============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 13 1.000 -5.614 -22.055 1.535 -99.200 -91.000 TYR 16 0.840 0.486 -19.908 3.633 -99.200 -91.000 PHE 18 1.000 -5.146 -17.271 13.196 -99.200 -91.000 TYR 19 0.840 -0.429 -20.009 12.882 -99.200 -91.000 HIS 21 0.900 -5.493 -11.599 7.976 -99.200 -91.000 TYR 62 0.840 7.093 -17.798 -5.936 -99.200 -91.000 PHE 66 1.000 1.418 -15.788 -6.434 -99.200 -91.000 HIS 71 0.900 -3.948 -8.870 -17.292 -99.200 -91.000 TYR 80 0.840 -11.184 -25.017 -11.468 -99.200 -91.000 TYR 82 0.840 -9.591 -15.568 -14.996 -99.200 -91.000 PHE 83 1.000 -5.781 -22.272 -6.966 -99.200 -91.000 PHE 91 1.000 3.264 -26.459 -7.841 -99.200 -91.000 TRP 97 1.040 8.945 -29.799 0.900 -99.200 -91.000 TRP6 97 1.020 6.744 -30.206 1.660 -99.200 -91.000 PHE 106 1.000 -3.194 -17.262 -7.318 -99.200 -91.000 TYR 108 0.840 -2.813 -14.380 2.897 -99.200 -91.000 HIS 113 0.900 -7.975 -8.845 -6.109 -99.200 -91.000 TYR 115 0.840 -13.454 -9.809 3.472 -99.200 -91.000 HIS 117 0.900 -11.611 -6.054 -5.609 -99.200 -91.000 PHE 122 1.000 -14.428 -17.748 -4.107 -99.200 -91.000 PHE 129 1.000 -11.602 -22.281 -6.856 -99.200 -91.000 PHE 133 1.000 -2.343 -26.900 -9.374 -99.200 -91.000 HIS 135 0.900 -8.208 -33.634 -10.453 -99.200 -91.000 HIS 136 0.900 -2.566 -29.338 -12.321 -99.200 -91.000 TRP 141 1.040 7.243 -33.509 -4.939 -99.200 -91.000 TRP6 141 1.020 7.640 -32.016 -3.163 -99.200 -91.000 TRP 148 1.040 -0.255 -31.177 3.493 -99.200 -91.000 TRP6 148 1.020 0.712 -29.258 2.477 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yv6A1 SER 23 HA -0.01 0.03 0.20 -0.75 4.49 3.96 2yv6A1 SER 23 HB2 0.00 -0.01 0.08 -0.04 3.95 3.98 2yv6A1 SER 23 HB3 0.01 0.12 0.06 -0.04 3.93 4.08 2yv6A1 GLU 24 H -0.01 0.19 0.10 -0.55 8.60 8.33 2yv6A1 GLU 24 HA -0.01 0.17 0.31 -0.75 4.29 4.00 2yv6A1 GLU 24 HB2 -0.02 -0.09 -0.14 -0.04 2.09 1.80 2yv6A1 GLU 24 HB3 -0.03 0.06 0.10 -0.04 1.99 2.07 2yv6A1 GLU 24 HG2 -0.02 -0.08 0.04 -0.04 2.34 2.24 2yv6A1 GLU 24 HG3 -0.01 0.03 -0.20 -0.04 2.34 2.12 2yv6A1 GLU 25 H 0.01 0.09 -0.16 -0.55 8.60 8.00 2yv6A1 GLU 25 HA 0.04 0.10 0.30 -0.75 4.29 3.97 2yv6A1 GLU 25 HB2 0.02 0.03 -0.02 -0.04 2.09 2.08 2yv6A1 GLU 25 HB3 0.02 0.06 0.02 -0.04 1.99 2.05 2yv6A1 GLU 25 HG2 0.01 0.08 0.02 -0.04 2.34 2.41 2yv6A1 GLU 25 HG3 0.00 -0.12 0.08 -0.04 2.34 2.27 2yv6A1 GLN 26 H 0.04 0.19 -0.38 -0.55 8.47 7.77 2yv6A1 GLN 26 HA 0.07 0.06 0.41 -0.75 4.36 4.14 2yv6A1 GLN 26 HB2 0.05 -0.01 0.06 -0.04 2.15 2.21 2yv6A1 GLN 26 HB3 0.05 0.25 0.10 -0.04 2.02 2.38 2yv6A1 GLN 26 HG2 0.11 -0.05 -0.28 -0.04 2.40 2.13 2yv6A1 GLN 26 HG3 0.08 -0.04 -0.01 -0.04 2.39 2.37 2yv6A1 GLN 26 HE21 0.05 0.03 -0.01 -0.04 6.97 7.00 2yv6A1 GLN 26 HE22 0.09 -0.07 -0.04 -0.04 7.69 7.62 2yv6A1 VAL 27 H 0.07 0.44 -0.09 -0.55 8.24 8.11 2yv6A1 VAL 27 HA 0.28 -0.04 0.45 -0.75 4.13 4.07 2yv6A1 VAL 27 HB -0.00 0.15 0.17 -0.04 2.12 2.40 2yv6A1 VAL 27 HG13 -0.29 -0.01 -0.12 -0.04 0.97 0.51 2yv6A1 VAL 27 HG23 -0.03 -0.03 -0.01 -0.04 0.95 0.84 2yv6A1 ALA 28 H 0.10 0.59 -0.20 -0.55 8.40 8.35 2yv6A1 ALA 28 HA 0.21 0.04 0.44 -0.75 4.34 4.27 2yv6A1 ALA 28 HB3 0.09 0.03 0.09 -0.04 1.41 1.58 2yv6A1 GLN 29 H 0.11 0.58 -0.08 -0.55 8.47 8.54 2yv6A1 GLN 29 HA 0.08 0.04 0.46 -0.75 4.36 4.19 2yv6A1 GLN 29 HB2 0.08 0.09 0.17 -0.04 2.15 2.44 2yv6A1 GLN 29 HB3 0.06 -0.05 0.06 -0.04 2.02 2.05 2yv6A1 GLN 29 HG2 0.05 -0.02 0.04 -0.04 2.40 2.42 2yv6A1 GLN 29 HG3 0.05 0.05 0.04 -0.04 2.39 2.49 2yv6A1 GLN 29 HE21 0.02 -0.00 0.01 -0.04 6.97 6.95 2yv6A1 GLN 29 HE22 0.03 -0.01 0.03 -0.04 7.69 7.70 2yv6A1 ASP 30 H 0.22 0.39 -0.40 -0.55 8.40 8.06 2yv6A1 ASP 30 HA 0.09 0.07 0.60 -0.75 4.63 4.63 2yv6A1 ASP 30 HB2 0.47 0.10 0.15 -0.04 2.71 3.39 2yv6A1 ASP 30 HB3 0.19 -0.12 0.04 -0.04 2.70 2.76 2yv6A1 THR 31 H 0.25 0.46 -0.35 -0.55 8.28 8.10 2yv6A1 THR 31 HA -0.19 -0.05 0.35 -0.75 4.39 3.75 2yv6A1 THR 31 HB 0.19 0.17 0.11 -0.04 4.32 4.75 2yv6A1 THR 31 HG23 0.22 -0.02 -0.09 -0.04 1.22 1.29 2yv6A1 GLU 32 H 0.07 0.29 -0.33 -0.55 8.60 8.07 2yv6A1 GLU 32 HA 0.09 0.05 0.32 -0.75 4.29 4.00 2yv6A1 GLU 32 HB2 0.04 0.08 0.09 -0.04 2.09 2.26 2yv6A1 GLU 32 HB3 0.03 -0.01 0.07 -0.04 1.99 2.03 2yv6A1 GLU 32 HG2 0.03 -0.03 -0.12 -0.04 2.34 2.18 2yv6A1 GLU 32 HG3 0.03 -0.00 0.01 -0.04 2.34 2.33 2yv6A1 GLU 33 H 0.00 0.22 -0.19 -0.55 8.60 8.08 2yv6A1 GLU 33 HA -0.01 0.05 0.38 -0.75 4.29 3.96 2yv6A1 GLU 33 HB2 -0.01 0.01 0.08 -0.04 2.09 2.14 2yv6A1 GLU 33 HB3 -0.03 0.06 0.06 -0.04 1.99 2.03 2yv6A1 GLU 33 HG2 -0.02 0.03 -0.12 -0.04 2.34 2.19 2yv6A1 GLU 33 HG3 -0.02 -0.03 0.00 -0.04 2.34 2.25 2yv6A1 VAL 34 H -0.17 0.50 -0.08 -0.55 8.24 7.94 2yv6A1 VAL 34 HA -0.16 -0.03 0.30 -0.75 4.13 3.48 2yv6A1 VAL 34 HB -0.79 0.05 0.07 -0.04 2.12 1.41 2yv6A1 VAL 34 HG13 -1.07 -0.01 -0.26 -0.04 0.97 -0.41 2yv6A1 VAL 34 HG23 -0.82 0.02 -0.08 -0.04 0.95 0.03 2yv6A1 PHE 35 H 0.04 0.78 -0.19 -0.55 8.34 8.42 2yv6A1 PHE 35 HA 0.02 0.00 0.39 -0.75 4.62 4.28 2yv6A1 PHE 35 HB2 -0.01 -0.01 0.07 -0.04 3.15 3.16 2yv6A1 PHE 35 HB3 -0.01 0.12 0.15 -0.04 3.06 3.28 2yv6A1 PHE 35 HD2 0.02 -0.01 -0.03 -0.04 7.28 7.22 2yv6A1 PHE 35 HE2 0.08 0.05 -0.08 -0.04 7.38 7.40 2yv6A1 PHE 35 HZ 0.08 0.05 -0.38 -0.04 7.32 7.03 2yv6A1 ARG 36 H 0.05 0.65 0.01 -0.55 8.46 8.62 2yv6A1 ARG 36 HA -0.23 0.01 0.35 -0.75 4.34 3.71 2yv6A1 ARG 36 HB2 -0.03 0.04 0.11 -0.04 1.90 1.98 2yv6A1 ARG 36 HB3 -0.06 -0.07 -0.04 -0.04 1.80 1.59 2yv6A1 ARG 36 HG2 -0.01 -0.07 0.01 -0.04 1.67 