============================================================================= 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. TRP 7 1.040 55.088 50.165 14.346 -99.200 -91.000 TRP6 7 1.020 53.405 51.563 15.213 -99.200 -91.000 TYR 8 0.840 61.734 51.030 13.405 -99.200 -91.000 TYR 15 0.840 54.292 65.431 18.967 -99.200 -91.000 PHE 19 1.000 45.345 68.697 13.603 -99.200 -91.000 TYR 26 0.840 66.648 66.626 16.942 -99.200 -91.000 PHE 31 1.000 68.577 55.625 16.563 -99.200 -91.000 TYR 35 0.840 54.508 57.246 18.443 -99.200 -91.000 TRP 37 1.040 56.933 65.723 21.947 -99.200 -91.000 TRP6 37 1.020 55.965 64.828 23.890 -99.200 -91.000 PHE 49 1.000 67.819 60.823 19.250 -99.200 -91.000 HIS 59 0.900 64.626 56.800 33.764 -99.200 -91.000 TRP 62 1.040 65.483 49.989 36.457 -99.200 -91.000 TRP6 62 1.020 65.559 48.538 38.316 -99.200 -91.000 PHE 72 1.000 50.546 39.366 41.022 -99.200 -91.000 PHE 83 1.000 49.975 40.304 49.549 -99.200 -91.000 TRP 88 1.040 51.874 52.292 45.010 -99.200 -91.000 TRP6 88 1.020 53.547 53.945 45.270 -99.200 -91.000 PHE 89 1.000 50.333 54.989 49.204 -99.200 -91.000 PHE 96 1.000 60.768 50.657 59.199 -99.200 -91.000 TYR 103 0.840 57.076 36.951 47.704 -99.200 -91.000 HIS 111 0.900 59.732 35.770 60.001 -99.200 -91.000 TRP 119 1.040 71.365 50.708 52.477 -99.200 -91.000 TRP6 119 1.020 73.397 50.572 53.649 -99.200 -91.000 TYR 132 0.840 78.542 41.635 37.241 -99.200 -91.000 TYR 147 0.840 67.524 47.638 22.202 -99.200 -91.000 PHE 152 1.000 71.109 39.775 30.487 -99.200 -91.000 PHE 164 1.000 66.522 43.638 18.361 -99.200 -91.000 PHE 180 1.000 50.371 59.485 30.775 -99.200 -91.000 PHE 183 1.000 53.824 62.744 36.596 -99.200 -91.000 PHE 185 1.000 50.216 52.687 39.653 -99.200 -91.000 PHE 186 1.000 56.147 57.462 41.492 -99.200 -91.000 HIS 203 0.900 36.388 57.308 37.467 -99.200 -91.000 TRP 213 1.040 37.621 67.729 37.057 -99.200 -91.000 TRP6 213 1.020 38.970 69.661 36.887 -99.200 -91.000 TYR 215 0.840 40.777 63.206 45.847 -99.200 -91.000 PHE 219 1.000 47.153 68.541 47.819 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bhwA1 ALA 10 HA 0.04 -0.04 0.15 -0.75 4.34 3.74 2bhwA1 ALA 10 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 2bhwA1 SER 11 H -0.00 0.17 0.09 -0.55 8.46 8.17 2bhwA1 SER 11 HA -0.00 0.13 0.65 -0.75 4.49 4.51 2bhwA1 SER 11 HB2 -0.02 0.03 -0.12 -0.04 3.95 3.80 2bhwA1 SER 11 HB3 -0.02 0.10 0.07 -0.04 3.93 4.04 2bhwA1 SER 12 H -0.01 0.15 0.13 -0.55 8.46 8.18 2bhwA1 SER 12 HA -0.02 0.08 0.73 -0.75 4.49 4.54 2bhwA1 SER 12 HB2 -0.02 0.04 0.07 -0.04 3.95 4.00 2bhwA1 SER 12 HB3 -0.03 0.01 0.09 -0.04 3.93 3.96 2bhwA1 GLY 13 H -0.01 0.10 0.14 -0.55 8.43 8.11 2bhwA1 GLY 13 HA2 0.02 0.02 0.23 -0.51 4.01 3.77 2bhwA1 GLY 13 HA3 -0.01 0.04 0.41 -0.51 4.01 3.94 2bhwA1 SER 14 H 0.02 -0.04 -0.23 -0.55 8.46 7.67 2bhwA1 SER 14 HA -0.09 0.13 0.17 -0.75 4.49 3.94 2bhwA1 SER 14 HB2 -0.15 0.03 0.16 -0.04 3.95 3.96 2bhwA1 SER 14 HB3 -0.03 -0.01 0.03 -0.04 3.93 3.88 2bhwA1 PRO 15 HA -0.29 0.28 0.45 -0.51 4.44 4.38 2bhwA1 PRO 15 HB2 -0.93 -0.02 0.05 -0.04 2.28 1.33 2bhwA1 PRO 15 HB3 -0.47 0.07 0.11 -0.04 2.02 1.68 2bhwA1 PRO 15 HG2 -2.24 0.00 -0.03 -0.04 2.03 -0.27 2bhwA1 PRO 15 HG3 -0.76 0.05 0.05 -0.04 2.03 1.34 2bhwA1 PRO 15 HD2 -0.51 0.03 0.14 -0.04 3.68 3.29 2bhwA1 PRO 15 HD3 -0.33 0.16 0.18 -0.04 3.65 3.62 2bhwA1 TRP 16 H -0.28 0.02 -0.43 -0.55 7.97 6.73 2bhwA1 TRP 16 HA -0.25 0.17 0.78 -0.75 4.62 4.56 2bhwA1 TRP 16 HB2 -0.16 0.00 -0.09 -0.04 3.23 2.94 2bhwA1 TRP 16 HB3 -0.39 -0.07 0.06 -0.04 3.23 2.79 2bhwA1 TRP 16 HD1 0.03 0.00 -0.02 -0.04 7.22 7.19 2bhwA1 TRP 16 HE1 0.00 0.02 -0.01 -0.04 10.20 10.17 2bhwA1 TRP 16 HE3 -0.25 0.09 -0.05 -0.04 7.59 7.33 2bhwA1 TRP 16 HZ2 0.01 0.00 -0.03 -0.04 7.44 7.38 2bhwA1 TRP 16 HZ3 -0.04 0.01 -0.07 -0.04 7.13 7.00 2bhwA1 TRP 16 HH2 0.03 0.00 -0.04 -0.04 7.19 7.14 2bhwA1 TYR 17 H 0.13 0.35 -0.21 -0.55 8.29 8.01 2bhwA1 TYR 17 HA 0.05 0.22 0.74 -0.75 4.56 4.81 2bhwA1 TYR 17 HB2 0.02 -0.15 -0.07 -0.04 3.06 2.82 2bhwA1 TYR 17 HB3 -0.00 0.06 0.07 -0.04 2.98 3.06 2bhwA1 TYR 17 HD2 0.05 -0.01 -0.24 -0.04 7.15 6.91 2bhwA1 TYR 17 HE2 0.02 -0.01 -0.26 -0.04 6.85 6.56 2bhwA1 GLY 18 H 0.14 0.65 0.26 -0.55 8.43 8.93 2bhwA1 GLY 18 HA2 0.04 0.05 0.39 -0.51 4.01 3.97 2bhwA1 GLY 18 HA3 0.03 0.11 0.64 -0.51 4.01 4.28 2bhwA1 PRO 19 HA 0.01 0.08 0.29 -0.51 4.44 4.30 2bhwA1 PRO 19 HB2 -0.00 0.04 -0.01 -0.04 2.28 2.27 2bhwA1 PRO 19 HB3 0.01 0.00 0.10 -0.04 2.02 2.09 2bhwA1 PRO 19 HG2 -0.01 0.06 -0.02 -0.04 2.03 2.03 2bhwA1 PRO 19 HG3 0.00 0.01 0.08 -0.04 2.03 2.07 2bhwA1 PRO 19 HD2 -0.00 0.12 0.04 -0.04 3.68 3.80 2bhwA1 PRO 19 HD3 0.01 0.09 0.24 -0.04 3.65 3.94 2bhwA1 ASP 20 H -0.01 0.04 -0.74 -0.55 8.40 7.15 2bhwA1 ASP 20 HA -0.03 0.24 0.95 -0.75 4.63 5.04 2bhwA1 ASP 20 HB2 -0.03 0.02 0.01 -0.04 2.71 2.66 2bhwA1 ASP 20 HB3 -0.05 -0.01 0.12 -0.04 2.70 2.72 2bhwA1 ARG 21 H -0.02 0.36 -0.35 -0.55 8.46 7.90 2bhwA1 ARG 21 HA -0.12 -0.02 0.34 -0.75 4.34 3.78 2bhwA1 ARG 21 HB2 -0.07 0.05 -0.07 -0.04 1.90 1.77 2bhwA1 ARG 21 HB3 -0.02 -0.12 -0.47 -0.04 1.80 1.15 2bhwA1 ARG 21 HG2 0.00 0.23 -0.16 -0.04 1.67 1.71 2bhwA1 ARG 21 HG3 -0.01 -0.02 -0.36 -0.04 1.67 1.23 2bhwA1 ARG 21 HD2 -0.03 0.21 -0.04 -0.04 3.22 3.32 2bhwA1 ARG 21 HD3 0.03 -0.18 -0.08 -0.04 3.22 2.95 2bhwA1 VAL 22 H -0.16 0.57 0.30 -0.55 8.24 8.41 2bhwA1 VAL 22 HA -0.05 0.08 0.59 -0.75 4.13 3.99 2bhwA1 VAL 22 HB -0.12 -0.01 0.10 -0.04 2.12 2.04 2bhwA1 VAL 22 HG13 -0.05 0.07 0.05 -0.04 0.97 1.00 2bhwA1 VAL 22 HG23 0.13 -0.03 -0.02 -0.04 0.95 0.99 2bhwA1 LYS 23 H 0.05 0.10 0.17 -0.55 8.42 8.18 2bhwA1 LYS 23 HA 0.24 0.22 0.91 -0.75 4.32 4.94 2bhwA1 LYS 23 HB2 0.04 0.03 -0.00 -0.04 1.87 1.90 2bhwA1 LYS 23 HB3 0.12 -0.12 0.04 -0.04 1.79 1.78 2bhwA1 LYS 23 HG2 0.15 -0.01 -0.15 -0.04 1.46 1.41 2bhwA1 LYS 23 HG3 0.11 0.08 -0.34 -0.04 1.46 1.27 2bhwA1 LYS 23 HD2 0.02 0.22 -0.44 -0.04 1.69 1.44 2bhwA1 LYS 23 HD3 0.03 -0.03 -0.17 -0.04 1.68 1.47 2bhwA1 LYS 23 HE2 0.06 -0.07 -0.15 -0.04 2.99 2.79 2bhwA1 LYS 23 HE3 0.03 -0.01 -0.23 -0.04 2.99 2.74 2bhwA1 TYR 24 H 0.56 0.56 0.23 -0.55 8.29 9.09 2bhwA1 TYR 24 HA 0.06 0.08 0.27 -0.75 4.56 4.21 2bhwA1 TYR 24 HB2 -0.24 -0.00 0.12 -0.04 3.06 2.89 2bhwA1 TYR 24 HB3 0.10 -0.01 0.12 -0.04 2.98 3.14 2bhwA1 TYR 24 HD2 -0.42 0.13 -0.03 -0.04 7.15 6.79 2bhwA1 TYR 24 HE2 -0.38 0.10 -0.06 -0.04 6.85 6.47 2bhwA1 LEU 25 H -0.40 0.14 -0.34 -0.55 8.37 7.23 2bhwA1 LEU 25 HA -0.29 0.22 0.85 -0.75 4.35 4.37 2bhwA1 LEU 25 HB2 -0.35 0.03 -0.28 -0.04 1.64 1.00 2bhwA1 LEU 25 HB3 -0.12 -0.04 -0.05 -0.04 1.64 1.39 2bhwA1 LEU 25 HG -1.86 -0.06 -0.22 -0.04 1.64 -0.54 2bhwA1 LEU 25 HD13 -0.22 0.03 -0.11 -0.04 0.93 0.59 2bhwA1 LEU 25 HD23 -0.37 0.05 -0.05 -0.04 0.89 0.47 2bhwA1 GLY 26 H -0.06 0.49 -0.17 -0.55 8.43 8.15 2bhwA1 GLY 26 HA2 -0.03 0.09 0.36 -0.51 4.01 3.93 2bhwA1 GLY 26 HA3 -0.06 0.08 0.43 -0.51 4.01 3.95 2bhwA1 PRO 27 HA -0.16 0.09 0.36 -0.51 4.44 4.22 2bhwA1 PRO 27 HB2 -0.47 0.03 0.04 -0.04 2.28 1.85 2bhwA1 PRO 27 HB3 -0.24 0.02 0.14 -0.04 2.02 1.91 2bhwA1 PRO 27 HG2 -0.89 0.06 0.04 -0.04 2.03 1.20 2bhwA1 PRO 27 HG3 -0.30 0.02 0.10 -0.04 2.03 1.81 2bhwA1 PRO 27 HD2 -0.21 0.34 0.26 -0.04 3.68 4.03 2bhwA1 PRO 27 HD3 -0.15 0.09 0.26 -0.04 3.65 3.82 2bhwA1 PHE 28 H -0.13 0.50 -0.59 -0.55 8.34 7.57 2bhwA1 PHE 28 HA -0.06 0.12 0.68 -0.75 4.62 4.60 2bhwA1 PHE 28 HB2 -0.13 0.21 0.04 -0.04 3.15 3.23 2bhwA1 PHE 28 HB3 -0.09 -0.05 0.08 -0.04 3.06 2.96 2bhwA1 PHE 28 HD2 -0.06 0.06 0.01 -0.04 7.28 7.25 2bhwA1 PHE 28 HE2 -0.03 -0.01 -0.02 -0.04 7.38 7.27 2bhwA1 PHE 28 HZ -0.03 -0.02 -0.01 -0.04 7.32 7.22 2bhwA1 SER 29 H -0.05 0.63 -0.38 -0.55 8.46 8.11 2bhwA1 SER 29 HA -0.15 -0.06 0.22 -0.75 4.49 3.75 2bhwA1 SER 29 HB2 0.01 0.14 -0.09 -0.04 3.95 3.96 2bhwA1 SER 29 HB3 0.05 -0.01 -0.01 -0.04 3.93 3.91 2bhwA1 GLY 30 H 0.01 0.05 -0.66 -0.55 8.43 7.28 2bhwA1 GLY 30 HA2 0.02 -0.02 0.21 -0.51 4.01 3.71 2bhwA1 GLY 30 HA3 0.04 0.00 0.34 -0.51 4.01 3.87 2bhwA1 GLU 31 H 0.03 0.03 0.17 -0.55 8.60 8.28 2bhwA1 GLU 31 HA 0.02 0.09 0.57 -0.75 4.29 4.22 2bhwA1 GLU 31 HB2 0.02 -0.06 0.13 -0.04 2.09 2.14 2bhwA1 GLU 31 HB3 0.02 0.00 -0.04 -0.04 1.99 1.93 2bhwA1 GLU 31 HG2 0.01 0.03 0.07 -0.04 2.34 2.41 2bhwA1 GLU 31 HG3 0.01 -0.03 0.01 -0.04 2.34 2.29 2bhwA1 SER 32 H 0.01 0.11 0.14 -0.55 8.46 