============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 5 0.900 33.985 1.325 0.145 -99.200 -91.000 TYR 6 0.840 40.097 -3.367 -1.075 -99.200 -91.000 HIS 12 0.900 17.765 -1.493 8.786 -99.200 -91.000 TYR 19 0.840 1.510 -4.695 -2.136 -99.200 -91.000 HIS 28 0.900 12.616 -2.021 8.458 -99.200 -91.000 HIS 30 0.900 21.874 -7.153 8.684 -99.200 -91.000 PHE 34 1.000 32.141 -7.113 -1.116 -99.200 -91.000 PHE 39 1.000 21.697 -0.372 -1.928 -99.200 -91.000 TRP 40 1.040 23.589 4.281 -5.373 -99.200 -91.000 TRP6 40 1.020 22.053 4.414 -3.601 -99.200 -91.000 TYR 43 0.840 17.893 -3.023 -3.478 -99.200 -91.000 TRP 46 1.040 13.784 -2.231 -5.485 -99.200 -91.000 TRP6 46 1.020 12.523 -3.082 -3.711 -99.200 -91.000 TYR 55 0.840 16.292 3.674 6.612 -99.200 -91.000 PHE 58 1.000 16.465 2.186 -3.691 -99.200 -91.000 TYR 74 0.840 -14.732 -9.287 4.371 -99.200 -91.000 PHE 86 1.000 -11.795 -1.030 8.642 -99.200 -91.000 HIS 87 0.900 -6.832 -6.209 9.968 -99.200 -91.000 PHE 100 1.000 -7.021 4.124 -0.521 -99.200 -91.000 PHE 101 1.000 -10.645 9.930 -1.729 -99.200 -91.000 HIS 111 0.900 -26.899 -4.015 -3.712 -99.200 -91.000 PHE 122 1.000 -10.938 -13.413 -3.907 -99.200 -91.000 PHE 128 1.000 -8.381 -0.908 -3.847 -99.200 -91.000 HIS 134 0.900 -20.088 3.056 -8.382 -99.200 -91.000 TYR 138 0.840 -20.943 8.047 -4.914 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bw2A13 ALA 1 HA 0.05 -0.03 0.22 -0.75 4.34 3.83 2bw2A13 ALA 1 HB3 0.07 -0.03 0.05 -0.04 1.41 1.45 2bw2A13 GLU 2 H 0.06 0.29 0.19 -0.55 8.60 8.59 2bw2A13 GLU 2 HA 0.04 0.14 0.57 -0.75 4.29 4.29 2bw2A13 GLU 2 HB2 0.13 0.02 0.18 -0.04 2.09 2.38 2bw2A13 GLU 2 HB3 0.11 0.12 -0.11 -0.04 1.99 2.07 2bw2A13 GLU 2 HG2 0.12 0.01 -0.11 -0.04 2.34 2.33 2bw2A13 GLU 2 HG3 0.10 0.02 -0.26 -0.04 2.34 2.16 2bw2A13 VAL 3 H 0.00 0.23 0.20 -0.55 8.24 8.12 2bw2A13 VAL 3 HA 0.02 0.14 0.75 -0.75 4.13 4.29 2bw2A13 VAL 3 HB -0.02 -0.01 0.13 -0.04 2.12 2.17 2bw2A13 VAL 3 HG13 0.01 0.01 -0.16 -0.04 0.97 0.78 2bw2A13 VAL 3 HG23 -0.04 0.02 -0.17 -0.04 0.95 0.72 2bw2A13 GLU 4 H -0.02 0.14 0.12 -0.55 8.60 8.28 2bw2A13 GLU 4 HA 0.13 0.11 0.53 -0.75 4.29 4.31 2bw2A13 GLU 4 HB2 -0.14 0.00 0.16 -0.04 2.09 2.06 2bw2A13 GLU 4 HB3 -0.10 0.11 0.01 -0.04 1.99 1.96 2bw2A13 GLU 4 HG2 -0.03 0.04 0.01 -0.04 2.34 2.32 2bw2A13 GLU 4 HG3 0.06 -0.09 -0.07 -0.04 2.34 2.19 2bw2A13 HIS 5 H 0.36 0.71 0.39 -0.55 8.41 9.32 2bw2A13 HIS 5 HA 0.09 0.07 0.57 -0.75 4.63 4.60 2bw2A13 HIS 5 HB2 0.14 0.04 -0.03 -0.04 3.26 3.37 2bw2A13 HIS 5 HB3 0.16 -0.17 0.18 -0.04 3.20 3.32 2bw2A13 HIS 5 HD2 0.05 0.24 0.33 -0.04 6.97 7.55 2bw2A13 HIS 5 HE1 0.04 -0.01 0.04 -0.04 7.75 7.77 2bw2A13 TYR 6 H 0.49 0.05 0.17 -0.55 8.29 8.45 2bw2A13 TYR 6 HA -0.00 0.19 0.71 -0.75 4.56 4.71 2bw2A13 TYR 6 HB2 0.05 -0.03 0.09 -0.04 3.06 3.12 2bw2A13 TYR 6 HB3 0.01 0.02 0.05 -0.04 2.98 3.02 2bw2A13 TYR 6 HD2 -0.00 -0.06 0.05 -0.04 7.15 7.10 2bw2A13 TYR 6 HE2 -0.04 -0.01 -0.01 -0.04 6.85 6.76 2bw2A13 GLU 7 H 0.30 -0.05 0.12 -0.55 8.60 8.43 2bw2A13 GLU 7 HA 0.16 0.23 0.87 -0.75 4.29 4.80 2bw2A13 GLU 7 HB2 0.14 -0.05 0.20 -0.04 2.09 2.33 2bw2A13 GLU 7 HB3 0.08 0.08 0.07 -0.04 1.99 2.18 2bw2A13 GLU 7 HG2 0.09 0.07 -0.00 -0.04 2.34 2.46 2bw2A13 GLU 7 HG3 0.13 -0.11 0.01 -0.04 2.34 2.33 2bw2A13 PRO 8 HA -0.01 0.09 0.11 -0.51 4.44 4.12 2bw2A13 PRO 8 HB2 -0.34 -0.13 -0.54 -0.04 2.28 1.22 2bw2A13 PRO 8 HB3 -0.82 0.02 -0.35 -0.04 2.02 0.83 2bw2A13 PRO 8 HG2 -0.09 -0.01 -0.15 -0.04 2.03 1.75 2bw2A13 PRO 8 HG3 -0.12 0.07 -0.08 -0.04 2.03 1.86 2bw2A13 PRO 8 HD2 0.08 0.06 0.13 -0.04 3.68 3.91 2bw2A13 PRO 8 HD3 0.28 0.32 0.01 -0.04 3.65 4.22 2bw2A13 LEU 9 H -0.24 0.50 0.05 -0.55 8.37 8.13 2bw2A13 LEU 9 HA -0.18 0.14 0.48 -0.75 4.35 4.04 2bw2A13 LEU 9 HB2 -0.31 0.12 0.11 -0.04 1.64 1.51 2bw2A13 LEU 9 HB3 -0.30 -0.11 0.11 -0.04 1.64 1.30 2bw2A13 LEU 9 HG -0.27 -0.10 -0.05 -0.04 1.64 1.18 2bw2A13 LEU 9 HD13 -0.20 0.01 -0.16 -0.04 0.93 0.53 2bw2A13 LEU 9 HD23 -0.29 0.02 -0.03 -0.04 0.89 0.55 2bw2A13 GLN 10 H -0.12 0.23 0.18 -0.55 8.47 8.21 2bw2A13 GLN 10 HA -0.10 0.09 0.61 -0.75 4.36 4.20 2bw2A13 GLN 10 HB2 -0.08 -0.01 0.19 -0.04 2.15 2.22 2bw2A13 GLN 10 HB3 -0.07 0.03 -0.03 -0.04 2.02 1.91 2bw2A13 GLN 10 HG2 -0.09 -0.01 -0.10 -0.04 2.40 2.15 2bw2A13 GLN 10 HG3 -0.08 0.03 -0.06 -0.04 2.39 2.24 2bw2A13 GLN 10 HE21 -0.23 -0.01 -0.07 -0.04 6.97 6.62 2bw2A13 GLN 10 HE22 -0.15 0.00 -0.03 -0.04 7.69 7.47 2bw2A13 VAL 11 H -0.13 0.75 0.40 -0.55 8.24 8.72 2bw2A13 VAL 11 HA -0.15 0.20 0.84 -0.75 4.13 4.27 2bw2A13 VAL 11 HB -0.27 -0.08 0.15 -0.04 2.12 1.88 2bw2A13 VAL 11 HG13 -0.60 -0.01 -0.20 -0.04 0.97 0.11 2bw2A13 VAL 11 HG23 -0.63 0.07 -0.08 -0.04 0.95 0.26 2bw2A13 HIS 12 H 0.08 0.72 0.38 -0.55 8.41 9.05 2bw2A13 HIS 12 HA 0.06 0.29 1.21 -0.75 4.63 5.44 2bw2A13 HIS 12 HB2 0.09 0.00 0.10 -0.04 3.26 3.42 2bw2A13 HIS 12 HB3 0.24 -0.07 0.28 -0.04 3.20 3.60 2bw2A13 HIS 12 HD2 0.34 -0.06 -0.41 -0.04 6.97 6.79 2bw2A13 HIS 12 HE1 0.15 -0.01 -0.10 -0.04 7.75 7.75 2bw2A13 VAL 13 H -0.14 0.61 0.30 -0.55 8.24 8.46 2bw2A13 VAL 13 HA -0.23 0.45 1.13 -0.75 4.13 4.72 2bw2A13 VAL 13 HB -0.32 0.04 -0.04 -0.04 2.12 1.75 2bw2A13 VAL 13 HG13 -0.09 -0.00 -0.16 -0.04 0.97 0.68 2bw2A13 VAL 13 HG23 -0.20 -0.01 -0.03 -0.04 0.95 0.66 2bw2A13 GLN 14 H -0.31 0.64 0.45 -0.55 8.47 8.71 2bw2A13 GLN 14 HA -0.32 0.39 1.24 -0.75 4.36 4.91 2bw2A13 GLN 14 HB2 -0.02 -0.00 0.05 -0.04 2.15 2.14 2bw2A13 GLN 14 HB3 -0.12 -0.09 0.25 -0.04 2.02 2.02 2bw2A13 GLN 14 HG2 -0.08 0.00 -0.22 -0.04 2.40 2.06 2bw2A13 GLN 14 HG3 -0.56 0.04 -0.02 -0.04 2.39 1.81 2bw2A13 GLN 14 HE21 0.05 -0.02 -0.10 -0.04 6.97 6.85 2bw2A13 GLN 14 HE22 0.10 0.00 -0.07 -0.04 7.69 7.68 2bw2A13 LEU 15 H -0.09 0.67 0.26 -0.55 8.37 8.65 2bw2A13 LEU 15 HA 0.02 0.30 1.09 -0.75 4.35 