1.56 2yv6A1 ARG 36 HG3 0.06 0.35 0.14 -0.04 1.67 2.18 2yv6A1 ARG 36 HD2 -0.01 -0.03 -0.18 -0.04 3.22 2.96 2yv6A1 ARG 36 HD3 -0.03 -0.05 -0.09 -0.04 3.22 3.01 2yv6A1 SER 37 H -0.00 0.73 -0.22 -0.55 8.46 8.42 2yv6A1 SER 37 HA 0.03 0.02 0.47 -0.75 4.49 4.25 2yv6A1 SER 37 HB2 0.06 -0.06 0.10 -0.04 3.95 4.00 2yv6A1 SER 37 HB3 0.06 0.12 0.19 -0.04 3.93 4.25 2yv6A1 TYR 38 H 0.15 0.65 -0.04 -0.55 8.29 8.50 2yv6A1 TYR 38 HA 0.12 0.12 0.36 -0.75 4.56 4.41 2yv6A1 TYR 38 HB2 0.05 -0.03 0.15 -0.04 3.06 3.19 2yv6A1 TYR 38 HB3 0.01 0.08 0.23 -0.04 2.98 3.26 2yv6A1 TYR 38 HD2 0.06 0.03 -0.20 -0.04 7.15 7.01 2yv6A1 TYR 38 HE2 0.10 0.07 -0.29 -0.04 6.85 6.69 2yv6A1 VAL 39 H -0.06 0.83 -0.14 -0.55 8.24 8.33 2yv6A1 VAL 39 HA 0.12 -0.02 0.36 -0.75 4.13 3.83 2yv6A1 VAL 39 HB -0.31 0.09 0.14 -0.04 2.12 2.00 2yv6A1 VAL 39 HG13 -0.09 -0.01 -0.20 -0.04 0.97 0.64 2yv6A1 VAL 39 HG23 -0.49 -0.03 -0.06 -0.04 0.95 0.33 2yv6A1 PHE 40 H 0.05 0.46 -0.23 -0.55 8.34 8.07 2yv6A1 PHE 40 HA -0.10 0.06 0.39 -0.75 4.62 4.22 2yv6A1 PHE 40 HB2 -0.20 0.00 0.14 -0.04 3.15 3.05 2yv6A1 PHE 40 HB3 -0.40 0.05 0.21 -0.04 3.06 2.88 2yv6A1 PHE 40 HD2 -0.71 0.00 -0.01 -0.04 7.28 6.52 2yv6A1 PHE 40 HE2 -0.19 0.00 0.04 -0.04 7.38 7.19 2yv6A1 PHE 40 HZ -0.10 -0.02 0.01 -0.04 7.32 7.17 2yv6A1 TYR 41 H 0.04 0.69 -0.02 -0.55 8.29 8.44 2yv6A1 TYR 41 HA -0.15 0.00 0.51 -0.75 4.56 4.17 2yv6A1 TYR 41 HB2 -0.07 0.10 0.12 -0.04 3.06 3.17 2yv6A1 TYR 41 HB3 -0.07 -0.03 0.03 -0.04 2.98 2.86 2yv6A1 TYR 41 HD2 0.05 0.03 -0.08 -0.04 7.15 7.11 2yv6A1 TYR 41 HE2 0.09 0.03 0.02 -0.04 6.85 6.95 2yv6A1 ARG 42 H -0.31 0.90 0.05 -0.55 8.46 8.55 2yv6A1 ARG 42 HA -0.31 -0.00 0.36 -0.75 4.34 3.63 2yv6A1 ARG 42 HB2 -1.15 -0.04 0.09 -0.04 1.90 0.77 2yv6A1 ARG 42 HB3 -0.76 0.05 0.09 -0.04 1.80 1.13 2yv6A1 ARG 42 HG2 -1.83 -0.03 -0.09 -0.04 1.67 -0.32 2yv6A1 ARG 42 HG3 -0.63 0.01 -0.14 -0.04 1.67 0.87 2yv6A1 ARG 42 HD2 -0.24 0.01 -0.01 -0.04 3.22 2.94 2yv6A1 ARG 42 HD3 -0.44 -0.00 0.03 -0.04 3.22 2.77 2yv6A1 HIS 43 H -0.02 0.45 -0.41 -0.55 8.41 7.89 2yv6A1 HIS 43 HA 0.08 0.00 0.36 -0.75 4.63 4.32 2yv6A1 HIS 43 HB2 0.17 0.01 0.12 -0.04 3.26 3.52 2yv6A1 HIS 43 HB3 -0.20 0.14 0.18 -0.04 3.20 3.27 2yv6A1 HIS 43 HD2 -0.21 -0.01 -0.07 -0.04 6.97 6.64 2yv6A1 HIS 43 HE1 -0.04 -0.01 0.06 -0.04 7.75 7.72 2yv6A1 GLN 44 H -0.33 0.65 0.06 -0.55 8.47 8.31 2yv6A1 GLN 44 HA -0.33 0.03 0.43 -0.75 4.36 3.73 2yv6A1 GLN 44 HB2 -0.71 0.16 0.18 -0.04 2.15 1.74 2yv6A1 GLN 44 HB3 -0.20 -0.04 0.06 -0.04 2.02 1.80 2yv6A1 GLN 44 HG2 -0.15 -0.01 0.01 -0.04 2.40 2.20 2yv6A1 GLN 44 HG3 -0.32 -0.00 0.06 -0.04 2.39 2.09 2yv6A1 GLN 44 HE21 0.22 -0.05 -0.01 -0.04 6.97 7.10 2yv6A1 GLN 44 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 