8.18 2bhwA1 SER 32 HA 0.04 0.27 1.02 -0.75 4.49 5.06 2bhwA1 SER 32 HB2 0.02 -0.00 0.06 -0.04 3.95 3.99 2bhwA1 SER 32 HB3 -0.00 -0.04 0.10 -0.04 3.93 3.94 2bhwA1 PRO 33 HA -0.21 0.03 0.40 -0.51 4.44 4.15 2bhwA1 PRO 33 HB2 -0.92 -0.12 0.01 -0.04 2.28 1.21 2bhwA1 PRO 33 HB3 -1.02 0.03 0.06 -0.04 2.02 1.06 2bhwA1 PRO 33 HG2 -0.19 -0.08 -0.08 -0.04 2.03 1.64 2bhwA1 PRO 33 HG3 -0.11 0.12 0.04 -0.04 2.03 2.04 2bhwA1 PRO 33 HD2 -0.04 0.17 0.18 -0.04 3.68 3.95 2bhwA1 PRO 33 HD3 0.01 0.25 0.22 -0.04 3.65 4.09 2bhwA1 SER 34 H -0.12 0.13 0.18 -0.55 8.46 8.10 2bhwA1 SER 34 HA -0.04 0.19 0.41 -0.75 4.49 4.29 2bhwA1 SER 34 HB2 0.04 0.01 0.02 -0.04 3.95 3.99 2bhwA1 SER 34 HB3 0.01 0.05 0.13 -0.04 3.93 4.07 2bhwA1 TYR 35 H -0.56 -0.01 -0.49 -0.55 8.29 6.67 2bhwA1 TYR 35 HA 0.05 0.19 0.67 -0.75 4.56 4.72 2bhwA1 TYR 35 HB2 -0.02 0.01 0.04 -0.04 3.06 3.05 2bhwA1 TYR 35 HB3 -0.00 0.03 0.01 -0.04 2.98 2.97 2bhwA1 TYR 35 HD2 -0.27 -0.00 -0.18 -0.04 7.15 6.66 2bhwA1 TYR 35 HE2 -0.21 -0.03 -0.12 -0.04 6.85 6.45 2bhwA1 LEU 36 H -0.31 0.47 -0.43 -0.55 8.37 7.54 2bhwA1 LEU 36 HA 0.15 0.08 0.73 -0.75 4.35 4.55 2bhwA1 LEU 36 HB2 -0.14 0.19 0.11 -0.04 1.64 1.76 2bhwA1 LEU 36 HB3 0.03 -0.09 0.06 -0.04 1.64 1.60 2bhwA1 LEU 36 HG -0.44 -0.04 -0.17 -0.04 1.64 0.95 2bhwA1 LEU 36 HD13 -0.00 0.00 -0.29 -0.04 0.93 0.60 2bhwA1 LEU 36 HD23 -0.02 0.03 -0.20 -0.04 0.89 0.66 2bhwA1 THR 37 H 0.17 0.24 -0.20 -0.55 8.28 7.95 2bhwA1 THR 37 HA 0.05 0.28 0.65 -0.75 4.39 4.61 2bhwA1 THR 37 HB 0.05 0.00 0.11 -0.04 4.32 4.45 2bhwA1 THR 37 HG23 0.07 -0.00 -0.16 -0.04 1.22 1.09 2bhwA1 GLY 38 H 0.11 0.10 -0.63 -0.55 8.43 7.46 2bhwA1 GLY 38 HA2 0.10 0.09 0.22 -0.51 4.01 3.91 2bhwA1 GLY 38 HA3 0.07 0.20 0.19 -0.51 4.01 3.96 2bhwA1 GLU 39 H 0.15 -0.03 -0.32 -0.55 8.60 7.85 2bhwA1 GLU 39 HA 0.06 0.21 0.93 -0.75 4.29 4.73 2bhwA1 GLU 39 HB2 -0.09 0.03 0.05 -0.04 2.09 2.04 2bhwA1 GLU 39 HB3 -0.01 -0.03 -0.07 -0.04 1.99 1.84 2bhwA1 GLU 39 HG2 -0.69 -0.02 -0.16 -0.04 2.34 1.44 2bhwA1 GLU 39 HG3 -0.64 0.00 0.05 -0.04 2.34 1.71 2bhwA1 PHE 40 H 0.26 0.07 -0.05 -0.55 8.34 8.07 2bhwA1 PHE 40 HA 0.17 0.23 0.90 -0.75 4.62 5.17 2bhwA1 PHE 40 HB2 0.11 -0.10 0.00 -0.04 3.15 3.12 2bhwA1 PHE 40 HB3 0.03 0.11 -0.04 -0.04 3.06 3.13 2bhwA1 PHE 40 HD2 0.07 -0.03 -0.03 -0.04 7.28 7.25 2bhwA1 PHE 40 HE2 -0.00 0.00 -0.02 -0.04 7.38 7.32 2bhwA1 PHE 40 HZ -0.04 -0.00 -0.02 -0.04 7.32 7.22 2bhwA1 PRO 41 HA -0.26 0.06 0.36 -0.51 4.44 4.10 2bhwA1 PRO 41 HB2 0.04 0.08 -0.24 -0.04 2.28 2.11 2bhwA1 PRO 41 HB3 0.01 0.00 -0.15 -0.04 2.02 1.84 2bhwA1 PRO 41 HG2 0.19 0.03 0.03 -0.04 2.03 2.23 2bhwA1 PRO 41 HG3 0.09 0.03 0.03 -0.04 2.03 2.15 2bhwA1 PRO 41 HD2 0.44 0.08 0.23 -0.04 3.68 4.39 2bhwA1 PRO 41 HD3 0.32 0.17 0.14 -0.04 3.65 4.24 2bhwA1 GLY 42 H -0.16 0.17 0.18 -0.55 8.43 8.07 2bhwA1 GLY 42 HA2 0.09 0.02 0.31 -0.51 4.01 3.93 2bhwA1 GLY 42 HA3 0.08 0.07 0.55 -0.51 4.01 4.21 2bhwA1 ASP 43 H -0.01 0.27 -0.17 -0.55 8.40 7.95 2bhwA1 ASP 43 HA 0.18 0.00 0.54 -0.75 4.63 4.60 2bhwA1 ASP 43 HB2 0.19 0.17 0.08 -0.04 2.71 3.11 2bhwA1 ASP 43 HB3 0.07 0.11 0.18 -0.04 2.70 3.00 2bhwA1 TYR 44 H 0.37 0.29 0.22 -0.55 8.29 8.62 2bhwA1 TYR 44 HA 0.16 0.49 0.74 -0.75 4.56 5.19 2bhwA1 TYR 44 HB2 0.20 0.00 0.12 -0.04 3.06 3.35 2bhwA1 TYR 44 HB3 0.26 -0.20 0.19 -0.04 2.98 3.19 2bhwA1 TYR 44 HD2 0.12 0.03 -0.29 -0.04 7.15 6.97 2bhwA1 TYR 44 HE2 0.07 -0.03 -0.12 -0.04 6.85 6.74 2bhwA1 GLY 45 H 0.17 0.04 -0.37 -0.55 8.43 7.73 2bhwA1 GLY 45 HA2 0.09 0.01 0.23 -0.51 4.01 3.84 2bhwA1 GLY 45 HA3 0.17 0.19 0.37 -0.51 4.01 4.22 2bhwA1 TRP 46 H 0.21 0.03 -0.21 -0.55 7.97 7.45 2bhwA1 TRP 46 HA -0.46 0.22 0.89 -0.75 4.62 4.51 2bhwA1 TRP 46 HB2 -0.90 0.05 -0.05 -0.04 3.23 2.30 2bhwA1 TRP 46 HB3 -0.27 -0.00 0.13 -0.04 3.23 3.05 2bhwA1 TRP 46 HD1 -0.43 -0.02 -0.01 -0.04 7.22 6.72 2bhwA1 TRP 46 HE1 -0.11 -0.02 0.01 -0.04 10.20 10.05 2bhwA1 TRP 46 HE3 -0.15 0.01 0.02 -0.04 7.59 7.42 2bhwA1 TRP 46 HZ2 -0.02 0.01 -0.01 -0.04 7.44 7.38 2bhwA1 TRP 46 HZ3 -0.04 0.03 0.01 -0.04 7.13 7.09 2bhwA1 TRP 46 HH2 -0.01 0.03 -0.00 -0.04 7.19 7.16 2bhwA1 ASP 47 H 0.15 0.33 -0.03 -0.55 8.40 8.30 2bhwA1 ASP 47 HA -0.35 0.10 0.62 -0.75 4.63 4.25 2bhwA1 ASP 47 HB2 -0.06 0.12 -0.31 -0.04 2.71 2.42 2bhwA1 ASP 47 HB3 0.01 0.06 0.06 -0.04 2.70 2.78 2bhwA1 THR 48 H 0.03 0.20 0.05 -0.55 8.28 8.02 2bhwA1 THR 48 HA 0.14 0.17 0.47 -0.75 4.39 4.41 2bhwA1 THR 48 HB 0.18 0.07 0.06 -0.04 4.32 4.58 2bhwA1 THR 48 HG23 0.31 0.02 0.06 -0.04 1.22 1.57 2bhwA1 ALA 49 H -0.09 -0.01 -0.20 -0.55 8.40 7.56 2bhwA1 ALA 49 HA -0.00 0.29 0.48 -0.75 4.34 4.35 2bhwA1 ALA 49 HB3 -0.07 0.01 0.07 -0.04 1.41 1.39 2bhwA1 GLY 50 H -0.00 0.27 -0.38 -0.55 8.43 7.77 2bhwA1 GLY 50 HA2 0.06 0.05 0.28 -0.51 4.01 3.90 2bhwA1 GLY 50 HA3 -0.01 0.19 0.58 -0.51 4.01 4.26 2bhwA1 LEU 51 H -0.09 0.00 -0.44 -0.55 8.37 7.29 2bhwA1 LEU 51 HA -0.09 0.12 0.23 -0.75 4.35 3.85 2bhwA1 LEU 51 HB2 -0.14 -0.02 -0.03 -0.04 1.64 1.40 2bhwA1 LEU 51 HB3 -0.10 0.05 -0.01 -0.04 1.64 1.54 2bhwA1 LEU 51 HG -0.13 -0.13 -0.02 -0.04 1.64 1.32 2bhwA1 LEU 51 HD13 -0.13 0.02 -0.01 -0.04 0.93 0.77 2bhwA1 LEU 51 HD23 -0.08 0.03 -0.06 -0.04 0.89 0.74 2bhwA1 SER 52 H -0.17 0.05 -0.37 -0.55 8.46 7.43 2bhwA1 SER 52 HA -0.15 0.18 0.72 -0.75 4.49 4.49 2bhwA1 ALA 53 H -0.30 0.55 -0.31 -0.55 8.40 7.79 2bhwA1 ALA 53 HA -1.50 0.01 0.28 -0.75 4.34 2.37 2bhwA1 ALA 53 HB3 -0.21 -0.00 0.10 -0.04 1.41 1.26 2bhwA1 ASP 54 H -0.19 0.09 -0.21 -0.55 8.40 7.54 2bhwA1 ASP 54 HA -0.10 0.26 0.77 -0.75 4.63 4.81 2bhwA1 ASP 54 HB2 -0.07 0.09 0.07 -0.04 2.71 2.76 2bhwA1 ASP 54 HB3 -0.06 -0.18 0.11 -0.04 2.70 2.53 2bhwA1 PRO 55 HA 0.15 0.14 0.32 -0.51 4.44 4.53 2bhwA1 PRO 55 HB2 0.04 0.02 0.01 -0.04 2.28 2.31 2bhwA1 PRO 55 HB3 0.09 0.08 0.11 -0.04 2.02 2.25 2bhwA1 PRO 55 HG2 0.03 0.06 0.11 -0.04 2.03 2.18 2bhwA1 PRO 55 HG3 0.05 0.11 0.12 -0.04 2.03 2.27 2bhwA1 PRO 55 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 2bhwA1 PRO 55 HD3 -0.03 0.28 0.35 -0.04 3.65 4.21 2bhwA1 GLU 56 H 0.00 0.08 -0.27 -0.55 8.60 7.86 2bhwA1 GLU 56 HA -0.01 0.20 0.76 -0.75 4.29 4.49 2bhwA1 GLU 56 HB2 -0.00 0.03 0.04 -0.04 2.09 2.12 2bhwA1 GLU 56 HB3 -0.01 -0.01 0.05 -0.04 1.99 1.98 2bhwA1 GLU 56 HG2 -0.01 0.02 -0.06 -0.04 2.34 2.24 2bhwA1 GLU 56 HG3 -0.02 -0.00 0.09 -0.04 2.34 2.36 2bhwA1 THR 57 H -0.01 0.09 -0.12 -0.55 8.28 7.69 2bhwA1 THR 57 HA -0.02 0.10 0.43 -0.75 4.39 4.14 2bhwA1 THR 57 HB -0.05 0.02 0.09 -0.04 4.32 4.33 2bhwA1 THR 57 HG23 -0.04 0.02 0.02 -0.04 1.22 1.18 2bhwA1 PHE 58 H 0.10 0.64 -0.15 -0.55 8.34 8.37 2bhwA1 PHE 58 HA -0.11 -0.01 0.48 -0.75 4.62 4.22 2bhwA1 PHE 58 HB2 -0.14 0.29 0.01 -0.04 3.15 3.27 2bhwA1 PHE 58 HB3 -0.10 0.06 0.07 -0.04 3.06 3.05 2bhwA1 PHE 58 HD2 -0.04 -0.04 0.04 -0.04 7.28 7.20 2bhwA1 PHE 58 HE2 0.09 0.03 -0.03 -0.04 7.38 7.42 2bhwA1 PHE 58 HZ 0.10 -0.05 -0.06 -0.04 7.32 7.28 2bhwA1 SER 59 H -0.03 0.35 -0.31 -0.55 8.46 7.91 2bhwA1 SER 59 HA -0.39 -0.00 0.26 -0.75 4.49 3.61 2bhwA1 SER 59 HB2 -0.09 0.20 0.26 -0.04 3.95 4.27 2bhwA1 SER 59 HB3 -0.08 0.08 0.04 -0.04 3.93 3.93 2bhwA1 LYS 60 H -0.05 0.28 -0.48 -0.55 8.42 7.62 2bhwA1 LYS 60 HA -0.06 0.08 0.63 -0.75 4.32 4.21 2bhwA1 LYS 60 HB2 -0.03 0.06 0.07 -0.04 1.87 1.94 2bhwA1 LYS 60 HB3 -0.03 -0.03 0.07 -0.04 1.79 1.75 2bhwA1 LYS 60 HG2 -0.04 0.34 0.14 -0.04 1.46 1.86 2bhwA1 LYS 60 HG3 -0.03 -0.07 0.01 -0.04 1.46 1.34 2bhwA1 LYS 60 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 2bhwA1 LYS 60 HD3 -0.04 -0.01 -0.05 -0.04 1.68 1.55 2bhwA1 LYS 60 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 2bhwA1 LYS 60 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.93 2bhwA1 ASN 61 H -0.02 0.60 -0.02 -0.55 8.53 8.55 2bhwA1 ASN 61 HA -0.04 0.01 0.57 -0.75 4.76 4.55 2bhwA1 ASN 61 HB2 0.08 0.13 0.21 -0.04 2.88 3.25 2bhwA1 ASN 61 HB3 -0.01 -0.07 0.01 -0.04 2.79 2.68 2bhwA1 ASN 61 HD21 -0.06 -0.00 -0.01 -0.04 7.03 6.92 2bhwA1 ASN 61 HD22 -0.06 -0.04 0.04 -0.04 7.74 7.64 2bhwA1 ARG 62 H -0.12 0.62 -0.15 -0.55 8.46 8.25 2bhwA1 ARG 62 HA -0.08 0.04 0.47 -0.75 4.34 4.02 2bhwA1 ARG 62 HB2 -0.37 0.13 0.06 -0.04 1.90 1.68 2bhwA1 ARG 62 HB3 -0.25 -0.01 -0.06 -0.04 1.80 1.44 2bhwA1 ARG 62 HG2 -0.20 0.01 0.01 -0.04 1.67 1.45 2bhwA1 ARG 62 HG3 -0.31 -0.02 -0.03 -0.04 1.67 1.27 2bhwA1 ARG 62 HD2 -0.79 -0.01 -0.05 -0.04 3.22 