5.02 2bw2A13 LEU 15 HB2 0.10 -0.10 0.17 -0.04 1.64 1.76 2bw2A13 LEU 15 HB3 0.45 0.05 -0.02 -0.04 1.64 2.08 2bw2A13 LEU 15 HG -0.26 0.01 -0.06 -0.04 1.64 1.29 2bw2A13 LEU 15 HD13 -0.80 -0.01 -0.22 -0.04 0.93 -0.15 2bw2A13 LEU 15 HD23 -0.07 0.01 -0.12 -0.04 0.89 0.66 2bw2A13 GLU 16 H 0.28 0.71 0.54 -0.55 8.60 9.58 2bw2A13 GLU 16 HA 0.11 0.32 1.06 -0.75 4.29 5.03 2bw2A13 GLU 16 HB2 0.12 -0.09 0.11 -0.04 2.09 2.19 2bw2A13 GLU 16 HB3 0.06 -0.02 -0.03 -0.04 1.99 1.96 2bw2A13 GLU 16 HG2 0.07 0.01 -0.14 -0.04 2.34 2.24 2bw2A13 GLU 16 HG3 0.08 0.11 -0.14 -0.04 2.34 2.35 2bw2A13 LYS 17 H 0.01 0.33 0.20 -0.55 8.42 8.41 2bw2A13 LYS 17 HA -0.20 0.61 1.14 -0.75 4.32 5.11 2bw2A13 LYS 17 HB2 -0.09 -0.27 0.29 -0.04 1.87 1.76 2bw2A13 LYS 17 HB3 -0.49 0.00 0.06 -0.04 1.79 1.32 2bw2A13 LYS 17 HG2 0.09 0.06 -0.29 -0.04 1.46 1.28 2bw2A13 LYS 17 HG3 0.07 -0.08 -0.03 -0.04 1.46 1.39 2bw2A13 LYS 17 HD2 -0.16 -0.05 -0.02 -0.04 1.69 1.42 2bw2A13 LYS 17 HD3 -0.20 0.22 0.14 -0.04 1.68 1.81 2bw2A13 LYS 17 HE2 -0.28 -0.00 -0.05 -0.04 2.99 2.62 2bw2A13 LYS 17 HE3 0.25 -0.01 -0.12 -0.04 2.99 3.07 2bw2A13 VAL 18 H -0.28 0.38 0.13 -0.55 8.24 7.91 2bw2A13 VAL 18 HA -0.16 0.14 0.69 -0.75 4.13 4.03 2bw2A13 VAL 18 HB -0.09 -0.05 0.06 -0.04 2.12 2.00 2bw2A13 VAL 18 HG13 -0.00 0.03 -0.08 -0.04 0.97 0.89 2bw2A13 VAL 18 HG23 -0.03 0.01 -0.16 -0.04 0.95 0.73 2bw2A13 TYR 19 H 0.00 0.40 0.38 -0.55 8.29 8.53 2bw2A13 TYR 19 HA -0.04 0.36 1.12 -0.75 4.56 5.25 2bw2A13 TYR 19 HB2 -0.05 0.13 0.15 -0.04 3.06 3.25 2bw2A13 TYR 19 HB3 -0.09 -0.25 0.25 -0.04 2.98 2.85 2bw2A13 TYR 19 HD2 -0.03 0.22 -0.36 -0.04 7.15 6.94 2bw2A13 TYR 19 HE2 -0.02 -0.07 -0.10 -0.04 6.85 6.62 2bw2A13 LEU 20 H 0.06 0.33 0.26 -0.55 8.37 8.47 2bw2A13 LEU 20 HA 0.10 0.17 0.39 -0.75 4.35 4.27 2bw2A13 LEU 20 HB2 -0.14 -0.10 0.05 -0.04 1.64 1.41 2bw2A13 LEU 20 HB3 0.16 0.05 0.02 -0.04 1.64 1.84 2bw2A13 LEU 20 HG 0.07 0.08 0.03 -0.04 1.64 1.78 2bw2A13 LEU 20 HD13 0.04 -0.02 0.09 -0.04 0.93 1.00 2bw2A13 LEU 20 HD23 0.11 0.00 -0.02 -0.04 0.89 0.94 2bw2A13 ASP 21 H -0.17 -0.06 -0.17 -0.55 8.40 7.45 2bw2A13 ASP 21 HA -0.95 0.17 0.14 -0.75 4.63 3.24 2bw2A13 ASP 21 HB2 -0.36 0.13 0.10 -0.04 2.71 2.55 2bw2A13 ASP 21 HB3 -0.85 -0.05 0.06 -0.04 2.70 1.81 2bw2A13 GLY 22 H 0.13 0.24 -0.40 -0.55 8.43 7.85 2bw2A13 GLY 22 HA2 0.06 0.20 0.84 -0.51 4.01 4.60 2bw2A13 GLY 22 HA3 0.00 0.08 0.24 -0.51 4.01 3.82 2bw2A13 ASP 23 H 0.06 -0.13 -0.16 -0.55 8.40 7.62 2bw2A13 ASP 23 HA 0.05 0.38 0.98 -0.75 4.63 5.29 2bw2A13 ASP 23 HB2 0.01 0.09 -0.05 -0.04 2.71 2.73 2bw2A13 ASP 23 HB3 -0.02 -0.18 0.03 -0.04 2.70 2.48 2bw2A13 VAL 24 H 0.12 0.27 0.11 -0.55 8.24 8.19 2bw2A13 VAL 24 HA 0.23 0.27 0.72 -0.75 4.13 4.60 2bw2A13 VAL 24 HB 0.05 0.05 -0.05 -0.04 2.12 2.13 2bw2A13 VAL 24 HG13 0.05 0.00 -0.08 -0.04 0.97 0.91 2bw2A13 VAL 24 HG23 0.03 0.02 -0.20 -0.04 0.95 0.75 2bw2A13 SER 25 H 0.26 0.27 0.24 -0.55 8.46 8.68 2bw2A13 SER 25 HA 0.13 0.12 0.85 -0.75 4.49 4.83 2bw2A13 SER 25 HB2 0.25 -0.07 0.11 -0.04 3.95 4.19 2bw2A13 SER 25 HB3 0.18 0.01 0.15 -0.04 3.93 4.23 2bw2A13 ILE 26 H 0.11 0.18 0.22 -0.55 8.25 8.20 2bw2A13 ILE 26 HA 0.11 0.37 1.03 -0.75 4.18 4.93 2bw2A13 ILE 26 HB 0.14 -0.03 0.17 -0.04 1.89 2.13 2bw2A13 ILE 26 HG12 0.09 0.08 -0.15 -0.04 1.49 1.48 2bw2A13 ILE 26 HG13 0.10 0.01 -0.03 -0.04 1.21 1.25 2bw2A13 ILE 26 HG23 0.22 -0.00 -0.16 -0.04 0.93 0.95 2bw2A13 ILE 26 HD13 0.08 0.01 -0.17 -0.04 0.88 0.76 2bw2A13 GLU 27 H 0.09 0.78 0.37 -0.55 8.60 9.29 2bw2A13 GLU 27 HA 0.14 0.19 1.00 -0.75 4.29 4.87 2bw2A13 GLU 27 HB2 0.10 0.00 -0.04 -0.04 2.09 2.11 2bw2A13 GLU 27 HB3 0.09 -0.00 0.12 -0.04 1.99 2.15 2bw2A13 GLU 27 HG2 0.05 -0.01 -0.08 -0.04 2.34 2.27 2bw2A13 GLU 27 HG3 0.02 0.00 -0.29 -0.04 2.34 2.03 2bw2A13 HIS 28 H 0.15 0.20 0.13 -0.55 8.41 8.34 2bw2A13 HIS 28 HA -0.04 0.40 1.16 -0.75 4.63 5.40 2bw2A13 HIS 28 HB2 0.04 -0.04 0.15 -0.04 3.26 3.38 2bw2A13 HIS 28 HB3 -0.02 0.02 -0.02 -0.04 3.20 3.13 2bw2A13 HIS 28 HD2 0.09 -0.06 -0.52 -0.04 6.97 6.43 2bw2A13 HIS 28 HE1 0.16 -0.01 -0.07 -0.04 7.75 7.78 2bw2A13 LYS 29 H -0.18 0.74 0.35 -0.55 8.42 8.78 2bw2A13 LYS 29 HA -0.17 0.20 1.03 -0.75 4.32 4.62 2bw2A13 LYS 29 HB2 -0.12 -0.02 0.03 -0.04 1.87 1.72 2bw2A13 LYS 29 HB3 -0.12 0.04 -0.04 -0.04 1.79 1.63 2bw2A13 LYS 29 HG2 -0.06 0.05 -0.11 -0.04 1.46 1.30 2bw2A13 LYS 29 HG3 -0.05 -0.03 -0.14 -0.04 1.46 1.20 2bw2A13 LYS 29 HD2 -0.07 0.04 -0.03 -0.04 1.69 1.59 2bw2A13 LYS 29 HD3 -0.02 -0.00 -0.05 -0.04 1.68 1.57 2bw2A13 LYS 29 HE2 -0.00 -0.00 -0.08 -0.04 2.99 2.86 2bw2A13 LYS 29 HE3 -0.05 -0.02 -0.12 -0.04 2.99 2.77 2bw2A13 HIS 30 H -0.30 0.23 0.19 -0.55 8.41 7.99 2bw2A13 HIS 30 HA -0.12 0.41 1.03 -0.75 4.63 5.20 2bw2A13 HIS 30 HB2 -0.03 0.00 -0.02 -0.04 3.26 3.17 2bw2A13 HIS 30 HB3 -0.06 0.03 -0.02 -0.04 3.20 3.11 2bw2A13 HIS 30 HD2 -0.04 -0.04 -0.11 -0.04 6.97 6.73 2bw2A13 HIS 30 HE1 -0.00 0.01 0.01 -0.04 7.75 7.72 2bw2A13 GLU 31 H -0.01 0.76 0.33 -0.55 8.60 9.13 2bw2A13 GLU 31 HA -0.00 0.20 0.90 -0.75 4.29 4.63 2bw2A13 GLU 31 HB2 -0.01 0.01 -0.01 -0.04 2.09 2.04 2bw2A13 GLU 31 HB3 -0.01 0.04 -0.05 -0.04 1.99 1.93 2bw2A13 GLU 31 HG2 0.04 0.05 0.04 -0.04 2.34 2.43 2bw2A13 GLU 31 HG3 0.08 -0.05 -0.07 -0.04 2.34 2.26 2bw2A13 LYS 32 H -0.07 0.22 0.06 -0.55 8.42 8.07 2bw2A13 LYS 32 HA -0.16 0.51 0.80 -0.75 4.32 4.72 2bw2A13 LYS 32 HB2 -0.14 0.01 0.10 -0.04 1.87 1.79 2bw2A13 LYS 32 HB3 -0.20 -0.03 -0.26 -0.04 1.79 1.27 2bw2A13 LYS 32 HG2 -0.09 0.01 -0.33 -0.04 1.46 1.01 2bw2A13 LYS 32 HG3 -0.02 -0.02 -0.22 -0.04 1.46 1.16 2bw2A13 LYS 32 HD2 -0.06 0.06 -0.16 -0.04 1.69 1.48 2bw2A13 LYS 32 HD3 -0.05 0.01 -0.10 -0.04 1.68 1.51 2bw2A13 LYS 32 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 2bw2A13 LYS 32 HE3 -0.08 -0.02 -0.06 -0.04 2.99 2.79 2bw2A13 VAL 33 H -0.24 0.73 0.21 -0.55 8.24 8.39 2bw2A13 VAL 33 HA -0.33 0.24 0.90 -0.75 4.13 4.19 2bw2A13 VAL 33 HB -0.03 0.07 -0.11 -0.04 2.12 2.00 2bw2A13 VAL 33 HG13 -0.27 0.04 -0.03 -0.04 0.97 0.67 2bw2A13 VAL 33 HG23 -0.03 -0.07 -0.14 -0.04 0.95 0.67 2bw2A13 PHE 34 H -0.17 0.20 0.15 -0.55 8.34 7.97 2bw2A13 PHE 34 HA -0.05 0.12 0.47 -0.75 4.62 4.41 2bw2A13 PHE 34 HB2 -0.03 -0.04 0.09 -0.04 3.15 3.14 2bw2A13 PHE 34 HB3 -0.03 0.11 0.09 -0.04 3.06 3.19 2bw2A13 PHE 34 HD2 -0.02 -0.02 -0.15 -0.04 7.28 7.05 2bw2A13 PHE 34 HE2 -0.01 0.05 -0.05 -0.04 7.38 7.34 2bw2A13 PHE 34 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 2bw2A13 SER 35 H 0.05 0.12 -0.11 -0.55 8.46 7.97 2bw2A13 SER 35 HA 0.10 0.29 0.79 -0.75 4.49 4.92 2bw2A13 SER 35 HB2 0.11 0.12 -0.29 -0.04 3.95 3.85 2bw2A13 SER 35 HB3 0.07 -0.06 0.02 -0.04 3.93 3.92 2bw2A13 MET 36 H -0.02 0.33 0.07 -0.55 8.47 8.30 2bw2A13 MET 36 HA -0.41 0.09 0.34 -0.75 4.52 3.79 2bw2A13 MET 36 HB2 0.06 0.03 0.08 -0.04 2.15 2.27 2bw2A13 MET 36 HB3 -0.19 0.06 -0.01 -0.04 2.03 1.85 2bw2A13 MET 36 HG2 -0.27 -0.03 -0.01 -0.04 2.63 2.27 2bw2A13 MET 36 HG3 -0.05 0.07 0.01 -0.04 2.56 2.55 2bw2A13 MET 36 HE3 -1.34 -0.01 -0.04 -0.04 2.10 0.67 2bw2A13 ASP 37 H 0.06 0.07 -0.37 -0.55 8.40 7.62 2bw2A13 ASP 37 HA 0.35 0.13 0.26 -0.75 4.63 4.61 2bw2A13 ASP 37 HB2 0.15 0.05 0.01 -0.04 2.71 2.88 2bw2A13 ASP 37 HB3 0.10 -0.05 -0.04 -0.04 2.70 2.67 2bw2A13 ASP 38 H 0.04 0.17 -0.36 -0.55 8.40 7.70 2bw2A13 ASP 38 HA 0.06 0.11 0.37 -0.75 4.63 4.42 2bw2A13 ASP 38 HB2 0.05 -0.02 0.06 -0.04 2.71 2.76 2bw2A13 ASP 38 HB3 0.04 0.08 0.10 -0.04 2.70 2.87 2bw2A13 PHE 39 H -0.00 0.30 -0.21 -0.55 8.34 7.87 2bw2A13 PHE 39 HA -0.10 0.04 0.36 -0.75 4.62 4.18 2bw2A13 PHE 39 HB2 -0.33 -0.05 0.04 -0.04 3.15 2.77 2bw2A13 PHE 39 HB3 -0.76 0.18 0.17 -0.04 3.06 2.61 2bw2A13 PHE 39 HD2 -0.91 0.02 -0.17 -0.04 7.28 6.18 2bw2A13 PHE 39 HE2 -0.25 0.01 -0.11 -0.04 7.38 6.99 2bw2A13 PHE 39 HZ -0.47 0.00 -0.12 -0.04 7.32 6.69 2bw2A13 TRP 40 H -0.12 0.61 -0.16 -0.55 7.97 7.76 2bw2A13 TRP 40 HA 0.17 0.05 0.33 -0.75 4.62 4.42 2bw2A13 TRP 40 HB2 0.12 0.10 0.07 -0.04 3.23 3.48 2bw2A13 TRP 40 HB3 0.15 0.02 -0.01 -0.04 3.23 3.35 2bw2A13 TRP 40 HD1 0.11 -0.06 -0.19 -0.04 7.22 7.03 2bw2A13 TRP 40 HE1 0.07 -0.06 -0.14 -0.04 10.20 10.03 2bw2A13 TRP 40 HE3 0.52 0.03 -0.11 -0.04 7.59 7.98 2bw2A13 TRP 40 HZ2 0.00 -0.02 -0.08 -0.04 7.44 7.31 2bw2A13 TRP 40 HZ3 0.36 0.01 -0.12 -0.04 7.13 7.33 2bw2A13 TRP 40 HH2 -0.00 -0.02 -0.08 -0.04 7.19 7.05 2bw2A13 ALA 41 H 0.18 0.32 -0.33 -0.55 8.40 8.03 2bw2A13 ALA 41 HA 0.12 0.06 0.45 -0.75 4.34 4.21 2bw2A13 ALA 41 HB3 0.07 0.02 0.10 -0.04 1.41 1.56 2bw2A13 ALA 42 H -0.03 0.39 -0.31 -0.55 8.40 7.90 2bw2A13 ALA 42 HA -0.14 0.04 0.45 -0.75 4.34 3.94 2bw2A13 ALA 42 HB3 -0.24 0.02 0.10 -0.04 1.41 1.25 2bw2A13 TYR 43 H -0.14 0.52 -0.16 -0.55 8.29 7.96 2bw2A13 TYR 43 HA -0.15 0.13 0.71 -0.75 4.56 4.50 2bw2A13 TYR 43 HB2 -1.18 0.09 0.02 -0.04 3.06 1.94 2bw2A13 TYR 43 HB3 -2.09 -0.06 0.09 -0.04 2.98 0.88 2bw2A13 TYR 43 HD2 -2.09 0.10 -0.03 -0.04 7.15 5.09 2bw2A13 TYR 43 HE2 -0.89 -0.03 -0.08 -0.04 6.85 5.81 2bw2A13 ALA 44 H 0.04 0.23 -0.53 -0.55 8.40 7.59 2bw2A13 ALA 44 HA 0.21 0.04 0.35 -0.75 4.34 4.18 2bw2A13 ALA 44 HB3 0.10 0.02 0.10 -0.04 1.41 1.59 2bw2A13 GLY 45 H 0.11 0.08 -0.51 -0.55 8.43 7.56 2bw2A13 GLY 45 HA2 -0.02 -0.05 0.23 -0.51 4.01 3.66 2bw2A13 GLY 45 HA3 0.04 0.10 0.62 -0.51 4.01 4.26 2bw2A13 TRP 46 H 0.42 0.35 -0.20 -0.55 7.97 7.99 2bw2A13 TRP 46 HA 0.05 0.09 0.80 -0.75 4.62 4.82 2bw2A13 TRP 46 HB2 -0.23 0.15 -0.01 -0.04 3.23 3.09 2bw2A13 TRP 46 HB3 0.25 -0.09 -0.11 -0.04 3.23 3.24 2bw2A13 TRP 46 HD1 -0.26 -0.07 0.01 -0.04 7.22 6.86 2bw2A13 TRP 46 HE1 -0.40 0.03 -0.04 -0.04 10.20 9.75 2bw2A13 TRP 46 HE3 0.12 -0.10 -0.55 -0.04 7.59 7.03 2bw2A13 TRP 46 HZ2 -0.06 -0.01 -0.06 -0.04 7.44 7.27 2bw2A13 TRP 46 HZ3 0.04 0.05 -0.01 -0.04 7.13 7.17 2bw2A13 TRP 46 HH2 0.03 -0.02 -0.07 -0.04 7.19 7.08 2bw2A13 THR 47 H 0.35 0.79 0.38 -0.55 8.28 9.26 2bw2A13 THR 47 HA 0.21 0.15 0.74 -0.75 4.39 4.74 2bw2A13 THR 47 HB 0.15 -0.09 0.24 -0.04 4.32 4.58 2bw2A13 THR 47 HG23 0.06 0.01 -0.14 -0.04 1.22 1.11 2bw2A13 LEU 48 H 0.14 0.23 0.12 -0.55 8.37 8.31 2bw2A13 LEU 48 HA -0.71 0.09 0.74 -0.75 4.35 3.73 2bw2A13 LEU 48 HB2 -0.17 0.05 0.06 -0.04 1.64 1.54 2bw2A13 LEU 48 HB3 -0.15 0.00 0.15 -0.04 1.64 1.60 2bw2A13 LEU 48 HG -0.40 -0.03 -0.08 -0.04 1.64 1.09 2bw2A13 LEU 48 HD13 -0.22 -0.01 -0.36 -0.04 0.93 0.30 2bw2A13 LEU 48 HD23 -0.76 0.02 -0.10 -0.04 0.89 0.01 2bw2A13 VAL 49 H -0.20 0.64 0.46 -0.55 8.24 8.59 2bw2A13 VAL 49 HA -0.04 0.13 0.75 -0.75 4.13 4.22 2bw2A13 VAL 49 HB -0.03 0.01 0.08 -0.04 2.12 2.13 2bw2A13 VAL 49 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.83 2bw2A13 VAL 49 HG23 0.03 0.03 -0.08 -0.04 0.95 0.88 2bw2A13 GLU 50 H -0.15 0.43 0.34 -0.55 8.60 8.68 2bw2A13 GLU 50 HA -0.07 0.13 0.49 -0.75 4.29 4.09 2bw2A13 GLU 50 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 2bw2A13 GLU 50 HB3 -0.00 0.13 -0.11 -0.04 1.99 1.96 2bw2A13 GLU 50 HG2 0.02 -0.05 -0.08 -0.04 2.34 2.20 2bw2A13 GLU 50 HG3 0.05 -0.07 -0.25 -0.04 2.34 2.03 2bw2A13 GLN 51 H -0.04 0.31 0.22 -0.55 8.47 8.42 2bw2A13 GLN 51 HA -0.04 0.14 0.67 -0.75 4.36 4.37 2bw2A13 GLN 51 HB2 0.10 0.04 0.13 -0.04 2.15 2.38 2bw2A13 GLN 51 HB3 0.01 0.02 0.06 -0.04 2.02 2.06 2bw2A13 GLN 51 HG2 -0.09 -0.01 -0.05 -0.04 2.40 2.20 2bw2A13 GLN 51 HG3 0.01 0.01 -0.10 -0.04 2.39 2.26 2bw2A13 GLN 51 HE21 0.31 -0.02 -0.08 -0.04 6.97 7.14 2bw2A13 GLN 51 HE22 0.14 -0.01 -0.13 -0.04 7.69 7.65 2bw2A13 LYS 52 H 0.08 0.90 0.43 -0.55 8.42 9.28 2bw2A13 LYS 52 HA 0.04 0.13 0.51 -0.75 4.32 4.25 2bw2A13 LYS 52 HB2 0.05 -0.01 0.08 -0.04 1.87 1.95 2bw2A13 