2yv6A1 GLN 45 H -0.13 0.66 -0.10 -0.55 8.47 8.36 2yv6A1 GLN 45 HA -0.06 -0.02 0.39 -0.75 4.36 3.91 2yv6A1 GLN 45 HB2 -0.09 0.15 0.08 -0.04 2.15 2.25 2yv6A1 GLN 45 HB3 -0.05 -0.08 -0.01 -0.04 2.02 1.84 2yv6A1 GLN 45 HG2 -0.01 -0.09 0.00 -0.04 2.40 2.26 2yv6A1 GLN 45 HG3 -0.00 0.15 0.05 -0.04 2.39 2.54 2yv6A1 GLN 45 HE21 -0.04 -0.06 -0.20 -0.04 6.97 6.64 2yv6A1 GLN 45 HE22 -0.01 -0.04 -0.06 -0.04 7.69 7.53 2yv6A1 GLU 46 H -0.13 0.53 -0.21 -0.55 8.60 8.25 2yv6A1 GLU 46 HA -0.05 -0.05 0.38 -0.75 4.29 3.82 2yv6A1 GLU 46 HB2 -0.05 0.13 0.14 -0.04 2.09 2.28 2yv6A1 GLU 46 HB3 -0.07 0.13 0.07 -0.04 1.99 2.08 2yv6A1 GLU 46 HG2 0.04 -0.03 0.06 -0.04 2.34 2.37 2yv6A1 GLU 46 HG3 0.02 -0.04 0.12 -0.04 2.34 2.40 2yv6A1 GLN 47 H -0.15 0.32 -0.97 -0.55 8.47 7.13 2yv6A1 GLN 47 HA -0.09 0.09 0.75 -0.75 4.36 4.36 2yv6A1 GLN 47 HB2 -0.17 0.32 0.18 -0.04 2.15 2.44 2yv6A1 GLN 47 HB3 -0.11 -0.13 0.25 -0.04 2.02 2.00 2yv6A1 GLN 47 HG2 -0.17 -0.06 0.02 -0.04 2.40 2.15 2yv6A1 GLN 47 HG3 -0.41 0.15 -0.04 -0.04 2.39 2.04 2yv6A1 GLN 47 HE21 -0.08 -0.08 -0.03 -0.04 6.97 6.74 2yv6A1 GLN 47 HE22 -0.28 -0.00 -0.05 -0.04 7.69 7.32 2yv6A1 GLU 48 H -0.05 0.23 -0.31 -0.55 8.60 7.92 2yv6A1 GLU 48 HA -0.03 0.10 0.43 -0.75 4.29 4.04 2yv6A1 GLU 48 HB2 -0.04 0.09 0.05 -0.04 2.09 2.15 2yv6A1 GLU 48 HB3 -0.02 -0.12 0.11 -0.04 1.99 1.91 2yv6A1 GLU 48 HG2 -0.03 -0.15 0.01 -0.04 2.34 2.13 2yv6A1 GLU 48 HG3 -0.04 0.40 0.08 -0.04 2.34 2.74 2yv6A1 VAL 52 HA -0.01 -0.08 0.17 -0.75 4.13 3.46 2yv6A1 VAL 52 HB 0.01 -0.02 0.05 -0.04 2.12 2.12 2yv6A1 VAL 52 HG13 0.00 -0.05 0.08 -0.04 0.97 0.96 2yv6A1 VAL 52 HG23 0.00 -0.00 -0.09 -0.04 0.95 0.82 2yv6A1 ALA 53 H 0.01 0.05 0.03 -0.55 8.40 7.94 2yv6A1 ALA 53 HA -0.00 0.19 0.87 -0.75 4.34 4.65 2yv6A1 ALA 53 HB3 0.01 -0.03 0.13 -0.04 1.41 1.47 2yv6A1 ALA 54 H -0.01 0.35 -0.19 -0.55 8.40 8.01 2yv6A1 ALA 54 HA 0.04 -0.00 0.29 -0.75 4.34 3.91 2yv6A1 ALA 54 HB3 -0.00 0.06 0.04 -0.04 1.41 1.47 2yv6A1 PRO 55 HA 0.08 0.01 0.44 -0.51 4.44 4.45 2yv6A1 PRO 55 HB2 0.11 -0.01 -0.01 -0.04 2.28 2.32 2yv6A1 PRO 55 HB3 0.10 0.02 0.03 -0.04 2.02 2.14 2yv6A1 PRO 55 HG2 0.13 0.01 0.04 -0.04 2.03 2.16 2yv6A1 PRO 55 HG3 0.10 0.03 0.06 -0.04 2.03 2.18 2yv6A1 PRO 55 HD2 0.12 0.11 0.14 -0.04 3.68 4.01 2yv6A1 PRO 55 HD3 0.08 0.10 0.17 -0.04 3.65 3.96 2yv6A1 ALA 56 H 0.09 0.09 0.17 -0.55 8.40 8.20 2yv6A1 ALA 56 HA 0.13 0.16 0.70 -0.75 4.34 4.57 2yv6A1 ALA 56 HB3 0.08 0.00 0.06 -0.04 1.41 1.51 2yv6A1 ASP 57 H 0.15 0.24 0.04 -0.55 8.40 8.27 2yv6A1 ASP 57 HA -0.35 0.16 0.78 -0.75 4.63 4.47 2yv6A1 ASP 57 HB2 -0.17 0.09 -0.31 -0.04 2.71 2.27 2yv6A1 ASP 57 HB3 -0.49 0.05 0.07 -0.04 2.70 2.29 2yv6A1 PRO 58 HA -0.07 0.13 0.39 -0.51 