2.33 2bhwA1 ARG 62 HD3 -1.60 -0.03 -0.09 -0.04 3.22 1.46 2bhwA1 GLU 63 H -0.10 0.34 -0.31 -0.55 8.60 7.98 2bhwA1 GLU 63 HA -0.10 0.03 0.49 -0.75 4.29 3.96 2bhwA1 GLU 63 HB2 -0.05 0.09 0.10 -0.04 2.09 2.19 2bhwA1 GLU 63 HB3 -0.07 0.00 0.03 -0.04 1.99 1.92 2bhwA1 GLU 63 HG2 -0.12 -0.09 0.00 -0.04 2.34 2.09 2bhwA1 GLU 63 HG3 -0.12 0.30 0.20 -0.04 2.34 2.68 2bhwA1 LEU 64 H -0.02 0.59 -0.05 -0.55 8.37 8.34 2bhwA1 LEU 64 HA 0.12 0.03 0.42 -0.75 4.35 4.17 2bhwA1 LEU 64 HB2 -0.02 0.06 0.21 -0.04 1.64 1.86 2bhwA1 LEU 64 HB3 0.02 -0.05 0.01 -0.04 1.64 1.58 2bhwA1 LEU 64 HG 0.01 0.10 0.05 -0.04 1.64 1.76 2bhwA1 LEU 64 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.80 2bhwA1 LEU 64 HD23 0.09 -0.01 0.01 -0.04 0.89 0.94 2bhwA1 GLU 65 H -0.01 0.53 -0.37 -0.55 8.60 8.20 2bhwA1 GLU 65 HA -0.00 0.01 0.54 -0.75 4.29 4.08 2bhwA1 GLU 65 HB2 -0.04 0.01 0.11 -0.04 2.09 2.13 2bhwA1 GLU 65 HB3 -0.02 0.13 0.21 -0.04 1.99 2.27 2bhwA1 GLU 65 HG2 0.01 -0.04 -0.17 -0.04 2.34 2.11 2bhwA1 GLU 65 HG3 -0.02 -0.06 0.05 -0.04 2.34 2.26 2bhwA1 VAL 66 H -0.01 0.61 0.00 -0.55 8.24 8.30 2bhwA1 VAL 66 HA 0.02 0.01 0.45 -0.75 4.13 3.86 2bhwA1 VAL 66 HB -0.09 0.06 0.15 -0.04 2.12 2.20 2bhwA1 VAL 66 HG13 -0.04 -0.02 -0.02 -0.04 0.97 0.85 2bhwA1 VAL 66 HG23 -0.00 0.06 0.07 -0.04 0.95 1.04 2bhwA1 ILE 67 H 0.05 0.53 -0.29 -0.55 8.25 8.00 2bhwA1 ILE 67 HA 0.02 0.08 0.67 -0.75 4.18 4.19 2bhwA1 ILE 67 HB 0.10 0.06 0.05 -0.04 1.89 2.06 2bhwA1 ILE 67 HG12 -0.02 0.05 0.09 -0.04 1.49 1.57 2bhwA1 ILE 67 HG13 0.01 -0.03 -0.01 -0.04 1.21 1.14 2bhwA1 ILE 67 HG23 0.24 -0.02 -0.02 -0.04 0.93 1.10 2bhwA1 ILE 67 HD13 -0.05 0.00 0.01 -0.04 0.88 0.81 2bhwA1 HIS 68 H 0.24 0.47 -0.15 -0.55 8.41 8.43 2bhwA1 HIS 68 HA 0.17 0.03 0.54 -0.75 4.63 4.62 2bhwA1 HIS 68 HB2 0.02 0.18 0.28 -0.04 3.26 3.71 2bhwA1 HIS 68 HB3 0.03 -0.08 0.03 -0.04 3.20 3.14 2bhwA1 HIS 68 HD2 0.01 -0.05 0.02 -0.04 6.97 6.91 2bhwA1 HIS 68 HE1 -0.03 -0.04 0.01 -0.04 7.75 7.66 2bhwA1 SER 69 H 0.12 0.58 -0.14 -0.55 8.46 8.48 2bhwA1 SER 69 HA 0.05 -0.01 0.35 -0.75 4.49 4.14 2bhwA1 SER 69 HB2 0.03 0.18 0.19 -0.04 3.95 4.31 2bhwA1 SER 69 HB3 0.01 -0.07 0.08 -0.04 3.93 3.92 2bhwA1 ARG 70 H 0.00 0.51 -0.11 -0.55 8.46 8.31 2bhwA1 ARG 70 HA -0.08 -0.03 0.31 -0.75 4.34 3.79 2bhwA1 ARG 70 HB2 -0.19 0.10 0.15 -0.04 1.90 1.91 2bhwA1 ARG 70 HB3 -0.27 -0.03 0.05 -0.04 1.80 1.51 2bhwA1 ARG 70 HG2 -0.07 -0.07 0.07 -0.04 1.67 1.55 2bhwA1 ARG 70 HG3 -0.04 0.11 0.17 -0.04 1.67 1.86 2bhwA1 ARG 70 HD2 -0.12 0.03 0.05 -0.04 3.22 3.14 2bhwA1 ARG 70 HD3 -0.14 -0.04 0.04 -0.04 3.22 3.04 2bhwA1 TRP 71 H 0.13 0.39 -0.47 -0.55 7.97 7.47 2bhwA1 TRP 71 HA -0.04 0.02 0.46 -0.75 4.62 4.31 2bhwA1 TRP 71 HB2 -0.09 0.14 0.22 -0.04 3.23 3.46 2bhwA1 TRP 71 HB3 -0.06 -0.08 0.01 -0.04 3.23 3.07 2bhwA1 TRP 71 HD1 -0.13 0.29 0.03 -0.04 7.22 7.37 2bhwA1 TRP 71 HE1 -0.08 -0.01 -0.01 -0.04 10.20 10.05 2bhwA1 TRP 71 HE3 -0.02 -0.04 0.05 -0.04 7.59 7.53 2bhwA1 TRP 71 HZ2 -0.04 0.01 -0.02 -0.04 7.44 7.34 2bhwA1 TRP 71 HZ3 -0.00 -0.03 -0.01 -0.04 7.13 7.05 2bhwA1 TRP 71 HH2 -0.02 -0.02 -0.02 -0.04 7.19 7.10 2bhwA1 ALA 72 H 0.14 0.78 -0.00 -0.55 8.40 8.77 2bhwA1 ALA 72 HA 0.04 -0.03 0.44 -0.75 4.34 4.04 2bhwA1 ALA 72 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 2bhwA1 MET 73 H -0.00 0.81 0.03 -0.55 8.47 8.76 2bhwA1 MET 73 HA -0.04 -0.02 0.39 -0.75 4.52 4.09 2bhwA1 MET 73 HB2 -0.04 0.14 0.10 -0.04 2.15 2.30 2bhwA1 MET 73 HB3 -0.04 -0.01 -0.06 -0.04 2.03 1.88 2bhwA1 MET 73 HG2 -0.03 -0.03 -0.02 -0.04 2.63 2.51 2bhwA1 MET 73 HG3 -0.03 -0.01 -0.03 -0.04 2.56 2.45 2bhwA1 MET 73 HE3 -0.02 0.05 -0.24 -0.04 2.10 1.85 2bhwA1 LEU 74 H -0.03 0.44 -0.29 -0.55 8.37 7.95 2bhwA1 LEU 74 HA -0.03 0.01 0.45 -0.75 4.35 4.03 2bhwA1 LEU 74 HB2 -0.01 0.20 0.16 -0.04 1.64 1.95 2bhwA1 LEU 74 HB3 0.01 -0.06 -0.02 -0.04 1.64 1.53 2bhwA1 LEU 74 HG -0.13 0.08 0.08 -0.04 1.64 1.63 2bhwA1 LEU 74 HD13 -0.28 -0.01 0.01 -0.04 0.93 0.60 2bhwA1 LEU 74 HD23 -0.07 -0.02 0.02 -0.04 0.89 0.78 2bhwA1 GLY 75 H 0.04 0.46 -0.13 -0.55 8.43 8.26 2bhwA1 GLY 75 HA2 0.06 0.03 0.54 -0.51 4.01 4.13 2bhwA1 GLY 75 HA3 0.02 0.07 0.34 -0.51 4.01 3.93 2bhwA1 ALA 76 H -0.08 0.92 0.04 -0.55 8.40 8.74 2bhwA1 ALA 76 HA -0.23 -0.02 0.43 -0.75 4.34 3.76 2bhwA1 ALA 76 HB3 -0.16 0.03 0.15 -0.04 1.41 1.38 2bhwA1 LEU 77 H -0.02 0.58 -0.00 -0.55 8.37 8.38 2bhwA1 LEU 77 HA 0.05 -0.03 0.38 -0.75 4.35 4.00 2bhwA1 LEU 77 HB2 -0.02 -0.01 0.14 -0.04 1.64 1.71 2bhwA1 LEU 77 HB3 -0.03 0.12 0.18 -0.04 1.64 1.87 2bhwA1 LEU 77 HG -0.12 0.01 -0.13 -0.04 1.64 1.36 2bhwA1 LEU 77 HD13 -0.11 -0.03 0.06 -0.04 0.93 0.81 2bhwA1 LEU 77 HD23 -0.09 -0.00 0.01 -0.04 0.89 0.76 2bhwA1 GLY 78 H 0.03 0.38 -0.49 -0.55 8.43 7.80 2bhwA1 GLY 78 HA2 0.08 -0.04 0.37 -0.51 4.01 3.91 2bhwA1 GLY 78 HA3 0.08 0.08 0.36 -0.51 4.01 4.01 2bhwA1 SER 79 H 0.06 1.24 0.15 -0.55 8.46 9.37 2bhwA1 SER 79 HA 0.20 -0.04 0.57 -0.75 4.49 4.46 2bhwA1 SER 79 HB2 0.06 0.22 0.23 -0.04 3.95 4.43 2bhwA1 SER 79 HB3 -0.13 -0.14 0.06 -0.04 3.93 3.68 2bhwA1 VAL 80 H 0.17 0.47 -0.24 -0.55 8.24 8.09 2bhwA1 VAL 80 HA 0.09 -0.01 0.61 -0.75 4.13 4.07 2bhwA1 VAL 80 HB 0.18 0.23 0.12 -0.04 2.12 2.61 2bhwA1 VAL 80 HG13 0.15 -0.02 -0.25 -0.04 0.97 0.81 2bhwA1 VAL 80 HG23 0.17 -0.03 -0.03 -0.04 0.95 1.02 2bhwA1 PHE 81 H 0.25 0.61 0.11 -0.55 8.34 8.76 2bhwA1 PHE 81 HA 0.03 -0.04 0.43 -0.75 4.62 4.28 2bhwA1 PHE 81 HB2 0.04 0.26 0.22 -0.04 3.15 3.63 2bhwA1 PHE 81 HB3 0.02 0.05 0.13 -0.04 3.06 3.21 2bhwA1 PHE 81 HD2 0.05 -0.00 0.01 -0.04 7.28 7.29 2bhwA1 PHE 81 HE2 0.07 -0.00 -0.02 -0.04 7.38 7.39 2bhwA1 PHE 81 HZ 0.06 0.01 -0.02 -0.04 7.32 7.33 2bhwA1 PRO 82 HA -0.46 -0.00 0.42 -0.51 4.44 3.88 2bhwA1 PRO 82 HB2 -0.32 0.23 0.10 -0.04 2.28 2.25 2bhwA1 PRO 82 HB3 -0.91 -0.06 0.11 -0.04 2.02 1.12 2bhwA1 PRO 82 HG2 -0.05 0.12 0.09 -0.04 2.03 2.15 2bhwA1 PRO 82 HG3 -0.07 -0.05 0.08 -0.04 2.03 1.95 2bhwA1 PRO 82 HD2 0.10 0.38 -0.07 -0.04 3.68 4.05 2bhwA1 PRO 82 HD3 0.26 0.06 0.13 -0.04 3.65 4.06 2bhwA1 GLU 83 H -0.10 0.36 -0.28 -0.55 8.60 8.03 2bhwA1 GLU 83 HA -0.15 -0.06 0.34 -0.75 4.29 3.66 2bhwA1 GLU 83 HB2 -0.03 0.16 0.21 -0.04 2.09 2.39 2bhwA1 GLU 83 HB3 -0.03 0.01 0.06 -0.04 1.99 1.99 2bhwA1 GLU 83 HG2 -0.08 0.03 0.02 -0.04 2.34 2.28 2bhwA1 GLU 83 HG3 -0.10 -0.07 -0.07 -0.04 2.34 2.06 2bhwA1 LEU 84 H -0.06 0.57 -0.04 -0.55 8.37 8.30 2bhwA1 LEU 84 HA -0.03 -0.02 0.29 -0.75 4.35 3.84 2bhwA1 LEU 84 HB2 0.01 -0.05 0.03 -0.04 1.64 1.60 2bhwA1 LEU 84 HB3 -0.12 0.14 0.14 -0.04 1.64 1.75 2bhwA1 LEU 84 HG -0.06 0.01 -0.21 -0.04 1.64 1.34 2bhwA1 LEU 84 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 2bhwA1 LEU 84 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.89 2bhwA1 LEU 85 H -0.20 0.55 -0.08 -0.55 8.37 8.08 2bhwA1 LEU 85 HA -0.07 0.07 0.52 -0.75 4.35 4.11 2bhwA1 LEU 85 HB2 0.20 0.05 0.04 -0.04 1.64 1.89 2bhwA1 LEU 85 HB3 -0.01 -0.04 0.04 -0.04 1.64 1.58 2bhwA1 LEU 85 HG -0.65 0.24 0.01 -0.04 1.64 1.21 2bhwA1 LEU 85 HD13 -0.17 -0.02 -0.06 -0.04 0.93 0.64 2bhwA1 LEU 85 HD23 -0.46 -0.01 -0.03 -0.04 0.89 0.34 2bhwA1 SER 86 H -0.00 0.59 -0.10 -0.55 8.46 8.39 2bhwA1 SER 86 HA 0.20 0.58 0.42 -0.75 4.49 4.93 2bhwA1 SER 86 HB2 0.19 -0.13 0.11 -0.04 3.95 4.08 2bhwA1 SER 86 HB3 -0.09 0.15 0.22 -0.04 3.93 4.18 2bhwA1 ARG 87 H -0.01 0.37 -0.50 -0.55 8.46 7.76 2bhwA1 ARG 87 HA 0.00 0.08 0.66 -0.75 4.34 4.34 2bhwA1 ARG 87 HB2 -0.01 0.09 0.02 -0.04 1.90 1.97 2bhwA1 ARG 87 HB3 -0.00 -0.07 0.11 -0.04 1.80 1.81 2bhwA1 ARG 87 HG2 -0.02 -0.06 -0.04 -0.04 1.67 1.50 2bhwA1 ARG 87 HG3 -0.02 0.08 -0.10 -0.04 1.67 1.59 2bhwA1 ARG 87 HD2 -0.01 0.00 -0.04 -0.04 3.22 3.14 2bhwA1 ARG 87 HD3 -0.02 -0.18 -0.11 -0.04 3.22 2.88 2bhwA1 ASN 88 H 0.01 0.56 -0.40 -0.55 8.53 8.14 2bhwA1 ASN 88 HA 0.00 0.15 0.89 -0.75 4.76 5.05 2bhwA1 ASN 88 HB2 -0.02 0.03 0.21 -0.04 2.88 3.07 2bhwA1 ASN 88 HB3 -0.01 -0.08 0.24 -0.04 2.79 2.91 2bhwA1 ASN 88 HD21 -0.00 -0.12 -0.05 -0.04 7.03 6.82 2bhwA1 ASN 88 HD22 -0.02 0.68 0.09 -0.04 7.74 8.45 2bhwA1 GLY 89 H 0.01 0.27 -0.36 -0.55 8.43 7.81 2bhwA1 GLY 89 HA2 0.00 -0.01 0.27 -0.51 4.01 3.75 2bhwA1 GLY 89 HA3 -0.01 0.13 0.72 -0.51 4.01 4.35 2bhwA1 VAL 90 H 0.01 0.29 -0.22 -0.55 8.24 7.77 2bhwA1 VAL 90 HA -0.09 0.05 0.46 -0.75 4.13 3.79 2bhwA1 VAL 90 HB 0.13 -0.11 -0.29 -0.04 2.12 1.81 2bhwA1 VAL 90 HG13 -0.39 0.01 -0.08 -0.04 0.97 0.47 2bhwA1 VAL 90 HG23 -0.02 0.06 -0.04 -0.04 0.95 0.91 2bhwA1 LYS 91 H -0.15 0.19 0.16 -0.55 8.42 8.06 2bhwA1 LYS 91 HA 0.07 0.13 0.90 -0.75 4.32 4.66 2bhwA1 PHE 92 H 0.32 0.14 0.03 -0.55 8.34 8.28 2bhwA1 PHE 92 HA -0.03 0.19 0.71 -0.75 4.62 4.73 2bhwA1 PHE 92 HB2 -0.05 -0.07 -0.32 -0.04 3.15 2.67 2bhwA1 PHE 92 HB3 -0.05 -0.08 -0.05 -0.04 3.06 2.85 2bhwA1 PHE 92 HD2 -0.08 0.02 -0.12 -0.04 7.28 7.06 2bhwA1 PHE 92 HE2 -0.13 -0.02 -0.09 -0.04 7.38 7.09 2bhwA1 PHE 92 HZ -0.14 -0.00 -0.04 -0.04 7.32 7.10 2bhwA1 GLY 93 H 0.14 0.11 0.09 -0.55 8.43 8.24 2bhwA1 GLY 93 HA2 0.05 0.12 0.46 -0.51 4.01 4.12 2bhwA1 GLY 93 HA3 0.05 0.02 0.36 -0.51 4.01 3.93 2bhwA1 GLU 94 H 0.04 0.18 -0.07 -0.55 8.60 8.20 2bhwA1 GLU 94 HA -0.04 0.12 0.50 -0.75 4.29 4.12 2bhwA1 GLU 94 HB2 -0.04 0.13 -0.15 -0.04 2.09 1.99 2bhwA1 GLU 94 HB3 -0.06 0.01 -0.12 -0.04 1.99 1.78 2bhwA1 GLU 94 HG2 -0.14 0.04 -0.16 -0.04 2.34 2.04 2bhwA1 GLU 94 HG3 -0.18 -0.02 -0.38 -0.04 2.34 1.72 2bhwA1 ALA 95 H -0.12 0.17 0.02 -0.55 8.40 7.92 2bhwA1 ALA 95 HA -0.42 0.15 0.60 -0.75 4.34 3.92 2bhwA1 ALA 95 HB3 -0.31 0.01 -0.19 -0.04 1.41 0.88 2bhwA1 VAL 96 H -0.22 0.04 -0.02 -0.55 8.24 7.49 2bhwA1 VAL 96 HA -0.24 0.02 0.46 -0.75 4.13 3.61 2bhwA1 VAL 96 HB -0.51 0.01 0.04 -0.04 2.12 1.62 2bhwA1 VAL 96 HG13 -1.10 -0.03 -0.12 -0.04 0.97 -0.33 2bhwA1 VAL 96 HG23 -0.22 0.01 0.08 -0.04 0.95 0.78 2bhwA1 TRP 97 H 0.01 0.18 0.29 -0.55 7.97 7.90 2bhwA1 TRP 97 HA -0.08 0.13 0.36 -0.75 4.62 4.28 2bhwA1 TRP 97 HB2 0.07 0.01 0.17 -0.04 3.23 3.44 2bhwA1 TRP 97 HB3 -0.01 0.35 0.37 -0.04 3.23 3.90 2bhwA1 TRP 97 HD1 -0.13 0.00 0.13 -0.04 7.22 7.18 2bhwA1 TRP 97 HE1 0.01 0.04 0.06 -0.04 10.20 10.27 2bhwA1 TRP 97 HE3 0.19 -0.02 -0.39 -0.04 7.59 7.34 2bhwA1 TRP 97 HZ2 0.28 0.23 -0.12 -0.04 7.44 7.79 2bhwA1 TRP 97 HZ3 0.25 0.00 -0.07 -0.04 7.13 7.28 2bhwA1 TRP 97 HH2 0.37 0.03 -0.04 -0.04 7.19 7.51 2bhwA1 PHE 98 H -1.87 0.09 -0.19 -0.55 8.34 5.82 2bhwA1 PHE 98 HA -0.42 0.16 0.60 -0.75 4.62 4.20 2bhwA1 PHE 98 HB2 -0.69 0.05 0.14 -0.04 3.15 2.61 2bhwA1 PHE 98 HB3 -2.95 0.01 0.04 -0.04 3.06 0.12 2bhwA1 PHE 98 HD2 -1.07 -0.01 -0.11 -0.04 7.28 6.05 2bhwA1 PHE 98 HE2 -0.23 0.08 -0.22 -0.04 7.38 6.97 2bhwA1 PHE 98 HZ -0.18 0.10 -0.49 -0.04 7.32 6.70 2bhwA1 LYS 99 H -0.48 0.47 -0.41 -0.55 8.42 7.44 2bhwA1 LYS 99 HA -0.10 0.18 0.78 -0.75 4.32 4.43 2bhwA1 LYS 99 HB2 -0.36 0.02 -0.07 -0.04 1.87 1.42 2bhwA1 LYS 99 HB3 -0.15 -0.02 0.05 -0.04 1.79 1.64 2bhwA1 LYS 99 HG2 -0.10 0.13 -0.20 -0.04 1.46 1.25 2bhwA1 LYS 99 HG3 -0.59 -0.06 -0.20 -0.04 1.46 0.56 2bhwA1 LYS 99 HD2 -0.10 -0.03 -0.02 -0.04 1.69 1.50 2bhwA1 LYS 99 HD3 -0.03 0.03 -0.02 -0.04 1.68 1.63 2bhwA1 LYS 99 HE2 -0.00 0.06 -0.01 -0.04 2.99 3.00 2bhwA1 LYS 99 HE3 -0.09 0.01 -0.05 -0.04 2.99 2.81 2bhwA1 ALA 100 H -0.12 0.27 -0.14 -0.55 8.40 7.86 2bhwA1 ALA 100 HA -0.06 0.10 0.31 -0.75 4.34 3.94 2bhwA1 ALA 100 HB3 0.00 0.05 0.00 -0.04 1.41 1.43 2bhwA1 GLY 101 H 0.01 0.15 -0.25 -0.55 8.43 7.79 2bhwA1 GLY 101 HA2 -0.02 0.09 0.47 -0.51 4.01 4.03 2bhwA1 GLY 101 HA3 0.01 0.06 0.22 -0.51 4.01 3.80 2bhwA1 SER 102 H 0.01 0.21 -0.35 -0.55 8.46 7.77 2bhwA1 SER 102 HA 0.08 0.05 0.27 -0.75 4.49 4.13 2bhwA1 SER 102 HB2 0.20 -0.00 0.06 -0.04 3.95 4.17 2bhwA1 SER 102 HB3 0.10 -0.01 0.05 -0.04 3.93 4.03 2bhwA1 GLN 103 H -0.05 0.30 -0.59 -0.55 8.47 7.58 2bhwA1 GLN 103 HA 0.00 0.09 0.53 -0.75 4.36 4.22 2bhwA1 GLN 103 HB2 -0.00 0.04 0.06 -0.04 2.15 2.21 2bhwA1 GLN 103 HB3 0.00 -0.03 0.05 -0.04 2.02 2.00 2bhwA1 GLN 103 HG2 -0.02 0.01 0.03 -0.04 2.40 2.38 2bhwA1 GLN 103 HG3 -0.03 0.15 0.02 -0.04 2.39 2.49 2bhwA1 GLN 103 HE21 0.04 -0.10 0.05 -0.04 6.97 6.93 2bhwA1 GLN 103 HE22 0.01 0.26 0.10 -0.04 7.69 8.02 2bhwA1 ILE 104 H -0.28 0.42 -0.34 -0.55 8.25 7.50 2bhwA1 ILE 104 HA -0.12 0.12 0.38 -0.75 4.18 3.81 2bhwA1 ILE 104 HB -0.20 0.02 -0.00 -0.04 1.89 1.66 2bhwA1 ILE 104 HG12 -0.13 0.08 -0.12 -0.04 1.49 1.28 2bhwA1 ILE 104 HG13 -0.09 0.01 -0.20 -0.04 1.21 0.88 2bhwA1 ILE 104 HG23 -0.74 0.03 -0.22 -0.04 0.93 -0.04 2bhwA1 ILE 104 HD13 -0.08 -0.05 -0.37 -0.04 0.88 0.34 2bhwA1 PHE 105 H -0.16 0.27 -0.51 -0.55 8.34 7.39 2bhwA1 PHE 105 HA -0.01 0.13 0.74 -0.75 4.62 4.73 2bhwA1 PHE 105 HB2 -0.01 0.19 0.02 -0.04 3.15 3.32 2bhwA1 PHE 105 HB3 -0.01 -0.04 0.08 -0.04 3.06 3.05 2bhwA1 PHE 105 HD2 -0.01 0.07 0.01 -0.04 7.28 7.32 2bhwA1 PHE 105 HE2 -0.01 -0.05 -0.08 -0.04 7.38 7.20 2bhwA1 PHE 105 HZ -0.01 -0.03 -0.07 -0.04 7.32 7.16 2bhwA1 SER 106 H 0.03 0.12 -0.39 -0.55 8.46 7.67 2bhwA1 SER 106 HA 0.06 0.05 0.46 -0.75 4.49 4.31 2bhwA1 SER 106 HB2 0.04 -0.03 0.14 -0.04 3.95 4.06 2bhwA1 SER 106 HB3 0.02 0.24 0.23 -0.04 3.93 4.39 2bhwA1 GLU 107 H 0.04 0.10 0.16 -0.55 8.60 8.34 2bhwA1 GLU 107 HA 0.03 0.10 0.38 -0.75 4.29 4.05 2bhwA1 GLU 107 HB2 0.03 0.01 0.15 -0.04 2.09 2.24 2bhwA1 GLU 107 HB3 0.03 -0.06 0.19 -0.04 1.99 2.11 2bhwA1 GLY 108 H 0.04 0.03 -0.14 -0.55 8.43 7.81 2bhwA1 GLY 108 HA2 0.07 0.11 0.43 -0.51 4.01 4.11 2bhwA1 GLY 108 HA3 0.08 -0.04 0.22 -0.51 4.01 3.76 2bhwA1 GLY 109 H -0.00 0.21 -0.53 -0.55 8.43 7.57 2bhwA1 GLY 109 HA2 -0.06 0.04 0.24 -0.51 4.01 3.73 2bhwA1 GLY 109 HA3 -0.16 0.24 0.59 -0.51 4.01 4.18 2bhwA1 LEU 110 H -0.08 0.73 0.15 -0.55 8.37 8.63 2bhwA1 LEU 110 HA 0.02 0.11 0.76 -0.75 4.35 4.48 2bhwA1 LEU 110 HB2 -0.04 -0.00 -0.13 -0.04 1.64 1.43 2bhwA1 LEU 110 HB3 0.01 -0.12 0.15 -0.04 1.64 1.63 2bhwA1 LEU 110 HG 0.06 -0.07 -0.12 -0.04 1.64 1.48 2bhwA1 LEU 110 HD13 0.05 0.01 -0.08 -0.04 0.93 0.86 2bhwA1 LEU 110 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 2bhwA1 ASP 111 H 0.07 0.19 0.03 -0.55 8.40 8.14 2bhwA1 ASP 111 HA 0.14 0.27 1.01 -0.75 4.63 5.30 2bhwA1 ASP 111 HB2 0.06 -0.06 -0.12 -0.04 2.71 2.55 2bhwA1 ASP 111 HB3 0.09 -0.04 -0.55 -0.04 2.70 2.15 2bhwA1 TYR 112 H 0.23 0.45 0.18 -0.55 8.29 8.59 2bhwA1 TYR 112 HA 0.10 0.02 0.46 -0.75 4.56 4.40 2bhwA1 TYR 112 HB2 0.06 0.02 0.04 -0.04 3.06 3.14 2bhwA1 TYR 112 HB3 0.05 0.00 0.09 -0.04 2.98 3.08 2bhwA1 TYR 112 HD2 0.07 0.00 -0.14 -0.04 7.15 7.04 2bhwA1 TYR 112 HE2 0.10 0.02 -0.03 -0.04 6.85 6.90 2bhwA1 LEU 113 H -0.26 0.16 0.20 -0.55 8.37 7.91 2bhwA1 LEU 113 HA -0.56 0.01 0.28 -0.75 4.35 3.33 2bhwA1 LEU 113 HB2 0.13 0.06 -0.33 -0.04 1.64 1.46 2bhwA1 LEU 113 HB3 -0.11 0.04 0.16 -0.04 1.64 1.70 2bhwA1 LEU 113 HG -0.12 -0.05 0.02 -0.04 1.64 1.44 2bhwA1 LEU 113 HD13 0.24 0.00 -0.05 -0.04 0.93 1.09 2bhwA1 LEU 113 HD23 -0.16 0.01 0.01 -0.04 0.89 0.71 2bhwA1 GLY 114 H -0.07 0.31 -0.72 -0.55 8.43 7.41 2bhwA1 GLY 114 HA2 -0.04 -0.06 0.23 -0.51 4.01 3.63 2bhwA1 GLY 114 HA3 -0.18 0.36 0.62 -0.51 4.01 4.30 2bhwA1 ASN 115 H 0.02 0.36 -0.43 -0.55 8.53 7.94 2bhwA1 ASN 115 HA -0.01 0.27 0.88 -0.75 4.76 5.15 2bhwA1 ASN 115 HB2 -0.00 0.09 -0.16 -0.04 2.88 2.77 2bhwA1 ASN 115 HB3 0.05 0.00 0.09 -0.04 2.79 2.89 2bhwA1 ASN 115 HD21 0.00 -0.00 -0.08 -0.04 7.03 6.91 2bhwA1 ASN 115 HD22 0.02 0.03 -0.08 -0.04 7.74 7.67 2bhwA1 PRO 116 HA 0.02 0.09 0.27 -0.51 4.44 4.30 2bhwA1 PRO 116 HB2 -0.09 0.00 -0.00 -0.04 2.28 2.15 2bhwA1 PRO 116 HB3 -0.19 0.06 0.07 -0.04 2.02 1.92 2bhwA1 PRO 116 HG2 -0.03 0.04 0.07 -0.04 2.03 2.06 2bhwA1 PRO 116 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 2bhwA1 PRO 116 HD2 -0.02 0.12 0.25 -0.04 3.68 3.99 2bhwA1 PRO 116 HD3 0.00 0.30 0.04 -0.04 3.65 3.94 2bhwA1 SER 117 H -0.01 0.07 -0.54 -0.55 8.46 7.43 2bhwA1 SER 117 HA -0.03 0.17 0.63 -0.75 4.49 4.51 2bhwA1 SER 117 HB2 -0.03 -0.01 0.00 -0.04 3.95 3.88 2bhwA1 SER 117 HB3 -0.01 -0.00 -0.04 -0.04 3.93 3.84 2bhwA1 LEU 118 H 0.06 0.77 -0.16 -0.55 8.37 8.50 2bhwA1 LEU 118 HA 0.03 0.16 1.01 -0.75 4.35 4.80 2bhwA1 LEU 118 HB2 0.15 0.03 0.29 -0.04 1.64 2.07 2bhwA1 LEU 118 HB3 0.08 -0.08 0.09 -0.04 1.64 1.69 2bhwA1 LEU 118 HG 0.05 -0.09 -0.19 -0.04 1.64 1.36 2bhwA1 LEU 118 HD13 0.15 0.06 -0.04 -0.04 0.93 1.06 2bhwA1 LEU 118 HD23 0.01 0.05 -0.09 -0.04 0.89 0.82 2bhwA1 VAL 119 H 0.03 0.21 0.02 -0.55 8.24 7.95 2bhwA1 VAL 119 HA 0.05 0.02 0.39 -0.75 4.13 3.83 2bhwA1 VAL 119 HB 0.13 0.09 0.21 -0.04 2.12 2.51 2bhwA1 VAL 119 HG13 0.06 -0.03 0.01 -0.04 0.97 0.98 2bhwA1 VAL 119 HG23 0.02 -0.01 -0.10 -0.04 0.95 0.82 2bhwA1 HIS 120 H 0.15 0.73 0.52 -0.55 8.41 9.28 2bhwA1 HIS 120 HA 0.04 0.09 0.30 -0.75 4.63 4.30 2bhwA1 HIS 120 HB2 0.02 0.17 -0.13 -0.04 3.26 3.28 