LYS 52 HB3 0.05 0.09 0.10 -0.04 1.79 1.99 2bw2A13 LYS 52 HG2 0.27 -0.04 -0.22 -0.04 1.46 1.43 2bw2A13 LYS 52 HG3 0.25 -0.03 -0.08 -0.04 1.46 1.57 2bw2A13 LYS 52 HD2 -0.02 0.02 -0.07 -0.04 1.69 1.57 2bw2A13 LYS 52 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 2bw2A13 LYS 52 HE2 -0.46 -0.01 -0.12 -0.04 2.99 2.37 2bw2A13 LYS 52 HE3 -0.22 0.01 -0.07 -0.04 2.99 2.67 2bw2A13 LYS 53 H 0.03 0.17 0.12 -0.55 8.42 8.19 2bw2A13 LYS 53 HA 0.01 0.02 0.41 -0.75 4.32 4.01 2bw2A13 LYS 53 HB2 0.01 0.00 0.17 -0.04 1.87 2.02 2bw2A13 LYS 53 HB3 0.01 0.03 0.23 -0.04 1.79 2.02 2bw2A13 LYS 53 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 2bw2A13 LYS 53 HG3 0.01 0.01 0.04 -0.04 1.46 1.48 2bw2A13 LYS 53 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.60 2bw2A13 LYS 53 HD3 -0.01 0.07 -0.33 -0.04 1.68 1.36 2bw2A13 LYS 53 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2bw2A13 LYS 53 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.94 2bw2A13 GLY 54 H -0.01 0.20 0.36 -0.55 8.43 8.43 2bw2A13 GLY 54 HA2 0.01 0.20 0.91 -0.51 4.01 4.62 2bw2A13 GLY 54 HA3 -0.03 0.13 0.44 -0.51 4.01 4.05 2bw2A13 TYR 55 H 0.11 0.52 -0.04 -0.55 8.29 8.33 2bw2A13 TYR 55 HA 0.03 0.14 1.12 -0.75 4.56 5.09 2bw2A13 TYR 55 HB2 -0.05 0.04 -0.11 -0.04 3.06 2.89 2bw2A13 TYR 55 HB3 -0.04 -0.06 -0.08 -0.04 2.98 2.76 2bw2A13 TYR 55 HD2 0.01 -0.06 -0.15 -0.04 7.15 6.92 2bw2A13 TYR 55 HE2 0.01 -0.02 -0.17 -0.04 6.85 6.63 2bw2A13 VAL 56 H -0.35 0.73 0.31 -0.55 8.24 8.38 2bw2A13 VAL 56 HA -0.23 0.13 1.16 -0.75 4.13 4.43 2bw2A13 VAL 56 HB -0.03 -0.04 0.01 -0.04 2.12 2.02 2bw2A13 VAL 56 HG13 0.13 0.01 -0.13 -0.04 0.97 0.95 2bw2A13 VAL 56 HG23 -0.06 -0.02 -0.17 -0.04 0.95 0.66 2bw2A13 LEU 57 H -0.30 0.81 0.41 -0.55 8.37 8.74 2bw2A13 LEU 57 HA -0.27 0.17 1.25 -0.75 4.35 4.74 2bw2A13 LEU 57 HB2 -0.16 0.01 0.01 -0.04 1.64 1.46 2bw2A13 LEU 57 HB3 -0.12 0.01 0.20 -0.04 1.64 1.70 2bw2A13 LEU 57 HG -0.03 -0.14 -0.05 -0.04 1.64 1.38 2bw2A13 LEU 57 HD13 0.01 0.04 -0.08 -0.04 0.93 0.86 2bw2A13 LEU 57 HD23 0.08 0.00 -0.06 -0.04 0.89 0.86 2bw2A13 PHE 58 H -0.03 0.53 0.35 -0.55 8.34 8.64 2bw2A13 PHE 58 HA 0.07 0.31 1.02 -0.75 4.62 5.27 2bw2A13 PHE 58 HB2 -0.46 -0.04 0.03 -0.04 3.15 2.64 2bw2A13 PHE 58 HB3 0.08 -0.00 -0.11 -0.04 3.06 2.98 2bw2A13 PHE 58 HD2 -0.06 -0.05 -0.46 -0.04 7.28 6.67 2bw2A13 PHE 58 HE2 0.28 0.04 -0.18 -0.04 7.38 7.48 2bw2A13 PHE 58 HZ 0.55 -0.03 -0.14 -0.04 7.32 7.66 2bw2A13 ARG 59 H 0.43 0.66 0.36 -0.55 8.46 9.36 2bw2A13 ARG 59 HA 0.41 0.21 1.17 -0.75 4.34 5.37 2bw2A13 ARG 59 HB2 0.09 -0.03 -0.07 -0.04 1.90 1.85 2bw2A13 ARG 59 HB3 0.13 0.01 -0.05 -0.04 1.80 1.84 2bw2A13 ARG 59 HG2 0.13 0.12 0.09 -0.04 1.67 1.97 2bw2A13 ARG 59 HG3 0.12 -0.07 0.05 -0.04 1.67 1.73 2bw2A13 ARG 59 HD2 0.05 0.03 -0.05 -0.04 3.22 3.20 2bw2A13 ARG 59 HD3 0.04 -0.03 -0.08 -0.04 3.22 3.10 2bw2A13 LYS 60 H 0.11 0.92 0.41 -0.55 8.42 9.31 2bw2A13 LYS 60 HA -0.25 0.17 1.06 -0.75 4.32 4.55 2bw2A13 LYS 60 HB2 -2.10 -0.01 0.00 -0.04 1.87 -0.27 2bw2A13 LYS 60 HB3 -1.13 0.01 0.18 -0.04 1.79 0.81 2bw2A13 LYS 60 HG2 -0.91 -0.05 -0.05 -0.04 1.46 0.41 2bw2A13 LYS 60 HG3 -0.50 0.03 -0.22 -0.04 1.46 0.73 2bw2A13 LYS 60 HD2 -0.47 -0.02 -0.02 -0.04 1.69 1.14 2bw2A13 LYS 60 HD3 -0.51 0.10 0.10 -0.04 1.68 1.34 2bw2A13 LYS 60 HE2 -1.95 -0.04 -0.19 -0.04 2.99 0.77 2bw2A13 LYS 60 HE3 -1.50 -0.05 -0.08 -0.04 2.99 1.32 2bw2A13 GLN 61 H -0.18 0.29 0.23 -0.55 8.47 8.27 2bw2A13 GLN 61 HA -0.24 0.13 1.20 -0.75 4.36 4.69 2bw2A13 GLN 61 HB2 -0.09 0.16 0.13 -0.04 2.15 2.30 2bw2A13 GLN 61 HB3 -0.10 -0.12 -0.04 -0.04 2.02 1.72 2bw2A13 GLN 61 HG2 -0.06 -0.03 0.07 -0.04 2.40 2.34 2bw2A13 GLN 61 HG3 -0.06 0.02 -0.06 -0.04 2.39 2.26 2bw2A13 GLN 61 HE21 0.00 -0.03 -0.10 -0.04 6.97 6.80 2bw2A13 GLN 61 HE22 0.01 0.02 -0.05 -0.04 7.69 7.63 2bw2A13 MET 62 H -0.13 0.49 0.33 -0.55 8.47 8.61 2bw2A13 MET 62 HA -0.07 0.19 0.85 -0.75 4.52 4.75 2bw2A13 MET 62 HB2 0.03 -0.04 -0.16 -0.04 2.15 1.94 2bw2A13 MET 62 HB3 -0.02 0.00 -0.02 -0.04 2.03 1.95 2bw2A13 MET 62 HG2 -0.13 -0.01 -0.20 -0.04 2.63 2.25 2bw2A13 MET 62 HG3 0.00 -0.00 -0.13 -0.04 2.56 2.39 2bw2A13 MET 62 HE3 -0.20 0.01 -0.14 -0.04 2.10 1.73 2bw2A13 ASP 63 H -0.01 0.20 0.06 -0.55 8.40 8.10 2bw2A13 ASP 63 HA 0.02 0.21 1.14 -0.75 4.63 5.25 2bw2A13 ASP 63 HB2 0.02 -0.02 0.13 -0.04 2.71 2.80 2bw2A13 ASP 63 HB3 0.01 0.06 0.10 -0.04 2.70 2.82 2bw2A13 ASP 64 H 0.06 0.62 -0.09 -0.55 8.40 8.44 2bw2A13 ASP 64 HA 0.02 -0.02 0.39 -0.75 4.63 4.26 2bw2A13 ASP 64 HB2 0.03 0.14 -0.11 -0.04 2.71 2.74 2bw2A13 ASP 64 HB3 0.10 0.01 -0.15 -0.04 2.70 2.62 2bw2A13 ILE 65 H -0.05 0.14 0.14 -0.55 8.25 7.93 2bw2A13 ILE 65 HA -0.07 0.04 1.03 -0.75 4.18 4.43 2bw2A13 ILE 65 HB -0.29 -0.03 0.10 -0.04 1.89 1.64 2bw2A13 ILE 65 HG12 -0.11 -0.16 -0.00 -0.04 1.49 1.18 2bw2A13 ILE 65 HG13 -0.18 0.20 -0.29 -0.04 1.21 0.89 2bw2A13 ILE 65 HG23 -0.32 -0.02 -0.08 -0.04 0.93 0.47 2bw2A13 ILE 65 HD13 -0.14 0.07 -0.30 -0.04 0.88 0.48 2bw2A13 SER 66 H -0.39 0.03 0.10 -0.55 8.46 7.66 2bw2A13 SER 66 HA -1.60 0.18 0.29 -0.75 4.49 2.62 2bw2A13 SER 66 HB2 -0.34 -0.02 -0.00 -0.04 3.95 3.54 2bw2A13 SER 66 HB3 -0.54 0.06 0.00 -0.04 3.93 3.41 2bw2A13 PRO 67 HA -0.12 0.13 0.36 -0.51 4.44 4.30 2bw2A13 PRO 67 HB2 -0.05 0.08 0.02 -0.04 2.28 2.29 2bw2A13 PRO 67 HB3 -0.06 0.09 0.11 -0.04 2.02 2.12 2bw2A13 PRO 67 HG2 -0.07 -0.04 0.13 -0.04 2.03 2.01 2bw2A13 PRO 67 HG3 -0.02 0.12 0.08 -0.04 2.03 2.17 2bw2A13 PRO 67 HD2 -0.45 0.04 0.19 -0.04 3.68 3.42 2bw2A13 PRO 67 HD3 -0.35 0.23 0.16 -0.04 3.65 3.65 2bw2A13 LEU 68 H -0.11 0.14 -0.05 -0.55 8.37 7.81 2bw2A13 LEU 68 HA -0.04 0.14 0.36 -0.75 4.35 4.06 2bw2A13 LEU 68 HB2 -0.04 0.01 0.11 -0.04 1.64 1.68 2bw2A13 LEU 68 HB3 -0.04 0.01 0.03 -0.04 1.64 1.59 2bw2A13 LEU 