29 -0.02 0.18 -0.04 2.12 2.52 1ub5A1 VAL 196 HG13 0.42 -0.01 -0.17 -0.04 0.97 1.17 1ub5A1 VAL 196 HG23 0.25 0.03 -0.10 -0.04 0.95 1.09 1ub5A1 THR 197 H 0.17 0.23 0.07 -0.55 8.28 8.20 1ub5A1 THR 197 HA 0.01 0.27 1.15 -0.75 4.39 5.07 1ub5A1 THR 197 HB -0.00 -0.04 -0.02 -0.04 4.32 4.21 1ub5A1 THR 197 HG23 -0.08 0.01 -0.43 -0.04 1.22 0.68 1ub5A1 CYS 198 H -0.33 0.54 0.24 -0.55 8.50 8.41 1ub5A1 CYS 198 HA -1.16 0.18 0.87 -0.75 4.58 3.71 1ub5A1 CYS 198 HB2 -1.33 0.01 -0.09 -0.04 2.97 1.52 1ub5A1 CYS 198 HB3 -2.37 -0.02 -0.08 -0.04 2.97 0.45 1ub5A1 SER 199 H -0.41 0.83 0.34 -0.55 8.46 8.68 1ub5A1 SER 199 HA -0.18 0.21 1.00 -0.75 4.49 4.77 1ub5A1 SER 199 HB2 -0.12 -0.04 -0.04 -0.04 3.95 3.70 1ub5A1 SER 199 HB3 -0.13 -0.04 0.19 -0.04 3.93 3.91 1ub5A1 VAL 200 H -0.15 0.89 0.30 -0.55 8.24 8.72 1ub5A1 VAL 200 HA -0.14 0.23 0.93 -0.75 4.13 4.39 1ub5A1 VAL 200 HB -0.14 -0.04 0.13 -0.04 2.12 2.04 1ub5A1 VAL 200 HG13 -0.18 0.00 -0.27 -0.04 0.97 0.47 1ub5A1 VAL 200 HG23 -0.17 0.00 -0.19 -0.04 0.95 0.55 1ub5A1 ALA 201 H -0.08 0.75 0.37 -0.55 8.40 8.88 1ub5A1 ALA 201 HA -0.03 0.21 1.07 -0.75 4.34 4.83 1ub5A1 ALA 201 HB3 -0.03 -0.02 0.04 -0.04 1.41 1.36 1ub5A1 HIS 202 H 0.04 0.77 0.20 -0.55 8.41 8.87 1ub5A1 HIS 202 HA -0.07 0.27 0.91 -0.75 4.63 4.99 1ub5A1 HIS 202 HB2 -0.13 0.02 -0.13 -0.04 3.26 2.98 1ub5A1 HIS 202 HB3 -0.05 -0.03 0.18 -0.04 3.20 3.26 1ub5A1 HIS 202 HD2 -0.01 0.57 0.05 -0.04 6.97 7.54 1ub5A1 HIS 202 HE1 0.16 0.28 -0.19 -0.04 7.75 7.96 1ub5A1 PRO 203 HA -0.07 0.03 0.39 -0.51 4.44 4.28 1ub5A1 PRO 203 HB2 -0.05 0.06 -0.03 -0.04 2.28 2.22 1ub5A1 PRO 203 HB3 -0.03 0.03 0.06 -0.04 2.02 2.03 1ub5A1 PRO 203 HG2 -0.03 0.04 -0.02 -0.04 2.03 1.98 1ub5A1 PRO 203 HG3 -0.01 0.04 -0.04 -0.04 2.03 1.98 1ub5A1 PRO 203 HD2 0.05 0.30 0.03 -0.04 3.68 4.01 1ub5A1 PRO 203 HD3 -0.01 0.08 -0.11 -0.04 3.65 3.57 1ub5A1 ALA 204 H -0.31 0.18 -0.44 -0.55 8.40 7.28 1ub5A1 ALA 204 HA -0.16 0.03 0.36 -0.75 4.34 3.82 1ub5A1 ALA 204 HB3 -0.43 0.02 -0.01 -0.04 1.41 0.95 1ub5A1 SER 205 H -0.53 0.41 -0.19 -0.55 8.46 7.61 1ub5A1 SER 205 HA -0.08 0.22 0.83 -0.75 4.49 4.71 1ub5A1 SER 205 HB2 0.03 0.00 0.06 -0.04 3.95 4.00 1ub5A1 SER 205 HB3 0.01 0.05 -0.27 -0.04 3.93 3.68 1ub5A1 SER 206 H -0.12 0.29 -0.33 -0.55 8.46 7.75 1ub5A1 SER 206 HA -0.05 -0.04 0.26 -0.75 4.49 3.91 1ub5A1 SER 206 HB2 -0.03 0.17 -0.03 -0.04 3.95 4.02 1ub5A1 SER 206 HB3 -0.02 -0.08 0.17 -0.04 3.93 3.96 1ub5A1 THR 207 H -0.03 0.26 -0.27 -0.55 8.28 7.68 1ub5A1 THR 207 HA -0.01 0.22 0.96 -0.75 4.39 4.81 1ub5A1 THR 207 HB 