2bhwA1 HIS 120 HB3 0.02 0.03 0.11 -0.04 3.20 3.32 2bhwA1 HIS 120 HD2 0.02 -0.08 0.05 -0.04 6.97 6.91 2bhwA1 HIS 120 HE1 0.02 0.00 0.06 -0.04 7.75 7.79 2bhwA1 ALA 121 H 0.02 0.11 -0.01 -0.55 8.40 7.97 2bhwA1 ALA 121 HA -0.03 0.03 0.40 -0.75 4.34 3.98 2bhwA1 ALA 121 HB3 0.00 -0.03 0.08 -0.04 1.41 1.43 2bhwA1 GLN 122 H -0.05 -0.02 0.26 -0.55 8.47 8.11 2bhwA1 GLN 122 HA -0.09 0.25 0.95 -0.75 4.36 4.71 2bhwA1 GLN 122 HB2 -0.05 -0.08 0.06 -0.04 2.15 2.04 2bhwA1 GLN 122 HB3 -0.05 0.02 0.11 -0.04 2.02 2.05 2bhwA1 GLN 122 HG2 -0.29 0.23 -0.25 -0.04 2.40 2.04 2bhwA1 GLN 122 HG3 -0.12 -0.06 -0.03 -0.04 2.39 2.15 2bhwA1 GLN 122 HE21 -0.08 0.03 -0.47 -0.04 6.97 6.42 2bhwA1 GLN 122 HE22 -0.06 -0.09 0.01 -0.04 7.69 7.50 2bhwA1 SER 123 H -0.01 0.03 0.18 -0.55 8.46 8.11 2bhwA1 SER 123 HA 0.02 0.29 1.00 -0.75 4.49 5.04 2bhwA1 SER 123 HB2 0.03 0.17 0.03 -0.04 3.95 4.14 2bhwA1 SER 123 HB3 0.02 0.02 0.12 -0.04 3.93 4.05 2bhwA1 ILE 124 H 0.03 0.30 0.16 -0.55 8.25 8.19 2bhwA1 ILE 124 HA 0.02 0.13 0.50 -0.75 4.18 4.07 2bhwA1 ILE 124 HB -0.08 0.13 0.04 -0.04 1.89 1.94 2bhwA1 ILE 124 HG12 0.04 0.07 -0.04 -0.04 1.49 1.53 2bhwA1 ILE 124 HG13 0.07 -0.07 -0.14 -0.04 1.21 1.03 2bhwA1 ILE 124 HG23 0.10 0.03 0.05 -0.04 0.93 1.07 2bhwA1 ILE 124 HD13 -0.01 0.01 0.02 -0.04 0.88 0.86 2bhwA1 LEU 125 H 0.06 0.16 0.03 -0.55 8.37 8.07 2bhwA1 LEU 125 HA 0.18 0.09 0.41 -0.75 4.35 4.28 2bhwA1 LEU 125 HB2 0.06 0.01 0.11 -0.04 1.64 1.78 2bhwA1 LEU 125 HB3 0.12 0.06 0.07 -0.04 1.64 1.85 2bhwA1 LEU 125 HG -0.04 -0.06 0.05 -0.04 1.64 1.54 2bhwA1 LEU 125 HD13 -0.04 0.03 0.03 -0.04 0.93 0.91 2bhwA1 LEU 125 HD23 -0.34 0.02 0.03 -0.04 0.89 0.55 2bhwA1 ALA 126 H 0.10 0.10 -0.58 -0.55 8.40 7.48 2bhwA1 ALA 126 HA 0.11 0.11 0.48 -0.75 4.34 4.29 2bhwA1 ALA 126 HB3 0.06 0.05 0.06 -0.04 1.41 1.54 2bhwA1 ILE 127 H 0.10 0.25 -0.11 -0.55 8.25 7.94 2bhwA1 ILE 127 HA 0.06 0.05 0.45 -0.75 4.18 3.98 2bhwA1 ILE 127 HB 0.10 0.10 0.23 -0.04 1.89 2.28 2bhwA1 ILE 127 HG12 0.04 -0.02 0.05 -0.04 1.49 1.53 2bhwA1 ILE 127 HG13 0.04 0.15 0.17 -0.04 1.21 1.54 2bhwA1 ILE 127 HG23 0.07 -0.00 -0.09 -0.04 0.93 0.87 2bhwA1 ILE 127 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.80 2bhwA1 TRP 128 H 0.31 0.66 -0.00 -0.55 7.97 8.39 2bhwA1 TRP 128 HA 0.01 0.03 0.42 -0.75 4.62 4.32 2bhwA1 TRP 128 HB2 0.01 0.00 0.07 -0.04 3.23 3.27 2bhwA1 TRP 128 HB3 0.01 0.02 0.15 -0.04 3.23 3.37 2bhwA1 TRP 128 HD1 0.00 0.00 -0.00 -0.04 7.22 7.18 2bhwA1 TRP 128 HE1 -0.00 0.02 -0.03 -0.04 10.20 10.14 2bhwA1 TRP 128 HE3 0.01 0.16 0.10 -0.04 7.59 7.81 2bhwA1 TRP 128 HZ2 -0.00 0.01 -0.02 -0.04 7.44 7.38 2bhwA1 TRP 128 HZ3 0.01 -0.00 0.01 -0.04 7.13 7.10 2bhwA1 TRP 128 HH2 0.00 0.01 -0.01 -0.04 7.19 7.15 2bhwA1 ALA 129 H 0.30 0.51 -0.18 -0.55 8.40 8.48 2bhwA1 ALA 129 HA -0.68 -0.00 0.33 -0.75 4.34 3.23 2bhwA1 ALA 129 HB3 0.05 0.03 0.14 -0.04 1.41 1.59 2bhwA1 THR 130 H -0.03 0.55 -0.10 -0.55 8.28 8.15 2bhwA1 THR 130 HA -0.07 0.00 0.43 -0.75 4.39 4.00 2bhwA1 THR 130 HB -0.01 0.08 0.16 -0.04 4.32 4.51 2bhwA1 THR 130 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.09 2bhwA1 GLN 131 H -0.07 0.61 -0.12 -0.55 8.47 8.34 2bhwA1 GLN 131 HA -0.03 -0.04 0.39 -0.75 4.36 3.92 2bhwA1 GLN 131 HB2 -0.00 0.10 0.15 -0.04 2.15 2.36 2bhwA1 GLN 131 HB3 -0.10 0.09 0.18 -0.04 2.02 2.15 2bhwA1 GLN 131 HG2 -0.04 -0.02 -0.14 -0.04 2.40 2.16 2bhwA1 GLN 131 HG3 0.01 -0.05 0.05 -0.04 2.39 2.37 2bhwA1 GLN 131 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.92 2bhwA1 GLN 131 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.58 2bhwA1 VAL 132 H -0.36 0.73 -0.10 -0.55 8.24 7.96 2bhwA1 VAL 132 HA -0.23 -0.02 0.37 -0.75 4.13 3.49 2bhwA1 VAL 132 HB -0.70 0.18 0.20 -0.04 2.12 1.76 2bhwA1 VAL 132 HG13 -0.31 -0.02 -0.09 -0.04 0.97 0.51 2bhwA1 VAL 132 HG23 -0.69 -0.02 0.02 -0.04 0.95 0.22 2bhwA1 ILE 133 H -0.20 0.54 -0.05 -0.55 8.25 7.98 2bhwA1 ILE 133 HA -0.12 -0.00 0.34 -0.75 4.18 3.65 2bhwA1 ILE 133 HB -0.09 0.09 0.21 -0.04 1.89 2.06 2bhwA1 ILE 133 HG12 -0.10 0.01 0.03 -0.04 1.49 1.38 2bhwA1 ILE 133 HG13 -0.08 -0.04 0.03 -0.04 1.21 1.09 2bhwA1 ILE 133 HG23 -0.05 -0.02 -0.15 -0.04 0.93 0.67 2bhwA1 ILE 133 HD13 -0.17 -0.00 0.00 -0.04 0.88 0.67 2bhwA1 LEU 134 H -0.07 0.84 0.09 -0.55 8.37 8.68 2bhwA1 LEU 134 HA -0.02 0.01 0.54 -0.75 4.35 4.12 2bhwA1 LEU 134 HB2 -0.01 0.07 0.15 -0.04 1.64 1.80 2bhwA1 LEU 134 HB3 0.01 -0.05 -0.03 -0.04 1.64 1.54 2bhwA1 LEU 134 HG -0.02 0.10 0.06 -0.04 1.64 1.74 2bhwA1 LEU 134 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.87 2bhwA1 LEU 134 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 2bhwA1 MET 135 H -0.04 0.78 0.08 -0.55 8.47 8.74 2bhwA1 MET 135 HA 0.03 -0.01 0.53 -0.75 4.52 4.31 2bhwA1 MET 135 HB2 -0.05 0.20 0.15 -0.04 2.15 2.41 2bhwA1 MET 135 HB3 -0.00 -0.05 0.01 -0.04 2.03 1.95 2bhwA1 MET 135 HG2 0.02 0.04 0.11 -0.04 2.63 2.76 2bhwA1 MET 135 HG3 0.03 -0.03 0.01 -0.04 2.56 2.53 2bhwA1 MET 135 HE3 0.31 -0.00 0.01 -0.04 2.10 2.37 2bhwA1 GLY 136 H -0.09 0.63 -0.10 -0.55 8.43 8.32 2bhwA1 GLY 136 HA2 -0.08 -0.04 0.34 -0.51 4.01 3.72 2bhwA1 GLY 136 HA3 -0.10 0.11 0.35 -0.51 4.01 3.86 2bhwA1 ALA 137 H -0.13 0.46 -0.29 -0.55 8.40 7.89 2bhwA1 ALA 137 HA -0.38 0.01 0.46 -0.75 4.34 3.68 2bhwA1 ALA 137 HB3 -0.21 0.02 0.17 -0.04 1.41 1.34 2bhwA1 VAL 138 H -0.11 0.64 0.11 -0.55 8.24 8.34 2bhwA1 VAL 138 HA 0.11 -0.03 0.40 -0.75 4.13 3.87 2bhwA1 VAL 138 HB 0.13 -0.04 0.07 -0.04 2.12 2.23 2bhwA1 VAL 138 HG13 0.14 0.04 0.09 -0.04 0.97 1.19 2bhwA1 VAL 138 HG23 0.05 0.04 0.07 -0.04 0.95 1.07 2bhwA1 GLU 139 H -0.06 0.78 -0.16 -0.55 8.60 8.61 2bhwA1 GLU 139 HA 0.02 0.01 0.46 -0.75 4.29 4.02 2bhwA1 GLU 139 HB2 -0.04 0.14 0.10 -0.04 2.09 2.25 2bhwA1 GLU 139 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.91 2bhwA1 GLU 139 HG2 0.08 -0.03 0.02 -0.04 2.34 2.37 2bhwA1 GLU 139 HG3 0.03 -0.04 -0.03 -0.04 2.34 2.25 2bhwA1 GLY 140 H -0.16 0.49 -0.15 -0.55 8.43 8.06 2bhwA1 GLY 140 HA2 -0.05 -0.05 0.41 -0.51 4.01 3.81 2bhwA1 GLY 140 HA3 -0.15 0.07 0.40 -0.51 4.01 3.82 2bhwA1 TYR 141 H -0.36 0.63 0.02 -0.55 8.29 8.03 2bhwA1 TYR 141 HA 0.02 0.35 0.40 -0.75 4.56 4.57 2bhwA1 TYR 141 HB2 0.03 0.20 0.15 -0.04 3.06 3.40 2bhwA1 TYR 141 HB3 0.05 -0.13 -0.13 -0.04 2.98 2.73 2bhwA1 TYR 141 HD2 0.03 0.08 0.06 -0.04 7.15 7.28 2bhwA1 TYR 141 HE2 0.01 -0.03 -0.00 -0.04 6.85 6.79 2bhwA1 ARG 142 H 0.08 0.50 -0.34 -0.55 8.46 8.15 2bhwA1 ARG 142 HA 0.03 -0.04 0.37 -0.75 4.34 3.95 2bhwA1 ARG 142 HB2 0.02 0.07 0.19 -0.04 1.90 2.13 2bhwA1 ARG 142 HB3 0.00 0.08 0.07 -0.04 1.80 1.92 2bhwA1 ARG 142 HG2 -0.05 0.05 0.03 -0.04 1.67 1.66 2bhwA1 ARG 142 HG3 -0.09 -0.07 0.05 -0.04 1.67 1.52 2bhwA1 ARG 142 HD2 -0.05 -0.06 0.01 -0.04 3.22 3.08 2bhwA1 ARG 142 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 2bhwA1 ILE 143 H 0.02 0.44 -0.10 -0.55 8.25 8.06 2bhwA1 ILE 143 HA 0.00 0.11 0.80 -0.75 4.18 4.34 2bhwA1 ILE 143 HB 0.01 0.02 0.09 -0.04 1.89 1.96 2bhwA1 ILE 143 HG12 -0.00 0.15 0.08 -0.04 1.49 1.68 2bhwA1 ILE 143 HG13 -0.01 -0.06 0.02 -0.04 1.21 1.12 2bhwA1 ILE 143 HG23 -0.00 -0.03 0.00 -0.04 0.93 0.86 2bhwA1 ILE 143 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.78 2bhwA1 ALA 144 H 0.05 0.44 0.13 -0.55 8.40 8.47 2bhwA1 ALA 144 HA 0.03 0.16 0.98 -0.75 4.34 4.76 2bhwA1 ALA 144 HB3 0.04 -0.01 0.06 -0.04 1.41 1.46 2bhwA1 GLY 145 H 0.09 0.41 0.17 -0.55 8.43 8.56 2bhwA1 GLY 145 HA2 0.07 0.16 0.38 -0.51 4.01 4.10 2bhwA1 GLY 145 HA3 0.04 -0.02 0.92 -0.51 4.01 4.44 2bhwA1 GLY 146 H -0.01 0.40 0.07 -0.55 8.43 8.34 2bhwA1 GLY 146 HA2 -0.05 0.06 0.28 -0.51 4.01 3.78 2bhwA1 GLY 146 HA3 -0.34 0.07 0.51 -0.51 4.01 3.74 2bhwA1 PRO 147 HA -0.15 0.12 0.48 -0.51 4.44 4.38 2bhwA1 PRO 147 HB2 -0.22 0.03 0.00 -0.04 2.28 2.05 2bhwA1 PRO 147 HB3 -0.15 0.04 0.09 -0.04 2.02 1.95 2bhwA1 PRO 147 HG2 -0.45 0.05 0.07 -0.04 2.03 1.66 2bhwA1 PRO 147 HG3 -0.27 0.05 0.07 -0.04 2.03 1.83 2bhwA1 PRO 147 HD2 -1.48 0.11 0.18 -0.04 3.68 2.46 2bhwA1 PRO 147 HD3 -1.09 0.15 0.21 -0.04 3.65 2.88 2bhwA1 LEU 148 H -0.16 0.13 -0.17 -0.55 8.37 7.63 2bhwA1 LEU 148 HA -0.11 0.18 0.72 -0.75 4.35 4.38 2bhwA1 LEU 148 HB2 0.06 0.03 -0.00 -0.04 1.64 1.69 2bhwA1 LEU 148 HB3 -0.22 -0.03 0.12 -0.04 1.64 1.47 2bhwA1 LEU 148 HG -0.06 -0.03 -0.04 -0.04 1.64 1.46 2bhwA1 LEU 148 HD13 -0.27 0.00 -0.04 -0.04 0.93 