68 HG -0.03 0.05 0.01 -0.04 1.64 1.62 2bw2A13 LEU 68 HD13 -0.03 0.00 -0.05 -0.04 0.93 0.82 2bw2A13 LEU 68 HD23 -0.02 0.01 0.03 -0.04 0.89 0.87 2bw2A13 SER 69 H -0.11 0.02 -0.36 -0.55 8.46 7.46 2bw2A13 SER 69 HA -0.02 0.10 0.34 -0.75 4.49 4.16 2bw2A13 SER 69 HB2 -0.13 0.06 -0.02 -0.04 3.95 3.81 2bw2A13 SER 69 HB3 -0.04 0.09 0.06 -0.04 3.93 4.01 2bw2A13 LYS 70 H -0.12 0.31 -0.49 -0.55 8.42 7.57 2bw2A13 LYS 70 HA -0.28 0.10 0.67 -0.75 4.32 4.06 2bw2A13 LYS 70 HB2 -0.08 0.14 0.09 -0.04 1.87 1.98 2bw2A13 LYS 70 HB3 -0.18 -0.04 0.10 -0.04 1.79 1.63 2bw2A13 LYS 70 HG2 -0.17 -0.06 0.00 -0.04 1.46 1.19 2bw2A13 LYS 70 HG3 -0.15 0.25 0.04 -0.04 1.46 1.57 2bw2A13 LYS 70 HD2 -0.06 0.03 0.03 -0.04 1.69 1.66 2bw2A13 LYS 70 HD3 -0.06 -0.07 0.04 -0.04 1.68 1.55 2bw2A13 LYS 70 HE2 -0.11 -0.17 -0.11 -0.04 2.99 2.55 2bw2A13 LYS 70 HE3 -0.12 0.05 -0.26 -0.04 2.99 2.61 2bw2A13 VAL 71 H -0.05 0.30 -0.18 -0.55 8.24 7.76 2bw2A13 VAL 71 HA 0.06 0.08 0.43 -0.75 4.13 3.94 2bw2A13 VAL 71 HB 0.03 -0.02 0.09 -0.04 2.12 2.18 2bw2A13 VAL 71 HG13 -0.00 -0.00 0.08 -0.04 0.97 1.01 2bw2A13 VAL 71 HG23 0.00 0.08 -0.01 -0.04 0.95 0.97 2bw2A13 ASN 72 H -0.00 0.20 -0.12 -0.55 8.53 8.07 2bw2A13 ASN 72 HA 0.05 0.12 0.63 -0.75 4.76 4.81 2bw2A13 ASN 72 HB2 0.03 -0.03 0.05 -0.04 2.88 2.88 2bw2A13 ASN 72 HB3 0.05 -0.04 0.14 -0.04 2.79 2.90 2bw2A13 ASN 72 HD21 -0.01 0.02 -0.05 -0.04 7.03 6.94 2bw2A13 ASN 72 HD22 -0.09 -0.00 -0.21 -0.04 7.74 7.40 2bw2A13 GLY 73 H 0.00 0.35 -0.06 -0.55 8.43 8.18 2bw2A13 GLY 73 HA2 -0.09 0.07 0.23 -0.51 4.01 3.71 2bw2A13 GLY 73 HA3 -0.12 -0.02 0.35 -0.51 4.01 3.71 2bw2A13 TYR 74 H 0.15 0.19 0.13 -0.55 8.29 8.21 2bw2A13 TYR 74 HA 0.04 0.50 0.81 -0.75 4.56 5.15 2bw2A13 TYR 74 HB2 0.06 -0.23 -0.14 -0.04 3.06 2.72 2bw2A13 TYR 74 HB3 0.06 0.08 -0.16 -0.04 2.98 2.92 2bw2A13 TYR 74 HD2 0.03 0.14 -0.44 -0.04 7.15 6.84 2bw2A13 TYR 74 HE2 0.03 0.18 -0.02 -0.04 6.85 7.00 2bw2A13 ILE 75 H 0.01 0.17 0.31 -0.55 8.25 8.20 2bw2A13 ILE 75 HA 0.19 0.11 0.94 -0.75 4.18 4.67 2bw2A13 ILE 75 HB 0.03 -0.08 0.18 -0.04 1.89 1.98 2bw2A13 ILE 75 HG12 0.28 0.04 0.04 -0.04 1.49 1.80 2bw2A13 ILE 75 HG13 0.14 -0.02 -0.30 -0.04 1.21 0.98 2bw2A13 ILE 75 HG23 0.06 0.03 -0.13 -0.04 0.93 0.84 2bw2A13 ILE 75 HD13 0.07 -0.02 -0.05 -0.04 0.88 0.84 2bw2A13 GLY 76 H 0.20 0.66 0.27 -0.55 8.43 9.02 2bw2A13 GLY 76 HA2 -0.03 -0.08 0.07 -0.51 4.01 3.46 2bw2A13 GLY 76 HA3 -0.08 0.34 0.99 -0.51 4.01 4.76 2bw2A13 VAL 77 H -0.06 0.56 0.17 -0.55 8.24 8.35 2bw2A13 VAL 77 HA 0.03 0.70 1.36 -0.75 4.13 5.47 2bw2A13 VAL 77 HB -0.02 -0.04 -0.04 -0.04 2.12 1.98 2bw2A13 VAL 77 HG13 0.02 -0.01 -0.30 -0.04 0.97 0.63 2bw2A13 VAL 77 HG23 0.03 -0.02 -0.17 -0.04 0.95 0.75 2bw2A13 SER 78 H 0.01 0.23 0.27 -0.55 8.46 8.43 2bw2A13 SER 78 HA -0.08 0.40 0.83 -0.75 4.49 4.88 2bw2A13 SER 78 HB2 0.04 -0.11 0.06 -0.04 3.95 3.89 2bw2A13 SER 78 HB3 -0.00 -0.06 0.09 -0.04 3.93 3.91 2bw2A13 ASP 79 H -0.02 0.25 0.16 -0.55 8.40 8.24 2bw2A13 ASP 79 HA -0.01 0.11 0.28 -0.75 4.63 4.24 2bw2A13 ASP 79 HB2 -0.00 -0.01 0.12 -0.04 2.71 2.78 2bw2A13 ASP 79 HB3 -0.00 0.02 0.07 -0.04 2.70 2.75 2bw2A13 ASN 80 H 0.02 0.06 -0.35 -0.55 8.53 7.72 2bw2A13 ASN 80 HA 0.01 0.17 0.69 -0.75 4.76 4.88 2bw2A13 ASN 80 HB2 0.04 -0.03 0.02 -0.04 2.88 2.87 2bw2A13 ASN 80 HB3 0.04 0.04 0.12 -0.04 2.79 2.94 2bw2A13 ASN 80 HD21 0.03 -0.05 -0.02 -0.04 7.03 6.95 2bw2A13 ASN 80 HD22 0.02 0.04 -0.04 -0.04 7.74 7.72 2bw2A13 GLY 81 H 0.01 0.47 -0.37 -0.55 8.43 8.00 2bw2A13 GLY 81 HA2 0.04 0.29 0.63 -0.51 4.01 4.46 2bw2A13 GLY 81 HA3 0.02 0.07 0.24 -0.51 4.01 3.83 2bw2A13 VAL 82 H 0.05 0.14 -0.06 -0.55 8.24 7.82 2bw2A13 VAL 82 HA 0.12 0.41 0.72 -0.75 4.13 4.63 2bw2A13 VAL 82 HB 0.11 -0.13 0.24 -0.04 2.12 2.30 2bw2A13 VAL 82 HG13 0.14 0.02 -0.05 -0.04 0.97 1.04 2bw2A13 VAL 82 HG23 0.07 -0.01 -0.08 -0.04 0.95 0.89 2bw2A13 ILE 83 H 0.17 0.75 0.37 -0.55 8.25 8.98 2bw2A13 ILE 83 HA 0.13 0.13 0.42 -0.75 4.18 4.10 2bw2A13 ILE 83 HB 0.20 -0.25 0.23 -0.04 1.89 2.03 2bw2A13 ILE 83 HG12 0.23 0.21 -0.04 -0.04 1.49 1.85 2bw2A13 ILE 83 HG13 0.27 -0.04 -0.08 -0.04 1.21 1.31 2bw2A13 ILE 83 HG23 0.03 0.01 0.05 -0.04 0.93 0.98 2bw2A13 ILE 83 HD13 0.10 -0.02 -0.24 -0.04 0.88 0.68 2bw2A13 SER 84 H 0.21 0.63 -0.16 -0.55 8.46 8.59 2bw2A13 SER 84 HA 0.28 -0.02 0.58 -0.75 4.49 4.57 2bw2A13 SER 84 HB2 0.18 0.10 0.23 -0.04 3.95 4.42 2bw2A13 SER 84 HB3 0.14 -0.12 0.24 -0.04 3.93 4.14 2bw2A13 THR 85 H 0.21 0.15 0.22 -0.55 8.28 8.31 2bw2A13 THR 85 HA 0.30 -0.03 1.06 -0.75 4.39 4.97 2bw2A13 THR 85 HB 0.18 0.12 0.17 -0.04 4.32 4.76 2bw2A13 THR 85 HG23 0.38 -0.04 0.05 -0.04 1.22 1.57 2bw2A13 PHE 86 H 0.32 0.27 -0.02 -0.55 8.34 8.36 2bw2A13 PHE 86 HA -0.13 0.18 0.95 -0.75 4.62 4.86 2bw2A13 PHE 86 HB2 0.02 0.04 -0.30 -0.04 3.15 2.87 2bw2A13 PHE 86 HB3 -0.13 0.12 -0.34 -0.04 3.06 2.67 2bw2A13 PHE 86 HD2 -0.05 -0.08 -0.56 -0.04 7.28 6.55 2bw2A13 PHE 86 HE2 -0.01 0.17 -0.20 -0.04 7.38 7.29 2bw2A13 PHE 86 HZ -0.01 -0.05 -0.18 -0.04 7.32 7.04 2bw2A13 HIS 87 H -0.49 0.29 0.06 -0.55 8.41 7.73 2bw2A13 HIS 87 HA 0.05 0.12 0.96 -0.75 4.63 5.00 2bw2A13 HIS 87 HB2 -0.01 0.01 0.03 -0.04 3.26 3.26 2bw2A13 HIS 87 HB3 0.00 -0.06 0.03 -0.04 3.20 3.13 2bw2A13 HIS 87 HD2 0.01 0.01 0.14 -0.04 6.97 7.08 2bw2A13 HIS 87 HE1 -0.06 0.01 -0.04 -0.04 7.75 7.62 2bw2A13 GLY 88 H -0.07 0.17 -0.11 -0.55 8.43 7.88 2bw2A13 GLY 88 HA2 -0.15 0.13 0.74 -0.51 4.01 4.23 2bw2A13 GLY 88 HA3 -0.72 0.07 0.22 -0.51 4.01 3.07 2bw2A13 ARG 89 H -0.17 0.02 0.06 -0.55 8.46 7.82 2bw2A13 ARG 89 HA 0.09 0.36 0.31 -0.75 4.34 4.35 2bw2A13 ARG 89 HB2 -0.01 -0.11 0.04 -0.04 1.90 1.77 2bw2A13 ARG 89 HB3 -0.01 0.07 -0.09 -0.04 1.80 1.73 2bw2A13 ARG 89 HG2 -0.03 -0.08 0.10 -0.04 1.67 1.62 2bw2A13 ARG 89 HG3 0.01 -0.08 0.03 -0.04 1.67 