0.07 -0.06 -0.01 -0.04 4.32 4.27 1ub5A1 THR 207 HG23 0.00 -0.00 -0.15 -0.04 1.22 1.03 1ub5A1 THR 208 H -0.02 0.30 0.12 -0.55 8.28 8.13 1ub5A1 THR 208 HA -0.04 0.31 0.98 -0.75 4.39 4.88 1ub5A1 THR 208 HB -0.03 -0.01 0.06 -0.04 4.32 4.30 1ub5A1 THR 208 HG23 -0.05 -0.01 -0.25 -0.04 1.22 0.87 1ub5A1 VAL 209 H -0.07 0.74 0.27 -0.55 8.24 8.62 1ub5A1 VAL 209 HA -0.05 0.17 1.03 -0.75 4.13 4.52 1ub5A1 VAL 209 HB -0.10 -0.03 0.09 -0.04 2.12 2.04 1ub5A1 VAL 209 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.71 1ub5A1 VAL 209 HG23 -0.05 0.03 -0.14 -0.04 0.95 0.75 1ub5A1 ASP 210 H -0.06 0.24 0.15 -0.55 8.40 8.18 1ub5A1 ASP 210 HA -0.12 0.29 1.06 -0.75 4.63 5.10 1ub5A1 ASP 210 HB2 -0.05 0.00 0.10 -0.04 2.71 2.71 1ub5A1 ASP 210 HB3 -0.07 -0.01 -0.09 -0.04 2.70 2.49 1ub5A1 LYS 211 H -0.15 0.61 0.23 -0.55 8.42 8.56 1ub5A1 LYS 211 HA -0.04 0.17 0.94 -0.75 4.32 4.64 1ub5A1 LYS 211 HB2 -0.07 0.04 -0.15 -0.04 1.87 1.65 1ub5A1 LYS 211 HB3 -0.09 -0.06 0.07 -0.04 1.79 1.68 1ub5A1 LYS 211 HG2 0.02 -0.03 -0.15 -0.04 1.46 1.25 1ub5A1 LYS 211 HG3 0.02 -0.01 -0.28 -0.04 1.46 1.15 1ub5A1 LYS 211 HD2 0.03 -0.02 0.01 -0.04 1.69 1.67 1ub5A1 LYS 211 HD3 -0.01 0.02 0.07 -0.04 1.68 1.72 1ub5A1 LYS 211 HE2 -0.05 -0.07 -0.11 -0.04 2.99 2.72 1ub5A1 LYS 211 HE3 -0.00 0.14 -0.03 -0.04 2.99 3.06 1ub5A1 LYS 212 H -0.02 0.21 0.08 -0.55 8.42 8.14 1ub5A1 LYS 212 HA 0.01 0.15 0.78 -0.75 4.32 4.51 1ub5A1 LYS 212 HB2 -0.01 -0.01 -0.03 -0.04 1.87 1.78 1ub5A1 LYS 212 HB3 -0.01 -0.02 0.10 -0.04 1.79 1.81 1ub5A1 LYS 212 HG2 -0.01 0.08 -0.32 -0.04 1.46 1.16 1ub5A1 LYS 212 HG3 0.01 -0.01 -0.16 -0.04 1.46 1.25 1ub5A1 LYS 212 HD2 -0.02 0.01 -0.09 -0.04 1.69 1.55 1ub5A1 LYS 212 HD3 -0.01 -0.01 -0.09 -0.04 1.68 1.53 1ub5A1 LYS 212 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.88 1ub5A1 LYS 212 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.87 1ub5A1 LEU 213 H 0.11 0.51 0.30 -0.55 8.37 8.75 1ub5A1 LEU 213 HA 0.11 -0.04 0.40 -0.75 4.35 4.06 1ub5A1 LEU 213 HB2 0.25 0.03 0.22 -0.04 1.64 2.09 1ub5A1 LEU 213 HB3 0.28 -0.01 0.01 -0.04 1.64 1.89 1ub5A1 LEU 213 HG 0.26 0.08 0.09 -0.04 1.64 2.03 1ub5A1 LEU 213 HD13 0.53 -0.01 -0.04 -0.04 0.93 1.37 1ub5A1 LEU 213 HD23 0.22 0.01 -0.05 -0.04 0.89 1.02 1ub5A1 GLU 214 H 0.05 0.11 0.14 -0.55 8.60 8.36 1ub5A1 GLU 214 HA -0.02 0.04 0.21 -0.75 4.29 3.77 1ub5A1 GLU 214 HB2 -0.21 0.12 -0.24 -0.04 2.09 1.72 1ub5A1 GLU 214 HB3 -0.18 0.00 0.06 -0.04 1.99 1.83 1ub5A1 GLU 214 HG2 0.04 0.00 0.01 -0.04 2.34 2.35 1ub5A1 GLU 214 HG3 0.14 -0.05 -0.11 -0.04 2.34 2.27