0.58 2bhwA1 LEU 148 HD23 -0.15 0.02 -0.11 -0.04 0.89 0.61 2bhwA1 GLY 149 H -0.06 0.23 -0.54 -0.55 8.43 7.52 2bhwA1 GLY 149 HA2 -0.02 0.00 0.27 -0.51 4.01 3.76 2bhwA1 GLY 149 HA3 0.01 0.23 0.89 -0.51 4.01 4.62 2bhwA1 GLU 150 H 0.01 0.10 0.14 -0.55 8.60 8.30 2bhwA1 GLU 150 HA 0.02 0.11 0.71 -0.75 4.29 4.38 2bhwA1 GLU 150 HB2 0.02 0.10 0.10 -0.04 2.09 2.26 2bhwA1 GLU 150 HB3 0.01 -0.04 0.09 -0.04 1.99 2.01 2bhwA1 GLU 150 HG2 0.01 -0.07 0.05 -0.04 2.34 2.28 2bhwA1 GLU 150 HG3 0.02 0.02 -0.36 -0.04 2.34 1.98 2bhwA1 VAL 151 H 0.03 0.29 0.02 -0.55 8.24 8.03 2bhwA1 VAL 151 HA 0.04 0.06 0.47 -0.75 4.13 3.95 2bhwA1 VAL 151 HB 0.02 0.03 -0.03 -0.04 2.12 2.11 2bhwA1 VAL 151 HG13 0.01 0.01 -0.32 -0.04 0.97 0.63 2bhwA1 VAL 151 HG23 0.03 0.02 -0.34 -0.04 0.95 0.62 2bhwA1 VAL 152 H 0.04 0.14 0.18 -0.55 8.24 8.05 2bhwA1 VAL 152 HA 0.03 0.18 0.86 -0.75 4.13 4.44 2bhwA1 VAL 152 HB 0.04 0.01 0.04 -0.04 2.12 2.17 2bhwA1 VAL 152 HG13 0.03 -0.01 0.02 -0.04 0.97 0.96 2bhwA1 VAL 152 HG23 0.03 0.02 -0.03 -0.04 0.95 0.93 2bhwA1 ASP 153 H 0.05 0.15 0.11 -0.55 8.40 8.16 2bhwA1 ASP 153 HA 0.05 0.24 0.75 -0.75 4.63 4.91 2bhwA1 ASP 153 HB2 0.11 0.05 -0.07 -0.04 2.71 2.77 2bhwA1 ASP 153 HB3 0.14 0.03 -0.18 -0.04 2.70 2.64 2bhwA1 PRO 154 HA -0.03 0.22 0.40 -0.51 4.44 4.51 2bhwA1 PRO 154 HB2 -0.09 -0.03 -0.04 -0.04 2.28 2.08 2bhwA1 PRO 154 HB3 -0.05 0.09 0.05 -0.04 2.02 2.08 2bhwA1 PRO 154 HG2 -0.03 0.02 0.05 -0.04 2.03 2.02 2bhwA1 PRO 154 HG3 -0.02 0.12 -0.01 -0.04 2.03 2.08 2bhwA1 PRO 154 HD2 0.00 0.06 0.18 -0.04 3.68 3.89 2bhwA1 PRO 154 HD3 0.01 0.29 -0.02 -0.04 3.65 3.89 2bhwA1 LEU 155 H -0.19 -0.01 -0.14 -0.55 8.37 7.49 2bhwA1 LEU 155 HA -0.23 0.28 0.93 -0.75 4.35 4.57 2bhwA1 LEU 155 HB2 -0.87 -0.04 -0.01 -0.04 1.64 0.67 2bhwA1 LEU 155 HB3 -0.77 0.01 0.00 -0.04 1.64 0.84 2bhwA1 LEU 155 HG -0.22 -0.03 -0.14 -0.04 1.64 1.22 2bhwA1 LEU 155 HD13 -0.26 -0.02 -0.08 -0.04 0.93 0.53 2bhwA1 LEU 155 HD23 -0.15 0.05 -0.01 -0.04 0.89 0.74 2bhwA1 TYR 156 H -0.05 -0.05 -0.25 -0.55 8.29 7.38 2bhwA1 TYR 156 HA 0.08 0.20 0.79 -0.75 4.56 4.88 2bhwA1 TYR 156 HB2 0.20 -0.01 0.08 -0.04 3.06 3.29 2bhwA1 TYR 156 HB3 0.35 -0.00 0.07 -0.04 2.98 3.36 2bhwA1 TYR 156 HD2 0.12 0.06 -0.05 -0.04 7.15 7.23 2bhwA1 TYR 156 HE2 0.02 0.02 -0.04 -0.04 6.85 6.81 2bhwA1 PRO 157 HA 0.09 -0.02 0.41 -0.51 4.44 4.41 2bhwA1 PRO 157 HB2 0.24 0.08 -0.04 -0.04 2.28 2.52 2bhwA1 PRO 157 HB3 0.05 0.12 0.04 -0.04 2.02 2.19 2bhwA1 PRO 157 HG2 0.07 -0.12 0.02 -0.04 2.03 1.96 2bhwA1 PRO 157 HG3 -0.26 0.11 -0.04 -0.04 2.03 1.80 2bhwA1 PRO 157 HD2 0.05 0.14 -0.12 -0.04 3.68 3.71 2bhwA1 PRO 157 HD3 -0.06 0.17 -0.51 -0.04 3.65 3.21 2bhwA1 GLY 158 H 0.16 0.08 -0.21 -0.55 8.43 7.92 2bhwA1 GLY 158 HA2 0.06 -0.03 0.14 -0.51 4.01 3.67 2bhwA1 GLY 158 HA3 0.02 0.17 0.50 -0.51 4.01 4.18 2bhwA1 GLY 159 H -0.01 0.17 0.12 -0.55 8.43 8.17 2bhwA1 GLY 159 HA2 -0.03 0.07 0.34 -0.51 4.01 3.87 2bhwA1 GLY 159 HA3 -0.01 0.12 0.38 -0.51 4.01 3.99 2bhwA1 SER 160 H -0.12 0.29 0.25 -0.55 8.46 8.34 2bhwA1 SER 160 HA -0.19 0.07 0.44 -0.75 4.49 4.05 2bhwA1 SER 160 HB2 -0.73 0.04 0.07 -0.04 3.95 3.29 2bhwA1 SER 160 HB3 -0.40 -0.03 0.12 -0.04 3.93 3.57 2bhwA1 PHE 161 H 0.00 0.57 -0.47 -0.55 8.34 7.89 2bhwA1 PHE 161 HA -0.02 0.21 0.77 -0.75 4.62 4.82 2bhwA1 PHE 161 HB2 -0.00 -0.06 0.03 -0.04 3.15 3.07 2bhwA1 PHE 161 HB3 -0.01 -0.01 0.07 -0.04 3.06 3.07 2bhwA1 PHE 161 HD2 -0.02 0.05 -0.02 -0.04 7.28 7.26 2bhwA1 PHE 161 HE2 -0.01 0.01 -0.08 -0.04 7.38 7.26 2bhwA1 PHE 161 HZ -0.00 -0.03 -0.07 -0.04 7.32 7.18 2bhwA1 ASP 162 H 0.03 0.16 -0.73 -0.55 8.40 7.31 2bhwA1 ASP 162 HA 0.01 0.18 0.78 -0.75 4.63 4.86 2bhwA1 ASP 162 HB2 -0.02 0.03 -0.04 -0.04 2.71 2.63 2bhwA1 ASP 162 HB3 -0.04 0.02 0.15 -0.04 2.70 2.78 2bhwA1 PRO 163 HA -0.05 0.19 0.49 -0.51 4.44 4.56 2bhwA1 PRO 163 HB2 -0.04 0.00 -0.01 -0.04 2.28 2.19 2bhwA1 PRO 163 HB3 -0.07 0.11 0.05 -0.04 2.02 2.07 2bhwA1 PRO 163 HG2 -0.02 -0.04 -0.03 -0.04 2.03 1.90 2bhwA1 PRO 163 HG3 -0.04 0.12 -0.02 -0.04 2.03 2.04 2bhwA1 PRO 163 HD2 0.01 0.23 -0.26 -0.04 3.68 3.62 2bhwA1 PRO 163 HD3 -0.04 0.21 -0.78 -0.04 3.65 3.00 2bhwA1 LEU 164 H -0.02 0.06 -0.27 -0.55 8.37 7.59 2bhwA1 LEU 164 HA -0.02 0.27 0.75 -0.75 4.35 4.60 2bhwA1 LEU 164 HB2 -0.01 -0.10 0.00 -0.04 1.64 1.49 2bhwA1 LEU 164 HB3 -0.01 0.04 0.10 -0.04 1.64 1.73 2bhwA1 LEU 164 HG -0.01 -0.00 -0.05 -0.04 1.64 1.54 2bhwA1 LEU 164 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 2bhwA1 LEU 164 HD23 -0.01 0.03 -0.13 -0.04 0.89 0.73 2bhwA1 GLY 165 H -0.04 0.29 -0.38 -0.55 8.43 7.75 2bhwA1 GLY 165 HA2 -0.06 0.07 0.27 -0.51 4.01 3.79 2bhwA1 GLY 165 HA3 -0.04 0.14 0.30 -0.51 4.01 3.90 2bhwA1 LEU 166 H -0.03 0.01 -0.49 -0.55 8.37 7.32 2bhwA1 LEU 166 HA -0.01 0.14 0.29 -0.75 4.35 4.00 2bhwA1 LEU 166 HB2 -0.01 -0.04 -0.01 -0.04 1.64 1.54 2bhwA1 LEU 166 HB3 0.01 0.05 -0.01 -0.04 1.64 1.64 2bhwA1 LEU 166 HG -0.01 -0.04 -0.12 -0.04 1.64 1.43 2bhwA1 LEU 166 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 2bhwA1 LEU 166 HD23 0.00 0.02 -0.00 -0.04 0.89 0.87 2bhwA1 ALA 167 H -0.11 0.05 -0.37 -0.55 8.40 7.42 2bhwA1 ALA 167 HA -0.03 0.19 0.69 -0.75 4.34 4.43 2bhwA1 ALA 167 HB3 -0.57 0.00 0.02 -0.04 1.41 0.83 2bhwA1 ASP 168 H -0.09 0.65 -0.37 -0.55 8.40 8.04 2bhwA1 ASP 168 HA -0.13 0.05 0.43 -0.75 4.63 4.23 2bhwA1 ASP 168 HB2 -0.05 0.27 0.19 -0.04 2.71 3.08 2bhwA1 ASP 168 HB3 -0.05 -0.03 0.07 -0.04 2.70 2.65 2bhwA1 ASP 169 H -0.03 0.15 -0.31 -0.55 8.40 7.66 2bhwA1 ASP 169 HA -0.00 0.26 0.84 -0.75 4.63 4.98 2bhwA1 ASP 169 HB2 -0.00 0.07 0.01 -0.04 2.71 2.75 2bhwA1 ASP 169 HB3 0.02 -0.03 0.10 -0.04 2.70 2.74 2bhwA1 PRO 170 HA 0.14 0.12 0.33 -0.51 4.44 4.52 2bhwA1 PRO 170 HB2 0.01 -0.06 0.12 -0.04 2.28 2.31 2bhwA1 PRO 170 HB3 0.03 0.09 0.10 -0.04 2.02 2.19 2bhwA1 PRO 170 HG2 0.01 0.05 0.12 -0.04 2.03 2.17 2bhwA1 PRO 170 HG3 0.02 0.13 0.15 -0.04 2.03 2.28 2bhwA1 PRO 170 HD2 0.01 0.04 0.11 -0.04 3.68 3.81 2bhwA1 PRO 170 HD3 0.01 0.30 0.34 -0.04 3.65 4.26 2bhwA1 GLU 171 H 0.02 0.18 -0.02 -0.55 8.60 8.24 2bhwA1 GLU 171 HA -0.00 0.06 0.42 -0.75 4.29 4.02 2bhwA1 GLU 171 HB2 0.02 -0.03 0.04 -0.04 2.09 2.09 2bhwA1 GLU 171 HB3 0.03 0.07 -0.11 -0.04 1.99 1.94 2bhwA1 GLU 171 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 2bhwA1 GLU 171 HG3 0.00 0.01 0.01 -0.04 2.34 2.32 2bhwA1 ALA 172 H 0.06 0.18 -0.46 -0.55 8.40 7.64 2bhwA1 ALA 172 HA 0.07 0.05 0.49 -0.75 4.34 4.19 2bhwA1 ALA 172 HB3 0.05 0.04 0.07 -0.04 1.41 1.53 2bhwA1 PHE 173 H 0.19 0.55 -0.02 -0.55 8.34 8.51 2bhwA1 PHE 173 HA -0.05 -0.03 0.58 -0.75 4.62 4.36 2bhwA1 PHE 173 HB2 -0.04 0.15 0.02 -0.04 3.15 3.24 2bhwA1 PHE 173 HB3 -0.06 0.11 0.19 -0.04 3.06 3.26 2bhwA1 PHE 173 HD2 -0.09 -0.04 0.05 -0.04 7.28 7.16 2bhwA1 PHE 173 HE2 -0.17 -0.01 -0.02 -0.04 7.38 7.14 2bhwA1 PHE 173 HZ -0.35 -0.00 -0.02 -0.04 7.32 6.91 2bhwA1 ALA 174 H 0.02 0.66 -0.04 -0.55 8.40 8.50 2bhwA1 ALA 174 HA -0.15 0.00 0.27 -0.75 4.34 3.71 2bhwA1 ALA 174 HB3 -0.12 0.06 0.09 -0.04 1.41 1.39 2bhwA1 GLU 175 H 0.08 0.30 -0.36 -0.55 8.60 8.08 2bhwA1 GLU 175 HA 0.13 0.03 0.43 -0.75 4.29 4.12 2bhwA1 GLU 175 HB2 0.11 0.12 0.18 -0.04 2.09 2.45 2bhwA1 GLU 175 HB3 0.07 0.04 0.04 -0.04 1.99 2.10 2bhwA1 GLU 175 HG2 0.15 -0.06 0.06 -0.04 2.34 2.45 2bhwA1 GLU 175 HG3 0.23 0.02 0.04 -0.04 2.34 2.59 2bhwA1 LEU 176 H 0.05 0.56 -0.04 -0.55 8.37 8.39 2bhwA1 LEU 176 HA -0.01 -0.03 0.51 -0.75 4.35 4.06 2bhwA1 LEU 176 HB2 0.13 0.09 0.20 -0.04 1.64 2.02 2bhwA1 LEU 176 HB3 0.06 -0.06 0.03 -0.04 1.64 1.63 2bhwA1 LEU 176 HG 0.06 0.12 0.14 -0.04 1.64 1.92 2bhwA1 LEU 176 HD13 0.08 -0.02 -0.11 -0.04 0.93 0.83 2bhwA1 LEU 176 HD23 0.03 -0.03 0.01 -0.04 0.89 0.86 2bhwA1 LYS 177 H -0.14 0.76 -0.04 -0.55 8.42 8.44 2bhwA1 LYS 177 HA -0.12 0.01 0.39 -0.75 4.32 3.84 2bhwA1 LYS 177 HB2 -0.15 0.19 0.07 -0.04 1.87 1.93 2bhwA1 LYS 177 HB3 -0.13 -0.05 0.02 -0.04 1.79 1.59 2bhwA1 LYS 177 HG2 -0.94 -0.05 0.03 -0.04 1.46 0.46 2bhwA1 LYS 177 HG3 -1.04 0.15 -0.06 -0.04 1.46 0.46 2bhwA1 LYS 177 HD2 -0.25 -0.00 0.00 -0.04 1.69 1.40 2bhwA1 LYS 177 HD3 -1.02 -0.03 -0.02 -0.04 1.68 0.58 2bhwA1 LYS 177 HE2 -0.67 -0.01 -0.04 -0.04 2.99 2.23 2bhwA1 LYS 177 HE3 -1.45 -0.01 -0.15 -0.04 2.99 1.34 2bhwA1 VAL 178 H -0.09 0.34 -0.64 -0.55 8.24 7.29 2bhwA1 VAL 178 HA -0.16 -0.00 0.57 -0.75 4.13 3.78 2bhwA1 VAL 