1.59 2bw2A13 ARG 89 HD2 0.05 -0.05 0.09 -0.04 3.22 3.27 2bw2A13 ARG 89 HD3 0.17 0.51 0.18 -0.04 3.22 4.03 2bw2A13 PRO 90 HA -1.14 0.05 0.42 -0.51 4.44 3.26 2bw2A13 PRO 90 HB2 -0.46 -0.00 -0.14 -0.04 2.28 1.63 2bw2A13 PRO 90 HB3 -0.76 -0.17 -0.08 -0.04 2.02 0.96 2bw2A13 PRO 90 HG2 -0.12 0.15 0.09 -0.04 2.03 2.11 2bw2A13 PRO 90 HG3 -0.09 0.08 0.11 -0.04 2.03 2.09 2bw2A13 PRO 90 HD2 -0.03 0.26 -0.06 -0.04 3.68 3.81 2bw2A13 PRO 90 HD3 0.11 0.21 -0.12 -0.04 3.65 3.81 2bw2A13 GLU 91 H -0.14 0.39 0.10 -0.55 8.60 8.41 2bw2A13 GLU 91 HA -0.07 0.16 0.62 -0.75 4.29 4.24 2bw2A13 GLU 91 HB2 -0.00 -0.06 0.08 -0.04 2.09 2.07 2bw2A13 GLU 91 HB3 -0.04 0.15 -0.22 -0.04 1.99 1.84 2bw2A13 GLU 91 HG2 0.00 0.20 -0.27 -0.04 2.34 2.23 2bw2A13 GLU 91 HG3 0.04 -0.22 -0.28 -0.04 2.34 1.83 2bw2A13 PRO 92 HA 0.11 0.16 0.43 -0.51 4.44 4.63 2bw2A13 PRO 92 HB2 0.04 0.06 0.02 -0.04 2.28 2.35 2bw2A13 PRO 92 HB3 0.05 0.01 0.11 -0.04 2.02 2.15 2bw2A13 PRO 92 HG2 0.03 0.04 0.04 -0.04 2.03 2.10 2bw2A13 PRO 92 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 2bw2A13 PRO 92 HD2 0.01 0.11 0.22 -0.04 3.68 3.98 2bw2A13 PRO 92 HD3 0.01 0.12 0.18 -0.04 3.65 3.92 2bw2A13 ALA 93 H 0.05 0.05 -0.38 -0.55 8.40 7.57 2bw2A13 ALA 93 HA 0.04 0.17 0.71 -0.75 4.34 4.51 2bw2A13 ALA 93 HB3 0.03 -0.01 0.04 -0.04 1.41 1.43 2bw2A13 SER 94 H 0.13 0.32 -0.53 -0.55 8.46 7.83 2bw2A13 SER 94 HA 0.09 0.15 0.83 -0.75 4.49 4.80 2bw2A13 SER 94 HB2 0.10 -0.07 -0.08 -0.04 3.95 3.87 2bw2A13 SER 94 HB3 0.32 -0.02 0.07 -0.04 3.93 4.25 2bw2A13 GLU 95 H -0.07 0.14 0.09 -0.55 8.60 8.21 2bw2A13 GLU 95 HA -0.13 0.25 0.68 -0.75 4.29 4.33 2bw2A13 GLU 95 HB2 0.06 -0.07 0.11 -0.04 2.09 2.15 2bw2A13 GLU 95 HB3 -0.04 0.08 -0.03 -0.04 1.99 1.96 2bw2A13 GLU 95 HG2 0.02 0.06 -0.12 -0.04 2.34 2.25 2bw2A13 GLU 95 HG3 0.09 -0.03 -0.10 -0.04 2.34 2.25 2bw2A13 PRO 96 HA -1.61 0.10 0.66 -0.51 4.44 3.07 2bw2A13 PRO 96 HB2 -0.30 0.08 -0.05 -0.04 2.28 1.97 2bw2A13 PRO 96 HB3 -0.63 -0.00 0.05 -0.04 2.02 1.40 2bw2A13 PRO 96 HG2 -0.17 0.00 0.06 -0.04 2.03 1.88 2bw2A13 PRO 96 HG3 -0.11 0.00 0.04 -0.04 2.03 1.93 2bw2A13 PRO 96 HD2 -0.18 0.05 0.24 -0.04 3.68 3.75 2bw2A13 PRO 96 HD3 -0.19 0.33 0.24 -0.04 3.65 3.99 2bw2A13 ILE 97 H -0.36 0.58 0.39 -0.55 8.25 8.31 2bw2A13 ILE 97 HA -0.08 0.05 0.48 -0.75 4.18 3.87 2bw2A13 ILE 97 HB -0.03 0.02 0.10 -0.04 1.89 1.93 2bw2A13 ILE 97 HG12 0.07 -0.04 -0.06 -0.04 1.49 1.42 2bw2A13 ILE 97 HG13 -0.15 0.11 0.05 -0.04 1.21 1.17 2bw2A13 ILE 97 HG23 0.00 0.01 -0.13 -0.04 0.93 0.78 2bw2A13 ILE 97 HD13 0.07 -0.05 -0.33 -0.04 0.88 0.53 2bw2A13 GLN 98 H -0.14 0.29 0.17 -0.55 8.47 8.24 2bw2A13 GLN 98 HA -0.13 0.12 0.36 -0.75 4.36 3.96 2bw2A13 GLN 98 HB2 -0.24 -0.01 0.15 -0.04 2.15 2.02 2bw2A13 GLN 98 HB3 -0.14 0.26 -0.16 -0.04 2.02 1.93 2bw2A13 GLN 98 HG2 -0.57 -0.04 -0.31 -0.04 2.40 1.44 2bw2A13 GLN 98 HG3 -0.54 -0.01 -0.04 -0.04 2.39 1.76 2bw2A13 GLN 98 HE21 -0.05 0.22 -0.29 -0.04 6.97 6.81 2bw2A13 GLN 98 HE22 0.06 -0.02 0.06 -0.04 7.69 7.75 2bw2A13 SER 99 H -0.21 0.31 0.10 -0.55 8.46 8.10 2bw2A13 SER 99 HA -0.02 0.01 0.30 -0.75 4.49 4.03 2bw2A13 SER 99 HB2 0.03 0.00 -0.10 -0.04 3.95 3.83 2bw2A13 SER 99 HB3 0.02 0.09 0.01 -0.04 3.93 4.01 2bw2A13 PHE 100 H 0.13 0.17 -0.20 -0.55 8.34 7.90 2bw2A13 PHE 100 HA -0.27 0.18 0.84 -0.75 4.62 4.62 2bw2A13 PHE 100 HB2 -0.17 0.04 0.20 -0.04 3.15 3.17 2bw2A13 PHE 100 HB3 -0.73 0.00 0.04 -0.04 3.06 2.33 2bw2A13 PHE 100 HD2 -0.09 0.20 0.07 -0.04 7.28 7.42 2bw2A13 PHE 100 HE2 0.12 0.04 -0.08 -0.04 7.38 7.43 2bw2A13 PHE 100 HZ 0.13 0.09 -0.14 -0.04 7.32 7.36 2bw2A13 PHE 101 H 0.13 0.05 0.16 -0.55 8.34 8.13 2bw2A13 PHE 101 HA 0.09 0.27 0.81 -0.75 4.62 5.03 2bw2A13 PHE 101 HB2 0.10 -0.05 -0.11 -0.04 3.15 3.05 2bw2A13 PHE 101 HB3 0.08 0.07 0.02 -0.04 3.06 3.18 2bw2A13 PHE 101 HD2 0.08 0.00 -0.04 -0.04 7.28 7.27 2bw2A13 PHE 101 HE2 0.05 -0.00 -0.02 -0.04 7.38 7.36 2bw2A13 PHE 101 HZ 0.07 -0.00 -0.03 -0.04 7.32 7.32 2bw2A13 GLN 102 H 0.26 0.29 0.06 -0.55 8.47 8.54 2bw2A13 GLN 102 HA 0.13 0.29 0.41 -0.75 4.36 4.43 2bw2A13 GLN 102 HB2 0.10 -0.04 0.05 -0.04 2.15 2.23 2bw2A13 GLN 102 HB3 0.07 0.17 -0.03 -0.04 2.02 2.19 2bw2A13 GLN 102 HG2 0.08 -0.05 -0.24 -0.04 2.40 2.14 2bw2A13 GLN 102 HG3 0.10 -0.02 -0.31 -0.04 2.39 2.12 2bw2A13 GLN 102 HE21 0.05 -0.00 -0.06 -0.04 6.97 6.91 2bw2A13 GLN 102 HE22 0.06 -0.00 -0.11 -0.04 7.69 7.59 2bw2A13 ILE 103 H 0.09 0.37 0.29 -0.55 8.25 8.45 2bw2A13 ILE 103 HA 0.06 0.12 0.84 -0.75 4.18 4.44 2bw2A13 ILE 103 HB 0.11 -0.11 0.03 -0.04 1.89 1.88 2bw2A13 ILE 103 HG12 0.08 0.14 0.03 -0.04 1.49 1.70 2bw2A13 ILE 103 HG13 -0.01 -0.06 -0.45 -0.04 1.21 0.66 2bw2A13 ILE 103 HG23 0.15 0.07 -0.21 -0.04 0.93 0.90 2bw2A13 ILE 103 HD13 0.12 0.01 -0.05 -0.04 0.88 0.92 2bw2A13 ASP 104 H 0.01 -0.05 0.10 -0.55 8.40 7.91 2bw2A13 ASP 104 HA -0.02 0.15 0.60 -0.75 4.63 4.60 2bw2A13 ASP 104 HB2 -0.03 0.05 0.18 -0.04 2.71 2.88 2bw2A13 ASP 104 HB3 -0.05 -0.11 0.02 -0.04 2.70 2.52 2bw2A13 LEU 105 H -0.04 0.35 0.22 -0.55 8.37 8.36 2bw2A13 LEU 105 HA -0.13 0.10 0.45 -0.75 4.35 4.01 2bw2A13 LEU 105 HB2 -0.04 0.06 0.14 -0.04 1.64 1.76 2bw2A13 LEU 105 HB3 -0.06 -0.02 0.03 -0.04 1.64 1.55 2bw2A13 LEU 105 HG -0.02 0.10 0.00 -0.04 1.64 1.68 2bw2A13 LEU 105 HD13 -0.03 0.02 -0.11 -0.04 0.93 0.78 2bw2A13 LEU 105 HD23 -0.05 -0.03 -0.11 -0.04 0.89 0.66 2bw2A13 GLU 106 H -0.06 0.06 -0.13 -0.55 8.60 7.93 2bw2A13 GLU 106 HA -0.05 0.13 0.43 -0.75 4.29 4.04 2bw2A13 GLU 106 HB2 -0.03 0.06 0.07 -0.04 2.09 2.15 2bw2A13 GLU 106 HB3 -0.03 -0.00 0.08 -0.04 1.99 2.00 2bw2A13 GLU 106 HG2 -0.03 -0.14 0.04 -0.04 2.34 2.17 2bw2A13 GLU 106 HG3 -0.03 0.07 -0.16 -0.04 2.34 2.17 2bw2A13 ARG 107 H -0.12 0.13 -0.72 -0.55 8.46 7.19 2bw2A13 ARG 107 HA -0.06 0.18 0.82 -0.75 4.34 4.53 