4.44 4.38 2yv6A1 PRO 58 HB2 -0.03 0.02 -0.02 -0.04 2.28 2.20 2yv6A1 PRO 58 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 2yv6A1 PRO 58 HG2 -0.11 -0.06 0.03 -0.04 2.03 1.84 2yv6A1 PRO 58 HG3 0.09 0.06 0.03 -0.04 2.03 2.17 2yv6A1 PRO 58 HD2 -0.42 0.15 0.15 -0.04 3.68 3.52 2yv6A1 PRO 58 HD3 0.03 0.16 0.02 -0.04 3.65 3.82 2yv6A1 GLU 59 H -0.45 0.08 -0.34 -0.55 8.60 7.35 2yv6A1 GLU 59 HA -0.12 0.07 0.24 -0.75 4.29 3.73 2yv6A1 GLU 59 HB2 -0.37 0.08 0.03 -0.04 2.09 1.79 2yv6A1 GLU 59 HB3 -0.14 -0.06 0.07 -0.04 1.99 1.82 2yv6A1 GLU 59 HG2 -0.04 0.02 0.04 -0.04 2.34 2.32 2yv6A1 GLU 59 HG3 -0.15 0.05 0.02 -0.04 2.34 2.22 2yv6A1 VAL 61 HA 0.46 -0.03 0.35 -0.75 4.13 4.15 2yv6A1 VAL 61 HB 0.05 0.02 0.10 -0.04 2.12 2.26 2yv6A1 VAL 61 HG13 0.18 -0.01 -0.09 -0.04 0.97 1.01 2yv6A1 VAL 61 HG23 0.05 0.00 0.06 -0.04 0.95 1.02 2yv6A1 THR 62 H -0.03 0.56 -0.86 -0.55 8.28 7.40 2yv6A1 THR 62 HA -0.01 -0.00 0.35 -0.75 4.39 3.97 2yv6A1 THR 62 HB -0.05 0.08 0.04 -0.04 4.32 4.35 2yv6A1 THR 62 HG23 -0.03 -0.05 0.00 -0.04 1.22 1.11 2yv6A1 LEU 63 H 0.01 0.02 -0.94 -0.55 8.37 6.91 2yv6A1 LEU 63 HA -0.05 0.04 0.42 -0.75 4.35 4.01 2yv6A1 LEU 63 HB2 0.03 0.13 0.07 -0.04 1.64 1.83 2yv6A1 LEU 63 HB3 -0.07 -0.12 0.02 -0.04 1.64 1.42 2yv6A1 LEU 63 HG -0.06 -0.14 -0.04 -0.04 1.64 1.36 2yv6A1 LEU 63 HD13 -0.06 0.03 0.02 -0.04 0.93 0.88 2yv6A1 LEU 63 HD23 -0.07 0.03 -0.09 -0.04 0.89 0.72 2yv6A1 PRO 64 HA -0.06 0.09 0.35 -0.51 4.44 4.30 2yv6A1 PRO 64 HB2 -0.04 -0.06 -0.03 -0.04 2.28 2.11 2yv6A1 PRO 64 HB3 -0.04 -0.00 0.10 -0.04 2.02 2.04 2yv6A1 PRO 64 HG2 -0.04 -0.05 0.07 -0.04 2.03 1.98 2yv6A1 PRO 64 HG3 -0.04 0.07 0.13 -0.04 2.03 2.15 2yv6A1 PRO 64 HD2 -0.05 0.01 0.18 -0.04 3.68 3.78 2yv6A1 PRO 64 HD3 -0.05 0.30 0.28 -0.04 3.65 4.14 2yv6A1 LEU 65 H -0.12 -0.05 -1.36 -0.55 8.37 6.30 2yv6A1 LEU 65 HA -0.10 -0.13 0.20 -0.75 4.35 3.56 2yv6A1 LEU 65 HB2 -0.30 0.20 -0.00 -0.04 1.64 1.49 2yv6A1 LEU 65 HB3 -0.40 0.01 -0.09 -0.04 1.64 1.12 2yv6A1 LEU 65 HG -0.17 0.04 -0.16 -0.04 1.64 1.31 2yv6A1 LEU 65 HD13 -0.60 0.00 -0.01 -0.04 0.93 0.28 2yv6A1 LEU 65 HD23 -0.06 -0.09 -0.07 -0.04 0.89 0.62 2yv6A1 GLN 66 H -0.08 0.10 -0.04 -0.55 8.47 7.90 2yv6A1 GLN 66 HA -0.08 0.21 0.74 -0.75 4.36 4.48 2yv6A1 GLN 66 HB2 -0.04 0.11 0.04 -0.04 2.15 2.21 2yv6A1 GLN 66 HB3 -0.03 -0.08 0.21 -0.04 2.02 2.09 2yv6A1 GLN 66 HG2 -0.02 -0.04 0.06 -0.04 2.40 2.37 2yv6A1 GLN 66 HG3 -0.02 -0.13 0.01 -0.04 2.39 2.21 2yv6A1 GLN 66 HE21 -0.02 0.02 0.01 -0.04 6.97 6.95 2yv6A1 GLN 66 HE22 -0.01 -0.06 0.01 -0.04 7.69 7.59 2yv6A1 PRO 67 HA -0.01 0.05 0.36 -0.51 4.44 4.33 2yv6A1 PRO 67 HB2 0.02 0.03 -0.04 -0.04 2.28 2.24 2yv6A1 PRO 67 HB3 -0.10 0.07 0.05 -0.04 2.02 2.01 2yv6A1 