178 HB -0.33 0.31 0.22 -0.04 2.12 2.28 2bhwA1 VAL 178 HG13 -0.85 -0.03 -0.10 -0.04 0.97 -0.05 2bhwA1 VAL 178 HG23 -0.28 -0.04 0.07 -0.04 0.95 0.65 2bhwA1 LYS 179 H -0.13 0.44 0.18 -0.55 8.42 8.36 2bhwA1 LYS 179 HA -0.17 0.04 0.52 -0.75 4.32 3.95 2bhwA1 LYS 179 HB2 -0.05 0.04 0.12 -0.04 1.87 1.94 2bhwA1 LYS 179 HB3 -0.06 -0.03 0.08 -0.04 1.79 1.73 2bhwA1 LYS 179 HG2 -0.12 -0.01 0.03 -0.04 1.46 1.31 2bhwA1 LYS 179 HG3 -0.06 0.11 -0.06 -0.04 1.46 1.40 2bhwA1 LYS 179 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 2bhwA1 LYS 179 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.61 2bhwA1 LYS 179 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 2bhwA1 LYS 179 HE3 0.02 0.01 -0.03 -0.04 2.99 2.94 2bhwA1 GLU 180 H -0.05 0.84 -0.10 -0.55 8.60 8.75 2bhwA1 GLU 180 HA -0.01 0.00 0.41 -0.75 4.29 3.93 2bhwA1 GLU 180 HB2 0.02 0.03 0.07 -0.04 2.09 2.17 2bhwA1 GLU 180 HB3 0.03 0.11 0.12 -0.04 1.99 2.20 2bhwA1 GLU 180 HG2 0.04 -0.02 -0.19 -0.04 2.34 2.13 2bhwA1 GLU 180 HG3 0.02 -0.05 0.01 -0.04 2.34 2.29 2bhwA1 LEU 181 H -0.03 0.55 -0.10 -0.55 8.37 8.24 2bhwA1 LEU 181 HA 0.01 0.00 0.50 -0.75 4.35 4.10 2bhwA1 LEU 181 HB2 -0.02 0.18 0.20 -0.04 1.64 1.96 2bhwA1 LEU 181 HB3 0.00 -0.03 0.01 -0.04 1.64 1.58 2bhwA1 LEU 181 HG 0.06 0.03 0.04 -0.04 1.64 1.73 2bhwA1 LEU 181 HD13 0.05 -0.03 -0.13 -0.04 0.93 0.78 2bhwA1 LEU 181 HD23 0.03 -0.03 0.01 -0.04 0.89 0.86 2bhwA1 LYS 182 H -0.09 0.58 -0.27 -0.55 8.42 8.08 2bhwA1 LYS 182 HA -0.06 0.02 0.41 -0.75 4.32 3.94 2bhwA1 LYS 182 HB2 -0.13 0.06 0.14 -0.04 1.87 1.90 2bhwA1 LYS 182 HB3 -0.10 -0.05 0.04 -0.04 1.79 1.63 2bhwA1 LYS 182 HG2 -0.12 -0.10 0.06 -0.04 1.46 1.27 2bhwA1 LYS 182 HG3 -0.32 0.10 0.03 -0.04 1.46 1.23 2bhwA1 LYS 182 HD2 -0.06 -0.03 0.01 -0.04 1.69 1.57 2bhwA1 LYS 182 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.56 2bhwA1 LYS 182 HE2 -0.47 0.01 -0.04 -0.04 2.99 2.44 2bhwA1 LYS 182 HE3 -0.13 -0.01 -0.02 -0.04 2.99 2.79 2bhwA1 ASN 183 H -0.05 0.67 -0.02 -0.55 8.53 8.58 2bhwA1 ASN 183 HA -0.04 0.04 0.55 -0.75 4.76 4.55 2bhwA1 ASN 183 HB2 -0.03 0.13 0.18 -0.04 2.88 3.12 2bhwA1 ASN 183 HB3 -0.03 -0.07 0.06 -0.04 2.79 2.71 2bhwA1 ASN 183 HD21 -0.04 -0.08 0.03 -0.04 7.03 6.91 2bhwA1 ASN 183 HD22 -0.05 0.59 0.19 -0.04 7.74 8.43 2bhwA1 GLY 184 H -0.02 0.50 -0.29 -0.55 8.43 8.07 2bhwA1 GLY 184 HA2 -0.01 0.01 0.44 -0.51 4.01 3.93 2bhwA1 GLY 184 HA3 -0.00 0.10 0.35 -0.51 4.01 3.94 2bhwA1 ARG 185 H -0.01 0.69 0.06 -0.55 8.46 8.65 2bhwA1 ARG 185 HA 0.02 -0.03 0.46 -0.75 4.34 4.04 2bhwA1 ARG 185 HB2 -0.03 0.12 0.18 -0.04 1.90 2.13 2bhwA1 ARG 185 HB3 -0.00 -0.04 0.08 -0.04 1.80 1.79 2bhwA1 ARG 185 HG2 0.01 -0.06 0.08 -0.04 1.67 1.66 2bhwA1 ARG 185 HG3 0.01 0.02 0.12 -0.04 1.67 1.78 2bhwA1 ARG 185 HD2 -0.00 0.05 -0.05 -0.04 3.22 3.18 2bhwA1 ARG 185 HD3 0.00 -0.04 0.04 -0.04 3.22 3.18 2bhwA1 LEU 186 H -0.03 0.35 -0.58 -0.55 8.37 7.56 2bhwA1 LEU 186 HA -0.06 0.04 0.48 -0.75 4.35 4.05 2bhwA1 LEU 186 HB2 -0.07 0.04 0.11 -0.04 1.64 1.68 2bhwA1 LEU 186 HB3 -0.04 0.17 0.18 -0.04 1.64 1.90 2bhwA1 LEU 186 HG -0.04 -0.03 -0.20 -0.04 1.64 1.33 2bhwA1 LEU 186 HD13 -0.08 -0.02 0.05 -0.04 0.93 0.84 2bhwA1 LEU 186 HD23 -0.03 -0.00 0.01 -0.04 0.89 0.82 2bhwA1 ALA 187 H -0.03 0.45 -0.09 -0.55 8.40 8.18 2bhwA1 ALA 187 HA -0.10 0.00 0.45 -0.75 4.34 3.94 2bhwA1 ALA 187 HB3 -0.06 0.04 0.01 -0.04 1.41 1.35 2bhwA1 MET 188 H -0.00 0.72 -0.02 -0.55 8.47 8.62 2bhwA1 MET 188 HA -0.04 0.00 0.39 -0.75 4.52 4.11 2bhwA1 MET 188 HB2 0.03 0.07 0.15 -0.04 2.15 2.36 2bhwA1 MET 188 HB3 -0.00 -0.02 0.00 -0.04 2.03 1.97 2bhwA1 MET 188 HG2 0.06 -0.02 -0.04 -0.04 2.63 2.59 2bhwA1 MET 188 HG3 0.04 0.09 -0.04 -0.04 2.56 2.60 2bhwA1 MET 188 HE3 0.01 0.01 -0.09 -0.04 2.10 1.99 2bhwA1 PHE 189 H 0.15 0.48 -0.21 -0.55 8.34 8.20 2bhwA1 PHE 189 HA -0.01 -0.02 0.31 -0.75 4.62 4.14 2bhwA1 PHE 189 HB2 -0.03 0.18 0.22 -0.04 3.15 3.47 2bhwA1 PHE 189 HB3 -0.04 0.17 0.18 -0.04 3.06 3.32 2bhwA1 PHE 189 HD2 0.00 0.01 -0.10 -0.04 7.28 7.15 2bhwA1 PHE 189 HE2 0.03 -0.01 -0.01 -0.04 7.38 7.35 2bhwA1 PHE 189 HZ 0.03 -0.00 -0.00 -0.04 7.32 7.31 2bhwA1 SER 190 H 0.05 0.53 -0.24 -0.55 8.46 8.25 2bhwA1 SER 190 HA 0.02 0.00 0.44 -0.75 4.49 4.20 2bhwA1 SER 190 HB2 -0.32 0.05 0.11 -0.04 3.95 3.75 2bhwA1 SER 190 HB3 -0.22 -0.08 0.07 -0.04 3.93 3.66 2bhwA1 MET 191 H -0.30 0.75 -0.06 -0.55 8.47 8.32 2bhwA1 MET 191 HA -0.90 -0.04 0.44 -0.75 4.52 3.26 2bhwA1 MET 191 HB2 -0.33 0.15 0.19 -0.04 2.15 2.11 2bhwA1 MET 191 HB3 -0.35 0.05 0.11 -0.04 2.03 1.79 2bhwA1 MET 191 HG2 -0.30 -0.00 -0.00 -0.04 2.63 2.28 2bhwA1 MET 191 HG3 -1.15 -0.06 0.00 -0.04 2.56 1.30 2bhwA1 MET 191 HE3 -0.30 0.02 0.07 -0.04 2.10 1.85 2bhwA1 PHE 192 H -0.11 0.69 -0.13 -0.55 8.34 8.23 2bhwA1 PHE 192 HA -0.17 -0.03 0.36 -0.75 4.62 4.03 2bhwA1 PHE 192 HB2 -0.17 0.00 0.10 -0.04 3.15 3.04 2bhwA1 PHE 192 HB3 -0.32 0.23 0.18 -0.04 3.06 3.12 2bhwA1 PHE 192 HD2 -0.16 0.02 0.00 -0.04 7.28 7.10 2bhwA1 PHE 192 HE2 -0.08 0.00 -0.01 -0.04 7.38 7.25 2bhwA1 PHE 192 HZ -0.06 0.01 -0.01 -0.04 7.32 7.21 2bhwA1 GLY 193 H -0.12 0.42 -0.21 -0.55 8.43 7.98 2bhwA1 GLY 193 HA2 -0.20 -0.01 0.41 -0.51 4.01 3.70 2bhwA1 GLY 193 HA3 -0.03 0.06 0.35 -0.51 4.01 3.88 2bhwA1 PHE 194 H -0.00 0.71 0.01 -0.55 8.34 8.51 2bhwA1 PHE 194 HA 0.03 -0.07 0.47 -0.75 4.62 4.29 2bhwA1 PHE 194 HB2 -0.56 0.28 0.29 -0.04 3.15 3.11 2bhwA1 PHE 194 HB3 -0.43 -0.09 -0.05 -0.04 3.06 2.45 2bhwA1 PHE 194 HD2 -0.45 -0.02 0.02 -0.04 7.28 6.79 2bhwA1 PHE 194 HE2 -0.11 0.02 0.00 -0.04 7.38 7.25 2bhwA1 PHE 194 HZ -0.04 0.00 -0.03 -0.04 7.32 7.21 2bhwA1 PHE 195 H -0.22 0.63 -0.12 -0.55 8.34 8.07 2bhwA1 PHE 195 HA 0.28 -0.00 0.53 -0.75 4.62 4.68 2bhwA1 PHE 195 HB2 -0.13 0.15 0.16 -0.04 3.15 3.29 2bhwA1 PHE 195 HB3 -0.01 -0.04 0.01 -0.04 3.06 2.98 2bhwA1 PHE 195 HD2 0.17 -0.02 -0.04 -0.04 7.28 7.35 2bhwA1 PHE 195 HE2 -0.12 -0.03 -0.06 -0.04 7.38 7.13 2bhwA1 PHE 195 HZ -0.05 -0.02 -0.04 -0.04 7.32 7.16 2bhwA1 VAL 196 H -0.14 0.55 -0.01 -0.55 8.24 8.08 2bhwA1 VAL 196 HA -0.15 0.05 0.45 -0.75 4.13 3.72 2bhwA1 VAL 196 HB -0.28 0.05 0.17 -0.04 2.12 2.02 2bhwA1 VAL 196 HG13 -0.23 -0.01 -0.03 -0.04 0.97 0.65 2bhwA1 VAL 196 HG23 -0.68 0.08 0.07 -0.04 0.95 0.38 2bhwA1 GLN 197 H -0.02 0.80 -0.02 -0.55 8.47 8.67 2bhwA1 GLN 197 HA -0.13 0.01 0.39 -0.75 4.36 3.87 2bhwA1 GLN 197 HB2 0.05 0.12 0.17 -0.04 2.15 2.44 2bhwA1 GLN 197 HB3 -0.01 -0.04 -0.08 -0.04 2.02 1.86 2bhwA1 GLN 197 HG2 -0.06 -0.04 -0.01 -0.04 2.40 2.25 2bhwA1 GLN 197 HG3 -0.06 0.01 0.03 -0.04 2.39 2.33 2bhwA1 GLN 197 HE21 0.08 -0.02 -0.05 -0.04 6.97 6.94 2bhwA1 GLN 197 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.63 2bhwA1 ALA 198 H 0.10 0.54 -0.09 -0.55 8.40 8.40 2bhwA1 ALA 198 HA -0.17 0.04 0.39 -0.75 4.34 3.84 2bhwA1 ALA 198 HB3 -0.43 0.01 0.10 -0.04 1.41 1.04 2bhwA1 ILE 199 H -0.10 0.45 -0.30 -0.55 8.25 7.75 2bhwA1 ILE 199 HA -0.17 -0.00 0.33 -0.75 4.18 3.58 2bhwA1 ILE 199 HB -0.11 0.13 0.19 -0.04 1.89 2.06 2bhwA1 ILE 199 HG12 -0.09 -0.04 0.03 -0.04 1.49 1.35 2bhwA1 ILE 199 HG13 -0.11 -0.05 0.03 -0.04 1.21 1.04 2bhwA1 ILE 199 HG23 -0.13 -0.01 -0.16 -0.04 0.93 0.60 2bhwA1 ILE 199 HD13 -0.08 -0.02 -0.03 -0.04 0.88 0.71 2bhwA1 VAL 200 H -0.14 0.55 -0.07 -0.55 8.24 8.03 2bhwA1 VAL 200 HA 0.15 0.07 0.50 -0.75 4.13 4.09 2bhwA1 VAL 200 HB -0.23 -0.00 0.18 -0.04 2.12 2.03 2bhwA1 VAL 200 HG13 -0.40 -0.01 -0.21 -0.04 0.97 0.31 2bhwA1 VAL 200 HG23 -0.17 -0.01 0.01 -0.04 0.95 0.74 2bhwA1 THR 201 H -0.25 0.58 0.16 -0.55 8.28 8.23 2bhwA1 THR 201 HA -0.42 0.09 0.56 -0.75 4.39 3.86 2bhwA1 THR 201 HB -0.04 -0.05 -0.02 -0.04 4.32 4.17 2bhwA1 THR 201 HG23 -0.39 -0.01 0.01 -0.04 1.22 0.79 2bhwA1 GLY 202 H -0.12 0.42 -0.03 -0.55 8.43 8.16 2bhwA1 GLY 202 HA2 -0.14 0.16 0.32 -0.51 4.01 3.84 2bhwA1 GLY 202 HA3 -0.01 0.05 0.40 -0.51 4.01 3.93 2bhwA1 LYS 203 H 0.03 0.11 -0.28 -0.55 8.42 7.74 2bhwA1 LYS 203 HA 0.11 0.16 0.82 -0.75 4.32 4.66 2bhwA1 LYS 203 HB2 0.06 0.01 -0.21 -0.04 1.87 1.68 2bhwA1 LYS 203 HB3 0.05 -0.14 -0.02 -0.04 1.79 1.63 2bhwA1 LYS 203 HG2 0.05 -0.02 -0.08 -0.04 1.46 1.36 2bhwA1 LYS 203 HG3 0.06 0.16 -0.43 -0.04 1.46 1.22 2bhwA1 LYS 203 HD2 0.10 0.07 -0.11 -0.04 1.69 1.71 2bhwA1 LYS 203 HD3 0.07 -0.03 -0.12 -0.04 1.68 1.56 2bhwA1 LYS 203 HE2 0.04 -0.04 -0.04 -0.04 2.99 2.91 2bhwA1 LYS 203 HE3 0.06 0.05 -0.04 -0.04 2.99 3.02 2bhwA1 GLY 204 H 0.00 0.12 0.11 -0.55 8.43 8.11 2bhwA1 GLY 204 HA2 0.02 0.12 0.36 -0.51 4.01 4.00 2bhwA1 GLY 204 HA3 -0.05 -0.04 0.38 -0.51 4.01 3.79 2bhwA1 PRO 205 HA -0.03 0.16 0.44 -0.51 4.44 4.51 2bhwA1 PRO 205 HB2 -0.50 0.06 0.04 -0.04 2.28 1.84 2bhwA1 PRO 205 HB3 -0.49 0.09 0.14 -0.04 2.02 1.72 2bhwA1 PRO 205 HG2 -0.29 0.05 0.04 -0.04 2.03 1.79 2bhwA1 PRO 205 HG3 -0.71 0.10 0.08 -0.04 2.03 1.45 2bhwA1 PRO 205 HD2 0.06 0.03 0.27 -0.04 3.68 4.00 2bhwA1 PRO 205 HD3 0.30 0.20 0.24 -0.04 3.65 4.34 2bhwA1 LEU 206 H -0.03 0.06 -0.26 -0.55 8.37 7.59 2bhwA1 LEU 206 HA 0.02 0.19 0.69 -0.75 4.35 4.49 2bhwA1 LEU 206 HB2 -0.01 -0.06 0.04 -0.04 1.64 1.56 2bhwA1 LEU 206 HB3 0.01 0.09 -0.09 -0.04 1.64 1.61 2bhwA1 LEU 206 HG 0.00 -0.02 -0.03 -0.04 1.64 1.55 2bhwA1 LEU 206 HD13 0.00 0.01 -0.11 -0.04 0.93 0.79 2bhwA1 LEU 206 HD23 0.04 0.03 0.00 -0.04 0.89 0.92 2bhwA1 GLU 207 H 0.00 0.01 -0.21 -0.55 8.60 7.85 2bhwA1 GLU 207 HA 0.02 0.13 0.55 -0.75 4.29 4.23 2bhwA1 GLU 207 HB2 -0.00 -0.10 0.11 -0.04 2.09 2.06 2bhwA1 GLU 207 HB3 0.02 0.11 -0.03 -0.04 1.99 2.05 2bhwA1 GLU 207 HG2 0.03 0.05 0.06 -0.04 2.34 2.44 2bhwA1 GLU 207 HG3 0.02 0.03 0.07 -0.04 2.34 2.41 2bhwA1 ASN 208 H 0.03 0.04 -0.77 -0.55 8.53 7.28 2bhwA1 ASN 208 HA 0.07 0.15 0.51 -0.75 4.76 4.74 2bhwA1 ASN 208 HB2 0.03 0.09 0.02 -0.04 2.88 2.97 2bhwA1 ASN 208 HB3 0.04 0.00 -0.12 -0.04 2.79 2.67 2bhwA1 ASN 208 HD21 -0.01 0.03 -0.21 -0.04 7.03 6.81 2bhwA1 ASN 208 HD22 0.01 -0.04 -0.07 -0.04 7.74 7.60 2bhwA1 LEU 209 H 0.05 0.17 -0.23 -0.55 8.37 7.82 2bhwA1 LEU 209 HA 0.12 0.08 0.48 -0.75 4.35 4.29 2bhwA1 LEU 209 HB2 0.07 0.08 0.18 -0.04 1.64 1.92 2bhwA1 LEU 209 HB3 0.06 0.09 0.17 -0.04 1.64 1.91 2bhwA1 LEU 209 HG 0.07 0.01 -0.12 -0.04 1.64 1.56 2bhwA1 LEU 209 HD13 0.13 -0.01 0.08 -0.04 0.93 1.09 2bhwA1 LEU 209 HD23 0.07 0.00 0.01 -0.04 0.89 0.93 2bhwA1 ALA 210 H 0.05 0.38 -0.18 -0.55 8.40 8.11 2bhwA1 ALA 210 HA 0.04 0.07 0.39 -0.75 4.34 4.09 2bhwA1 ALA 210 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 2bhwA1 ASP 211 H 0.07 0.17 -0.57 -0.55 8.40 7.53 2bhwA1 ASP 211 HA 0.06 0.08 0.51 -0.75 4.63 4.51 2bhwA1 ASP 211 HB2 0.09 0.06 0.10 -0.04 2.71 2.93 2bhwA1 ASP 211 HB3 0.09 -0.03 -0.01 -0.04 2.70 2.71 2bhwA1 HIS 212 H 0.18 0.47 -0.20 -0.55 8.41 8.31 2bhwA1 HIS 212 HA 0.06 0.33 0.50 -0.75 4.63 4.76 2bhwA1 HIS 212 HB2 0.06 0.01 0.13 -0.04 3.26 3.43 2bhwA1 HIS 212 HB3 0.05 -0.01 0.19 -0.04 3.20 3.39 2bhwA1 HIS 212 HD2 0.05 -0.03 -0.02 -0.04 6.97 6.92 2bhwA1 HIS 212 HE1 0.07 0.14 0.10 -0.04 7.75 8.03 2bhwA1 LEU 213 H 0.08 0.59 -0.09 -0.55 8.37 8.40 2bhwA1 LEU 213 HA -0.17 0.01 0.42 -0.75 4.35 3.86 2bhwA1 LEU 213 HB2 0.02 0.10 0.12 -0.04 1.64 1.84 2bhwA1 LEU 213 HB3 -0.01 -0.05 0.03 -0.04 1.64 1.58 2bhwA1 LEU 213 HG 0.07 0.12 0.10 -0.04 1.64 1.89 2bhwA1 LEU 213 HD13 0.03 -0.03 -0.00 -0.04 0.93 0.89 2bhwA1 LEU 213 HD23 -0.09 -0.03 -0.02 -0.04 0.89 0.71 2bhwA1 ALA 214 H 0.01 0.24 -0.57 -0.55 8.40 7.54 2bhwA1 ALA 214 HA -0.00 0.01 0.44 -0.75 4.34 4.04 2bhwA1 ALA 214 HB3 0.02 0.03 0.10 -0.04 1.41 1.51 2bhwA1 ASP 215 H -0.02 0.38 -0.55 -0.55 8.40 7.66 2bhwA1 ASP 215 HA -0.01 0.08 0.52 -0.75 4.63 4.46 2bhwA1 ASP 215 HB2 0.01 0.10 -0.40 -0.04 2.71 2.38 2bhwA1 ASP 215 HB3 0.03 -0.09 0.13 -0.04 2.70 2.73 2bhwA1 PRO 216 HA -0.46 0.12 0.39 -0.51 4.44 3.97 2bhwA1 PRO 216 HB2 -0.06 -0.03 -0.06 -0.04 2.28 2.09 2bhwA1 PRO 216 HB3 -0.34 -0.02 0.06 -0.04 2.02 1.68 2bhwA1 PRO 216 HG2 -0.09 -0.02 0.04 -0.04 2.03 1.93 2bhwA1 PRO 216 HG3 -0.22 0.06 0.10 -0.04 2.03 1.92 2bhwA1 PRO 216 HD2 -0.05 -0.00 0.00 -0.04 3.68 3.59 2bhwA1 PRO 216 HD3 -0.08 0.34 -0.11 -0.04 3.65 3.76 2bhwA1 VAL 217 H 0.02 0.03 -0.51 -0.55 8.24 7.23 2bhwA1 VAL 217 HA 0.11 0.12 0.61 -0.75 4.13 4.22 2bhwA1 ASN 218 H 0.06 0.47 0.08 -0.55 8.53 8.59 2bhwA1 ASN 218 HA 0.06 0.17 0.95 -0.75 4.76 5.19 2bhwA1 ASN 218 HB2 0.03 0.05 0.06 -0.04 2.88 2.98 2bhwA1 ASN 218 HB3 0.02 -0.02 0.03 -0.04 2.79 2.79 2bhwA1 ASN 218 HD21 0.02 -0.03 -0.09 -0.04 7.03 6.89 2bhwA1 ASN 218 HD22 0.03 0.05 -0.03 -0.04 7.74 7.74 2bhwA1 ASN 219 H 0.10 0.65 0.02 -0.55 8.53 8.75 2bhwA1 ASN 219 HA 0.07 0.14 0.88 -0.75 4.76 5.10 2bhwA1 ASN 219 HB2 0.12 0.08 0.12 -0.04 2.88 3.15 2bhwA1 ASN 219 HB3 0.12 -0.10 -0.19 -0.04 2.79 2.59 2bhwA1 ASN 219 HD21 0.03 -0.08 -0.04 -0.04 7.03 6.90 2bhwA1 ASN 219 HD22 0.05 0.51 0.10 -0.04 7.74 8.36 2bhwA1 ASN 220 H 0.12 0.29 -0.08 -0.55 8.53 8.32 2bhwA1 ASN 220 HA 0.07 0.14 0.41 -0.75 4.76 4.62 2bhwA1 ASN 220 HB2 0.05 -0.16 0.16 -0.04 2.88 2.89 2bhwA1 ASN 220 HB3 0.19 0.28 -0.03 -0.04 2.79 3.18 2bhwA1 ASN 220 HD21 0.23 0.11 -0.12 -0.04 7.03 7.21 2bhwA1 ASN 220 HD22 0.24 0.48 -0.17 -0.04 7.74 8.25 2bhwA1 ALA 221 H -0.05 0.19 0.10 -0.55 8.40 8.09 2bhwA1 ALA 221 HA 0.18 0.12 0.39 -0.75 4.34 4.27 2bhwA1 ALA 221 HB3 -0.27 0.03 0.04 -0.04 1.41 1.17 2bhwA1 TRP 222 H 0.01 0.09 -0.25 -0.55 7.97 7.27 2bhwA1 TRP 222 HA 0.07 0.09 0.42 -0.75 4.62 4.44 2bhwA1 TRP 222 HB2 0.04 0.03 0.01 -0.04 3.23 3.27 2bhwA1 TRP 222 HB3 0.03 0.05 0.01 -0.04 3.23 3.27 2bhwA1 TRP 222 HD1 0.05 0.04 0.00 -0.04 7.22 7.27 2bhwA1 TRP 222 HE1 0.04 0.01 -0.00 -0.04 10.20 10.20 2bhwA1 TRP 222 HE3 0.04 -0.00 0.06 -0.04 7.59 7.65 2bhwA1 TRP 222 HZ2 0.03 -0.00 -0.01 -0.04 7.44 7.42 2bhwA1 TRP 222 HZ3 0.04 0.04 -0.00 -0.04 7.13 7.16 2bhwA1 TRP 222 HH2 0.03 0.01 -0.01 -0.04 7.19 7.17 2bhwA1 SER 223 H 0.15 0.26 -0.32 -0.55 8.46 8.00 2bhwA1 SER 223 HA 0.04 0.06 0.47 -0.75 4.49 4.31 2bhwA1 SER 223 HB2 -0.26 -0.01 0.07 -0.04 3.95 3.70 2bhwA1 SER 223 HB3 -0.03 0.07 0.16 -0.04 3.93 4.09 2bhwA1 TYR 224 H 0.19 0.42 -0.41 -0.55 8.29 7.94 2bhwA1 TYR 224 HA 0.05 0.12 0.74 -0.75 4.56 4.72 2bhwA1 TYR 224 HB2 0.04 0.11 0.05 -0.04 3.06 3.22 2bhwA1 TYR 224 HB3 0.11 0.00 0.11 -0.04 2.98 3.16 2bhwA1 TYR 224 HD2 0.02 0.02 0.00 -0.04 7.15 7.15 2bhwA1 TYR 224 HE2 0.02 0.01 -0.08 -0.04 6.85 6.75 2bhwA1 ALA 225 H 0.20 0.41 -0.34 -0.55 8.40 8.11 2bhwA1 ALA 225 HA 0.18 0.07 0.35 -0.75 4.34 4.18 2bhwA1 ALA 225 HB3 0.33 -0.02 0.11 -0.04 1.41 1.78 2bhwA1 THR 226 H 0.11 0.10 -0.25 -0.55 8.28 7.68 2bhwA1 THR 226 HA 0.09 0.14 0.61 -0.75 4.39 4.48 2bhwA1 THR 226 HB 0.04 -0.03 0.07 -0.04 4.32 4.35 2bhwA1 THR 226 HG23 0.06 -0.01 -0.02 -0.04 1.22 1.21 2bhwA1 ASN 227 H 0.09 0.14 -0.32 -0.55 8.53 7.90 2bhwA1 ASN 227 HA -0.09 0.01 0.63 -0.75 4.76 4.55 2bhwA1 ASN 227 HB2 0.03 0.22 0.10 -0.04 2.88 3.19 2bhwA1 ASN 227 HB3 -0.43 -0.04 0.11 -0.04 2.79 2.39 2bhwA1 ASN 227 HD21 0.02 -0.01 0.05 -0.04 7.03 7.06 2bhwA1 ASN 227 HD22 0.23 0.06 0.09 -0.04 7.74 8.08 2bhwA1 PHE 228 H -0.29 0.08 0.11 -0.55 8.34 7.69 2bhwA1 PHE 228 HA 0.01 -0.03 0.26 -0.75 4.62 4.11 2bhwA1 PHE 228 HB2 0.02 0.37 0.07 -0.04 3.15 3.57 2bhwA1 PHE 228 HB3 0.01 -0.08 0.18 -0.04 3.06 3.13 2bhwA1 PHE 228 HD2 0.01 0.08 -0.13 -0.04 7.28 7.20 2bhwA1 PHE 228 HE2 -0.03 -0.01 -0.01 -0.04 7.38 7.29 2bhwA1 PHE 228 HZ -0.05 0.16 -0.01 -0.04 7.32 7.38 2bhwA1 VAL 229 H 0.04 0.11 -0.15 -0.55 8.24 7.69 2bhwA1 VAL 229 HA 0.08 0.18 0.89 -0.75 4.13 4.53 2bhwA1 VAL 229 HB 0.04 -0.01 0.04 -0.04 2.12 2.15 2bhwA1 VAL 229 HG13 0.04 0.06 -0.07 -0.04 0.97 0.95 2bhwA1 VAL 229 HG23 0.08 0.00 -0.19 -0.04 0.95 0.80 2bhwA1 PRO 230 HA 0.03 0.07 0.41 -0.51 4.44 4.44 2bhwA1 PRO 230 HB2 0.02 -0.02 0.02 -0.04 2.28 2.26 2bhwA1 PRO 230 HB3 0.02 -0.01 0.12 -0.04 2.02 2.10 2bhwA1 PRO 230 HG2 0.03 -0.00 0.09 -0.04 2.03 2.10 2bhwA1 PRO 230 HG3 0.04 0.05 0.08 -0.04 2.03 2.16 2bhwA1 PRO 230 HD2 0.04 0.06 0.19 -0.04 3.68 3.93 2bhwA1 PRO 230 HD3 0.06 0.28 0.29 -0.04 3.65 4.25 2bhwA1 GLY 231 H 0.01 0.16 0.22 -0.55 8.43 8.29 2bhwA1 GLY 231 HA2 0.01 -0.05 0.30 -0.51 4.01 3.76 2bhwA1 GLY 231 HA3 0.01 0.14 0.80 -0.51 4.01 4.45 2bhwA1 LYS 232 H 0.00 0.08 0.04 -0.55 8.42 7.99 2bhwA1 LYS 232 HA -0.00 0.20 0.53 -0.75 4.32 4.29 2bhwA1 LYS 232 HB2 -0.00 -0.03 0.03 -0.04 1.87 1.83 2bhwA1 LYS 232 HB3 -0.00 0.02 0.09 -0.04 1.79 1.86 2bhwA1 LYS 232 HG2 -0.01 0.03 0.06 -0.04 1.46 1.50 2bhwA1 LYS 232 HG3 -0.01 0.01 0.04 -0.04 1.46 1.46 2bhwA1 LYS 232 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.64 2bhwA1 LYS 232 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 2bhwA1 LYS 232 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 2bhwA1 LYS 232 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96