2bw2A13 ARG 107 HB2 -0.01 0.02 0.10 -0.04 1.90 1.96 2bw2A13 ARG 107 HB3 -0.06 -0.15 0.04 -0.04 1.80 1.59 2bw2A13 ARG 107 HG2 -0.25 0.24 0.05 -0.04 1.67 1.67 2bw2A13 ARG 107 HG3 -0.23 0.02 -0.24 -0.04 1.67 1.18 2bw2A13 ARG 107 HD2 0.04 -0.17 0.07 -0.04 3.22 3.12 2bw2A13 ARG 107 HD3 0.25 -0.01 0.04 -0.04 3.22 3.46 2bw2A13 LEU 108 H -0.27 0.10 -0.22 -0.55 8.37 7.42 2bw2A13 LEU 108 HA -0.49 0.03 0.60 -0.75 4.35 3.73 2bw2A13 LEU 108 HB2 -0.19 0.32 0.20 -0.04 1.64 1.93 2bw2A13 LEU 108 HB3 -0.15 -0.09 -0.11 -0.04 1.64 1.24 2bw2A13 LEU 108 HG -0.15 -0.10 -0.03 -0.04 1.64 1.31 2bw2A13 LEU 108 HD13 -0.11 0.00 -0.01 -0.04 0.93 0.77 2bw2A13 LEU 108 HD23 -0.42 -0.01 -0.07 -0.04 0.89 0.34 2bw2A13 GLU 109 H -0.02 0.13 0.14 -0.55 8.60 8.30 2bw2A13 GLU 109 HA -0.04 0.27 1.12 -0.75 4.29 4.89 2bw2A13 GLU 109 HB2 -0.00 -0.04 0.05 -0.04 2.09 2.07 2bw2A13 GLU 109 HB3 0.02 0.12 -0.04 -0.04 1.99 2.04 2bw2A13 GLU 109 HG2 0.11 0.03 0.10 -0.04 2.34 2.54 2bw2A13 GLU 109 HG3 0.03 -0.07 0.06 -0.04 2.34 2.32 2bw2A13 SER 110 H -0.03 0.21 0.13 -0.55 8.46 8.22 2bw2A13 SER 110 HA -0.02 0.10 0.32 -0.75 4.49 4.14 2bw2A13 SER 110 HB2 -0.05 0.06 -0.12 -0.04 3.95 3.79 2bw2A13 SER 110 HB3 -0.18 0.21 0.08 -0.04 3.93 4.00 2bw2A13 HIS 111 H -0.10 0.19 0.16 -0.55 8.41 8.11 2bw2A13 HIS 111 HA -0.03 0.08 0.32 -0.75 4.63 4.25 2bw2A13 HIS 111 HB2 -0.02 0.02 0.10 -0.04 3.26 3.32 2bw2A13 HIS 111 HB3 -0.02 0.04 0.11 -0.04 3.20 3.29 2bw2A13 HIS 111 HD2 -0.01 -0.00 0.07 -0.04 6.97 6.98 2bw2A13 HIS 111 HE1 -0.02 0.03 -0.04 -0.04 7.75 7.68 2bw2A13 MET 112 H -0.28 0.19 -0.67 -0.55 8.47 7.16 2bw2A13 MET 112 HA -0.15 0.04 0.29 -0.75 4.52 3.96 2bw2A13 MET 112 HB2 -0.15 0.11 0.02 -0.04 2.15 2.10 2bw2A13 MET 112 HB3 -0.16 0.02 -0.04 -0.04 2.03 1.81 2bw2A13 MET 112 HG2 -0.28 -0.07 0.07 -0.04 2.63 2.31 2bw2A13 MET 112 HG3 -0.18 0.06 0.07 -0.04 2.56 2.48 2bw2A13 MET 112 HE3 -0.60 0.01 -0.03 -0.04 2.10 1.44 2bw2A13 GLN 113 H -0.09 0.28 -0.20 -0.55 8.47 7.91 2bw2A13 GLN 113 HA -0.06 0.07 0.27 -0.75 4.36 3.89 2bw2A13 GLN 113 HB2 -0.05 -0.00 -0.01 -0.04 2.15 2.04 2bw2A13 GLN 113 HB3 -0.10 0.03 0.08 -0.04 2.02 1.99 2bw2A13 GLN 113 HG2 -0.08 0.15 -0.03 -0.04 2.40 2.40 2bw2A13 GLN 113 HG3 -0.04 -0.22 -0.00 -0.04 2.39 2.09 2bw2A13 GLN 113 HE21 -0.07 0.57 -0.15 -0.04 6.97 7.27 2bw2A13 GLN 113 HE22 -0.04 -0.09 -0.24 -0.04 7.69 7.27 2bw2A13 LYS 114 H -0.01 0.14 -0.35 -0.55 8.42 7.64 2bw2A13 LYS 114 HA -0.01 0.06 0.32 -0.75 4.32 3.93 2bw2A13 LYS 114 HB2 0.05 0.13 0.13 -0.04 1.87 2.14 2bw2A13 LYS 114 HB3 0.01 0.01 0.03 -0.04 1.79 1.80 2bw2A13 LYS 114 HG2 0.00 -0.03 -0.01 -0.04 1.46 1.38 2bw2A13 LYS 114 HG3 0.02 -0.02 -0.01 -0.04 1.46 1.42 2bw2A13 LYS 114 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.66 2bw2A13 LYS 114 HD3 -0.01 -0.01 -0.07 -0.04 1.68 1.55 2bw2A13 LYS 114 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.88 2bw2A13 LYS 114 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.90 2bw2A13 ASN 115 H 0.03 0.62 -0.12 -0.55 8.53 8.51 2bw2A13 ASN 115 HA 0.00 0.05 0.44 -0.75 4.76 4.50 2bw2A13 ASN 115 HB2 0.02 0.16 0.12 -0.04 2.88 3.13 2bw2A13 ASN 115 HB3 0.00 -0.02 -0.01 -0.04 2.79 2.73 2bw2A13 ASN 115 HD21 0.08 0.01 -0.02 -0.04 7.03 7.06 2bw2A13 ASN 115 HD22 0.16 -0.04 -0.04 -0.04 7.74 7.78 2bw2A13 LEU 116 H -0.03 0.36 -0.31 -0.55 8.37 7.85 2bw2A13 LEU 116 HA -0.04 0.01 0.44 -0.75 4.35 4.01 2bw2A13 LEU 116 HB2 -0.03 0.18 0.07 -0.04 1.64 1.82 2bw2A13 LEU 116 HB3 -0.02 -0.10 0.06 -0.04 1.64 1.54 2bw2A13 LEU 116 HG -0.05 0.37 0.07 -0.04 1.64 1.99 2bw2A13 LEU 116 HD13 -0.04 -0.04 -0.12 -0.04 0.93 0.70 2bw2A13 LEU 116 HD23 -0.04 -0.03 -0.07 -0.04 0.89 0.71 2bw2A13 LEU 117 H -0.03 0.22 -0.28 -0.55 8.37 7.74 2bw2A13 LEU 117 HA -0.06 0.28 0.57 -0.75 4.35 4.39 2bw2A13 LEU 117 HB2 -0.02 0.13 0.13 -0.04 1.64 1.84 2bw2A13 LEU 117 HB3 -0.03 -0.06 0.07 -0.04 1.64 1.57 2bw2A13 LEU 117 HG -0.02 0.26 -0.02 -0.04 1.64 1.82 2bw2A13 LEU 117 HD13 -0.02 -0.05 -0.05 -0.04 0.93 0.77 2bw2A13 LEU 117 HD23 -0.03 -0.01 -0.16 -0.04 0.89 0.64 2bw2A13 LYS 118 H -0.01 0.33 -0.15 -0.55 8.42 8.03 2bw2A13 LYS 118 HA 0.03 0.03 0.76 -0.75 4.32 4.39 2bw2A13 LYS 118 HB2 -0.01 0.17 0.10 -0.04 1.87 2.09 2bw2A13 LYS 118 HB3 0.04 -0.06 0.06 -0.04 1.79 1.80 2bw2A13 LYS 118 HG2 0.01 -0.07 0.04 -0.04 1.46 1.39 2bw2A13 LYS 118 HG3 0.00 -0.04 0.02 -0.04 1.46 1.41 2bw2A13 LYS 118 HD2 -0.00 -0.12 -0.07 -0.04 1.69 1.46 2bw2A13 LYS 118 HD3 -0.01 0.18 0.11 -0.04 1.68 1.92 2bw2A13 LYS 118 HE2 -0.01 -0.10 0.01 -0.04 2.99 2.84 2bw2A13 LYS 118 HE3 -0.01 0.15 0.04 -0.04 2.99 3.13 2bw2A13 GLY 119 H -0.03 0.13 -0.28 -0.55 8.43 7.70 2bw2A13 GLY 119 HA2 0.10 0.15 0.81 -0.51 4.01 4.56 2bw2A13 GLY 119 HA3 -0.03 0.21 0.53 -0.51 4.01 4.21 2bw2A13 ILE 120 H -0.16 0.07 0.30 -0.55 8.25 7.91 2bw2A13 ILE 120 HA -0.18 0.14 0.69 -0.75 4.18 4.08 2bw2A13 ILE 120 HB -0.08 -0.11 0.09 -0.04 1.89 1.75 2bw2A13 ILE 120 HG12 -0.05 -0.00 0.11 -0.04 1.49 1.50 2bw2A13 ILE 120 HG13 -0.04 -0.05 0.01 -0.04 1.21 1.09 2bw2A13 ILE 120 HG23 -0.03 -0.02 0.03 -0.04 0.93 0.87 2bw2A13 ILE 120 HD13 -0.06 0.04 -0.19 -0.04 0.88 0.63 2bw2A13 PRO 121 HA -0.41 0.14 0.35 -0.51 4.44 4.01 2bw2A13 PRO 121 HB2 0.05 -0.02 0.09 -0.04 2.28 2.37 2bw2A13 PRO 121 HB3 -0.04 0.03 0.12 -0.04 2.02 2.08 2bw2A13 PRO 121 HG2 0.01 -0.01 0.04 -0.04 2.03 2.03 2bw2A13 PRO 121 HG3 -0.03 -0.02 0.09 -0.04 2.03 2.04 2bw2A13 PRO 121 HD2 -0.07 0.01 0.24 -0.04 3.68 3.83 2bw2A13 PRO 121 HD3 -0.13 0.22 0.31 -0.04 3.65 4.00 2bw2A13 PHE 122 H -0.00 0.08 -0.34 -0.55 8.34 7.52 2bw2A13 PHE 122 HA 0.03 0.19 0.44 -0.75 4.62 4.52 2bw2A13 PHE 122 HB2 0.01 0.17 -0.15 -0.04 3.15 3.14 2bw2A13 PHE 122 HB3 0.00 -0.13 -0.09 -0.04 3.06 2.80 2bw2A13 PHE 122 HD2 0.03 0.04 -0.08 -0.04 7.28 7.23 2bw2A13 PHE 122 