PRO 67 HG2 -0.05 -0.04 -0.02 -0.04 2.03 1.88 2yv6A1 PRO 67 HG3 -0.12 0.11 0.01 -0.04 2.03 1.99 2yv6A1 PRO 67 HD2 -0.12 0.26 -0.01 -0.04 3.68 3.76 2yv6A1 PRO 67 HD3 -0.27 0.18 -0.13 -0.04 3.65 3.39 2yv6A1 SER 68 H 0.01 0.07 -0.15 -0.55 8.46 7.84 2yv6A1 SER 68 HA 0.05 0.31 1.06 -0.75 4.49 5.15 2yv6A1 SER 68 HB2 0.02 -0.03 0.04 -0.04 3.95 3.93 2yv6A1 SER 68 HB3 0.02 -0.00 0.15 -0.04 3.93 4.06 2yv6A1 SER 69 H 0.02 0.42 -0.03 -0.55 8.46 8.32 2yv6A1 SER 69 HA 0.01 0.06 0.49 -0.75 4.49 4.29 2yv6A1 SER 69 HB2 0.01 -0.10 0.15 -0.04 3.95 3.96 2yv6A1 SER 69 HB3 0.00 0.00 0.13 -0.04 3.93 4.03 2yv6A1 THR 70 H 0.02 0.11 0.11 -0.55 8.28 7.97 2yv6A1 THR 70 HA 0.02 0.13 0.23 -0.75 4.39 4.01 2yv6A1 THR 70 HB 0.04 0.01 0.13 -0.04 4.32 4.45 2yv6A1 THR 70 HG23 0.05 0.00 0.08 -0.04 1.22 1.31 2yv6A1 GLY 72 HA2 0.08 -0.10 0.24 -0.51 4.01 3.73 2yv6A1 GLY 72 HA3 0.07 0.12 0.05 -0.51 4.01 3.74 2yv6A1 GLN 73 H 0.02 0.76 -1.17 -0.55 8.47 7.54 2yv6A1 GLN 73 HA -0.06 0.02 0.50 -0.75 4.36 4.07 2yv6A1 GLN 73 HB2 0.00 0.16 0.13 -0.04 2.15 2.41 2yv6A1 GLN 73 HB3 -0.01 -0.09 -0.00 -0.04 2.02 1.87 2yv6A1 GLN 73 HG2 -0.00 0.11 -0.08 -0.04 2.40 2.38 2yv6A1 GLN 73 HG3 -0.01 -0.05 -0.02 -0.04 2.39 2.27 2yv6A1 GLN 73 HE21 -0.06 -0.03 0.01 -0.04 6.97 6.85 2yv6A1 GLN 73 HE22 -0.01 0.02 0.01 -0.04 7.69 7.66 2yv6A1 VAL 74 H 0.01 0.59 0.24 -0.55 8.24 8.54 2yv6A1 VAL 74 HA 0.03 0.06 0.35 -0.75 4.13 3.81 2yv6A1 VAL 74 HB -0.02 -0.05 -0.11 -0.04 2.12 1.90 2yv6A1 VAL 74 HG13 0.18 -0.03 -0.16 -0.04 0.97 0.92 2yv6A1 VAL 74 HG23 0.10 0.07 -0.08 -0.04 0.95 1.00 2yv6A1 GLY 75 H 0.02 0.16 -0.33 -0.55 8.43 7.73 2yv6A1 GLY 75 HA2 0.11 0.02 0.35 -0.51 4.01 3.98 2yv6A1 GLY 75 HA3 0.13 0.07 0.21 -0.51 4.01 3.91 2yv6A1 ARG 76 H -0.06 0.55 -0.21 -0.55 8.46 8.19 2yv6A1 ARG 76 HA -0.35 0.01 0.42 -0.75 4.34 3.67 2yv6A1 ARG 76 HB2 -1.03 0.15 0.16 -0.04 1.90 1.13 2yv6A1 ARG 76 HB3 -0.34 0.09 0.20 -0.04 1.80 1.71 2yv6A1 ARG 76 HG2 -0.38 -0.05 -0.14 -0.04 1.67 1.07 2yv6A1 ARG 76 HG3 -1.22 -0.02 0.04 -0.04 1.67 0.43 2yv6A1 ARG 76 HD2 -0.60 0.03 -0.00 -0.04 3.22 2.60 2yv6A1 ARG 76 HD3 -0.29 0.01 0.01 -0.04 3.22 2.91 2yv6A1 GLN 77 H -0.07 0.65 -0.05 -0.55 8.47 8.46 2yv6A1 GLN 77 HA -0.04 -0.01 0.40 -0.75 4.36 3.96 2yv6A1 GLN 77 HB2 -0.04 0.16 0.17 -0.04 2.15 2.40 2yv6A1 GLN 77 HB3 -0.00 0.04 0.05 -0.04 2.02 2.07 2yv6A1 GLN 77 HG2 -0.04 0.09 0.09 -0.04 2.40 2.50 2yv6A1 GLN 77 HG3 -0.03 -0.04 0.01 -0.04 2.39 2.29 2yv6A1 GLN 77 HE21 -0.02 -0.02 0.03 -0.04 6.97 6.92 2yv6A1 GLN 77 HE22 -0.02 -0.07 0.04 -0.04 7.69 7.60 2yv6A1 LEU 78 H 0.10 0.57 -0.26 -0.55 8.37 8.23 2yv6A1 LEU 78 HA 0.17 -0.02 0.44 -0.75 4.35 4.18 2yv6A1 LEU 78 HB2 0.24 0.19 0.17 -0.04 1.64 2.20 2yv6A1 LEU 78 HB3 0.37 -0.03 -0.04 -0.04 1.64 1.91 2yv6A1 LEU 78 HG 0.32 -0.08 -0.00 -0.04 1.64 1.84 2yv6A1 LEU 78 HD13 0.21 0.01 -0.03 -0.04 0.93 1.08 2yv6A1 LEU 78 HD23 0.27 -0.01 -0.13 -0.04 0.89 0.98 2yv6A1 ALA 79 H 0.15 0.54 -0.15 -0.55 8.40 8.39 2yv6A1 ALA 79 HA -0.02 -0.01 0.44 -0.75 4.34 4.00 2yv6A1 ALA 79 HB3 -0.15 0.04 0.09 -0.04 1.41 1.35 2yv6A1 ILE 80 H 0.00 0.60 -0.13 -0.55 8.25 8.17 2yv6A1 ILE 80 HA -0.01 0.05 0.41 -0.75 4.18 3.88 2yv6A1 ILE 80 HB -0.02 0.10 0.19 -0.04 1.89 2.12 2yv6A1 ILE 80 HG12 -0.07 0.08 -0.00 -0.04 1.49 1.45 2yv6A1 ILE 80 HG13 -0.06 -0.05 -0.03 -0.04 1.21 1.04 2yv6A1 ILE 80 HG23 -0.00 -0.02 -0.17 -0.04 0.93 0.70 2yv6A1 ILE 80 HD13 -0.03 -0.01 0.00 -0.04 0.88 0.81 2yv6A1 ILE 81 H 0.06 0.66 -0.01 -0.55 8.25 8.41 2yv6A1 ILE 81 HA 0.05 0.01 0.45 -0.75 4.18 3.94 2yv6A1 ILE 81 HB 0.11 0.08 0.11 -0.04 1.89 2.15 2yv6A1 ILE 81 HG12 0.03 0.24 0.10 -0.04 1.49 1.83 2yv6A1 ILE 81 HG13 0.03 -0.06 -0.06 -0.04 1.21 1.08 2yv6A1 ILE 81 HG23 0.10 -0.04 -0.09 -0.04 0.93 0.86 2yv6A1 ILE 81 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.77 2yv6A1 GLY 82 H 0.15 0.60 -0.34 -0.55 8.43 8.29 2yv6A1 GLY 82 HA2 0.19 -0.12 0.32 -0.51 4.01 3.89 2yv6A1 GLY 82 HA3 0.21 0.12 0.30 -0.51 4.01 4.14 2yv6A1 ASP 83 H 0.06 0.39 -0.87 -0.55 8.40 7.44 2yv6A1 ASP 83 HA 0.04 0.03 0.26 -0.75 4.63 4.20 2yv6A1 ASP 83 HB2 0.03 0.17 0.18 -0.04 2.71 3.05 2yv6A1 ASP 83 HB3 0.02 -0.09 -0.02 -0.04 2.70 2.58 2yv6A1 ASP 84 H 0.05 0.25 0.03 -0.55 8.40 8.18 2yv6A1 ASP 84 HA 0.03 0.23 0.95 -0.75 4.63 5.09 2yv6A1 ASP 84 HB2 0.03 0.02 0.10 -0.04 2.71 2.82 2yv6A1 ASP 84 HB3 0.03 -0.01 0.01 -0.04 2.70 2.68 2yv6A1 ILE 85 H 0.10 0.31 -0.11 -0.55 8.25 8.00 2yv6A1 ILE 85 HA 0.12 0.03 0.53 -0.75 4.18 4.11 2yv6A1 ILE 85 HB 0.19 0.13 0.13 -0.04 1.89 2.29 2yv6A1 ILE 85 HG12 0.12 0.09 0.03 -0.04 1.49 1.69 2yv6A1 ILE 85 HG13 0.17 -0.04 -0.02 -0.04 1.21 1.28 2yv6A1 ILE 85 HG23 0.35 -0.01 -0.02 -0.04 0.93 1.21 2yv6A1 ILE 85 HD13 0.14 -0.01 -0.00 -0.04 0.88 0.96 2yv6A1 ASN 86 H 0.13 0.94 -0.04 -0.55 8.53 9.02 2yv6A1 ASN 86 HA 0.21 -0.08 0.26 -0.75 4.76 4.40 2yv6A1 ASN 86 HB2 0.08 0.23 -0.05 -0.04 2.88 3.09 2yv6A1 ASN 86 HB3 0.11 -0.09 0.06 -0.04 2.79 2.82 2yv6A1 ASN 86 HD21 0.26 -0.03 -0.00 -0.04 7.03 7.22 2yv6A1 ASN 86 HD22 0.24 -0.13 -0.02 -0.04 7.74 7.80 2yv6A1 ARG 87 H 0.02 0.24 -1.05 -0.55 8.46 7.12 2yv6A1 ARG 87 HA -0.02 0.08 0.58 -0.75 4.34 4.22 2yv6A1 ARG 87 HB2 -0.03 0.17 0.11 -0.04 1.90 2.10 2yv6A1 ARG 87 HB3 -0.03 -0.05 0.06 -0.04 1.80 1.74 2yv6A1 ARG 87 HG2 0.00 -0.02 0.00 -0.04 1.67 1.61 2yv6A1 ARG 87 HG3 0.02 0.07 -0.00 -0.04 1.67 1.71 2yv6A1 ARG 87 HD2 0.01 -0.15 0.20 -0.04 3.22 3.24 2yv6A1 ARG 87 HD3 -0.01 -0.05 0.05 -0.04 3.22 3.18 2yv6A1 