HE2 0.02 -0.04 -0.05 -0.04 7.38 7.27 2bw2A13 PHE 122 HZ 0.01 -0.07 -0.02 -0.04 7.32 7.21 2bw2A13 ARG 123 H -0.85 0.32 0.08 -0.55 8.46 7.46 2bw2A13 ARG 123 HA 0.03 0.04 0.68 -0.75 4.34 4.33 2bw2A13 ARG 123 HB2 0.04 -0.04 -0.15 -0.04 1.90 1.71 2bw2A13 ARG 123 HB3 0.02 0.10 -0.22 -0.04 1.80 1.66 2bw2A13 ARG 123 HG2 -0.08 0.06 -0.60 -0.04 1.67 1.01 2bw2A13 ARG 123 HG3 -0.19 0.00 0.01 -0.04 1.67 1.45 2bw2A13 ARG 123 HD2 0.11 -0.02 -0.29 -0.04 3.22 2.99 2bw2A13 ARG 123 HD3 0.05 0.06 -0.17 -0.04 3.22 3.12 2bw2A13 THR 124 H 0.07 0.11 0.12 -0.55 8.28 8.03 2bw2A13 THR 124 HA -0.04 0.31 0.89 -0.75 4.39 4.79 2bw2A13 THR 124 HB 0.09 -0.13 0.05 -0.04 4.32 4.28 2bw2A13 THR 124 HG23 0.07 -0.03 0.13 -0.04 1.22 1.35 2bw2A13 LYS 125 H 0.02 0.24 0.16 -0.55 8.42 8.28 2bw2A13 LYS 125 HA 0.04 0.11 0.28 -0.75 4.32 4.00 2bw2A13 LYS 125 HB2 -0.01 -0.14 0.09 -0.04 1.87 1.77 2bw2A13 LYS 125 HB3 0.02 0.08 0.17 -0.04 1.79 2.02 2bw2A13 LYS 125 HG2 0.07 -0.03 -0.13 -0.04 1.46 1.32 2bw2A13 LYS 125 HG3 0.03 -0.00 -0.35 -0.04 1.46 1.09 2bw2A13 LYS 125 HD2 0.05 -0.04 -0.31 -0.04 1.69 1.35 2bw2A13 LYS 125 HD3 0.05 0.04 -0.19 -0.04 1.68 1.54 2bw2A13 LYS 125 HE2 0.03 0.34 -0.11 -0.04 2.99 3.20 2bw2A13 LYS 125 HE3 0.03 -0.09 0.03 -0.04 2.99 2.92 2bw2A13 ALA 126 H 0.06 0.13 -0.06 -0.55 8.40 7.98 2bw2A13 ALA 126 HA 0.06 0.13 0.29 -0.75 4.34 4.07 2bw2A13 ALA 126 HB3 0.04 0.04 0.05 -0.04 1.41 1.51 2bw2A13 GLU 127 H 0.08 -0.01 -0.48 -0.55 8.60 7.65 2bw2A13 GLU 127 HA 0.05 0.14 0.40 -0.75 4.29 4.12 2bw2A13 GLU 127 HB2 0.08 0.03 0.10 -0.04 2.09 2.26 2bw2A13 GLU 127 HB3 0.06 0.11 0.07 -0.04 1.99 2.19 2bw2A13 GLU 127 HG2 0.07 0.04 -0.04 -0.04 2.34 2.36 2bw2A13 GLU 127 HG3 0.08 -0.18 0.01 -0.04 2.34 2.21 2bw2A13 PHE 128 H 0.19 0.42 -0.18 -0.55 8.34 8.21 2bw2A13 PHE 128 HA -0.02 0.07 0.40 -0.75 4.62 4.32 2bw2A13 PHE 128 HB2 -0.02 0.03 0.01 -0.04 3.15 3.13 2bw2A13 PHE 128 HB3 -0.01 0.09 0.17 -0.04 3.06 3.27 2bw2A13 PHE 128 HD2 -0.02 0.02 -0.13 -0.04 7.28 7.11 2bw2A13 PHE 128 HE2 -0.05 0.09 -0.12 -0.04 7.38 7.26 2bw2A13 PHE 128 HZ -0.31 0.15 -0.09 -0.04 7.32 7.03 2bw2A13 GLU 129 H 0.21 0.59 -0.03 -0.55 8.60 8.81 2bw2A13 GLU 129 HA -0.14 0.07 0.35 -0.75 4.29 3.81 2bw2A13 GLU 129 HB2 0.04 0.02 0.06 -0.04 2.09 2.17 2bw2A13 GLU 129 HB3 0.17 -0.02 0.06 -0.04 1.99 2.16 2bw2A13 GLU 129 HG2 0.12 0.22 0.06 -0.04 2.34 2.70 2bw2A13 GLU 129 HG3 0.05 0.10 -0.01 -0.04 2.34 2.44 2bw2A13 ASP 130 H -0.00 0.24 -0.61 -0.55 8.40 7.49 2bw2A13 ASP 130 HA -0.01 0.07 0.52 -0.75 4.63 4.45 2bw2A13 ASP 130 HB2 0.01 0.08 0.13 -0.04 2.71 2.89 2bw2A13 ASP 130 HB3 0.01 0.11 0.18 -0.04 2.70 2.95 2bw2A13 VAL 131 H -0.07 0.56 0.00 -0.55 8.24 8.18 2bw2A13 VAL 131 HA -0.03 0.07 0.58 -0.75 4.13 4.01 2bw2A13 VAL 131 HB -0.06 0.01 0.12 -0.04 2.12 2.16 2bw2A13 VAL 131 HG13 -0.16 0.05 0.13 -0.04 0.97 0.96 2bw2A13 VAL 131 HG23 -0.09 -0.01 -0.03 -0.04 0.95 0.77 2bw2A13 ILE 132 H -0.31 0.69 -0.08 -0.55 8.25 8.01 2bw2A13 ILE 132 HA -0.21 0.03 0.40 -0.75 4.18 3.64 2bw2A13 ILE 132 HB -0.71 0.17 0.08 -0.04 1.89 1.39 2bw2A13 ILE 132 HG12 -1.23 0.01 -0.05 -0.04 1.49 0.18 2bw2A13 ILE 132 HG13 -0.49 -0.03 0.03 -0.04 1.21 0.69 2bw2A13 ILE 132 HG23 -0.27 0.00 -0.14 -0.04 0.93 0.48 2bw2A13 ILE 132 HD13 -0.73 0.00 -0.07 -0.04 0.88 0.05 2bw2A13 GLU 133 H -0.09 0.41 -0.37 -0.55 8.60 8.00 2bw2A13 GLU 133 HA -0.04 0.04 0.39 -0.75 4.29 3.93 2bw2A13 GLU 133 HB2 -0.05 -0.04 0.08 -0.04 2.09 2.04 2bw2A13 GLU 133 HB3 -0.04 0.08 0.15 -0.04 1.99 2.14 2bw2A13 GLU 133 HG2 -0.03 0.14 0.26 -0.04 2.34 2.67 2bw2A13 GLU 133 HG3 -0.03 -0.00 -0.10 -0.04 2.34 2.16 2bw2A13 HIS 134 H 0.05 0.30 -0.51 -0.55 8.41 7.70 2bw2A13 HIS 134 HA -0.13 0.07 0.39 -0.75 4.63 4.21 2bw2A13 HIS 134 HB2 -0.05 0.12 0.16 -0.04 3.26 3.46 2bw2A13 HIS 134 HB3 -0.01 0.12 0.11 -0.04 3.20 3.38 2bw2A13 HIS 134 HD2 0.17 -0.01 -0.04 -0.04 6.97 7.04 2bw2A13 HIS 134 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.69 2bw2A13 MET 135 H 0.07 0.38 -0.20 -0.55 8.47 8.17 2bw2A13 MET 135 HA 0.28 0.02 0.41 -0.75 4.52 4.47 2bw2A13 MET 135 HB2 0.05 0.18 0.20 -0.04 2.15 2.54 2bw2A13 MET 135 HB3 0.14 -0.08 0.00 -0.04 2.03 2.06 2bw2A13 MET 135 HG2 -0.01 0.39 0.02 -0.04 2.63 2.99 2bw2A13 MET 135 HG3 -0.03 -0.03 -0.07 -0.04 2.56 2.39 2bw2A13 MET 135 HE3 0.06 0.00 -0.16 -0.04 2.10 1.96 2bw2A13 LYS 136 H 0.03 0.67 -0.08 -0.55 8.42 8.49 2bw2A13 LYS 136 HA -0.12 -0.03 0.42 -0.75 4.32 3.84 2bw2A13 LYS 136 HB2 -0.04 -0.00 0.05 -0.04 1.87 1.84 2bw2A13 LYS 136 HB3 0.29 -0.03 0.06 -0.04 1.79 2.07 2bw2A13 LYS 136 HG2 0.00 0.13 0.14 -0.04 1.46 1.69 2bw2A13 LYS 136 HG3 -0.05 0.13 -0.14 -0.04 1.46 1.36 2bw2A13 LYS 136 HD2 0.00 -0.04 -0.03 -0.04 1.69 1.59 2bw2A13 LYS 136 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.61 2bw2A13 LYS 136 HE2 0.25 -0.00 -0.03 -0.04 2.99 3.16 2bw2A13 LYS 136 HE3 0.04 -0.00 -0.13 -0.04 2.99 2.85 2bw2A13 THR 137 H -0.13 0.16 -0.76 -0.55 8.28 7.00 2bw2A13 THR 137 HA -0.20 0.04 0.40 -0.75 4.39 3.88 2bw2A13 THR 137 HB -0.29 0.10 0.11 -0.04 4.32 4.20 2bw2A13 THR 137 HG23 -0.71 -0.02 -0.04 -0.04 1.22 0.41 2bw2A13 TYR 138 H -0.12 0.30 -0.56 -0.55 8.29 7.35 2bw2A13 TYR 138 HA -0.04 0.22 0.91 -0.75 4.56 4.89 2bw2A13 TYR 138 HB2 -0.00 0.11 0.22 -0.04 3.06 3.35 2bw2A13 TYR 138 HB3 -0.01 -0.23 0.07 -0.04 2.98 2.77 2bw2A13 TYR 138 HD2 0.02 -0.01 0.02 -0.04 7.15 7.14 2bw2A13 TYR 138 HE2 0.12 -0.02 -0.05 -0.04 6.85 6.85 2bw2A13 SER 139 H 0.03 0.45 0.15 -0.55 8.46 8.54 2bw2A13 SER 139 HA -0.25 -0.08 0.21 -0.75 4.49 3.63 2bw2A13 SER 139 HB2 -0.24 0.23 -0.17 -0.04 3.95 3.73 2bw2A13 SER 139 HB3 -0.48 -0.06 0.20 -0.04 3.93 3.55 2bw2A13 GLY 140 H 0.06 -0.12 -0.62 -0.55 8.43 7.20 2bw2A13 GLY 140 HA2 0.00 0.24 0.49 -0.51 4.01 4.23 2bw2A13 GLY 140 HA3 0.03 0.11 0.30 -0.51 4.01 3.94