ARG 88 H -0.18 0.36 0.00 -0.55 8.46 8.09 2yv6A1 ARG 88 HA -0.23 0.07 0.52 -0.75 4.34 3.94 2yv6A1 ARG 88 HB2 -1.24 -0.03 0.14 -0.04 1.90 0.73 2yv6A1 ARG 88 HB3 -0.48 -0.02 0.08 -0.04 1.80 1.34 2yv6A1 ARG 88 HG2 -0.22 -0.01 0.11 -0.04 1.67 1.52 2yv6A1 ARG 88 HG3 -0.38 0.12 0.22 -0.04 1.67 1.59 2yv6A1 ARG 88 HD2 -0.22 -0.01 0.03 -0.04 3.22 2.98 2yv6A1 ARG 88 HD3 -0.15 -0.02 0.04 -0.04 3.22 3.04 2yv6A1 TYR 89 H -0.47 0.26 -0.00 -0.55 8.29 7.53 2yv6A1 TYR 89 HA -0.51 0.06 0.32 -0.75 4.56 3.67 2yv6A1 TYR 89 HB2 -0.13 -0.01 0.02 -0.04 3.06 2.90 2yv6A1 TYR 89 HB3 -0.74 0.01 -0.08 -0.04 2.98 2.13 2yv6A1 TYR 89 HD2 -0.16 0.06 -0.08 -0.04 7.15 6.92 2yv6A1 TYR 89 HE2 -0.07 -0.01 -0.01 -0.04 6.85 6.72 2yv6A1 ASP 90 H 0.01 0.52 -0.03 -0.55 8.40 8.35 2yv6A1 ASP 90 HA 0.14 -0.01 0.34 -0.75 4.63 4.35 2yv6A1 ASP 90 HB2 0.07 0.57 0.26 -0.04 2.71 3.58 2yv6A1 ASP 90 HB3 0.10 -0.02 0.00 -0.04 2.70 2.74 2yv6A1 SER 91 H -0.01 0.28 -0.02 -0.55 8.46 8.16 2yv6A1 SER 91 HA 0.05 0.04 0.40 -0.75 4.49 4.22 2yv6A1 SER 91 HB2 -0.03 0.05 -0.03 -0.04 3.95 3.89 2yv6A1 SER 91 HB3 0.00 -0.01 0.09 -0.04 3.93 3.98 2yv6A1 GLU 92 H -0.12 0.22 -0.49 -0.55 8.60 7.67 2yv6A1 GLU 92 HA -0.03 -0.02 0.44 -0.75 4.29 3.92 2yv6A1 GLU 92 HB2 -0.14 -0.03 0.06 -0.04 2.09 1.94 2yv6A1 GLU 92 HB3 -0.31 0.31 0.11 -0.04 1.99 2.06 2yv6A1 GLU 92 HG2 -0.17 -0.03 -0.09 -0.04 2.34 2.01 2yv6A1 GLU 92 HG3 -0.04 0.01 -0.37 -0.04 2.34 1.90 2yv6A1 PHE 93 H -0.06 0.45 0.02 -0.55 8.34 8.20 2yv6A1 PHE 93 HA 0.04 0.01 0.50 -0.75 4.62 4.42 2yv6A1 PHE 93 HB2 0.22 0.08 0.09 -0.04 3.15 3.50 2yv6A1 PHE 93 HB3 0.41 -0.07 -0.00 -0.04 3.06 3.36 2yv6A1 PHE 93 HD2 0.06 0.01 -0.16 -0.04 7.28 7.14 2yv6A1 PHE 93 HE2 -0.09 -0.03 -0.10 -0.04 7.38 7.12 2yv6A1 PHE 93 HZ -0.25 -0.02 -0.08 -0.04 7.32 6.92 2yv6A1 GLN 94 H 0.19 0.46 -0.22 -0.55 8.47 8.36 2yv6A1 GLN 94 HA 0.15 0.00 0.35 -0.75 4.36 4.12 2yv6A1 GLN 94 HB2 0.10 0.10 0.14 -0.04 2.15 2.45 2yv6A1 GLN 94 HB3 0.13 -0.06 0.01 -0.04 2.02 2.05 2yv6A1 GLN 94 HG2 0.20 -0.06 -0.04 -0.04 2.40 2.47 2yv6A1 GLN 94 HG3 0.12 0.07 -0.05 -0.04 2.39 2.50 2yv6A1 GLN 94 HE21 0.11 0.01 -0.06 -0.04 6.97 6.99 2yv6A1 GLN 94 HE22 0.13 -0.07 -0.21 -0.04 7.69 7.50 2yv6A1 THR 95 H 0.07 0.46 -0.09 -0.55 8.28 8.18 2yv6A1 THR 95 HA 0.06 -0.03 0.20 -0.75 4.39 3.87 2yv6A1 THR 95 HB 0.03 0.18 0.18 -0.04 4.32 4.67 2yv6A1 THR 95 HG23 0.04 -0.03 0.08 -0.04 1.22 1.27 2yv6A1 LEU 97 HA -0.10 -0.18 0.29 -0.75 4.35 3.61 2yv6A1 LEU 97 HB2 -0.19 0.31 0.12 -0.04 1.64 1.85 2yv6A1 LEU 97 HB3 -1.10 -0.11 -0.02 -0.04 1.64 0.37 2yv6A1 LEU 97 HG 0.16 0.20 0.17 -0.04 1.64 2.12 2yv6A1 LEU 97 HD13 0.10 -0.05 -0.21 -0.04 0.93 0.73 2yv6A1 LEU 97 HD23 0.02 -0.06 0.02 -0.04 0.89 0.83 2yv6A1 GLN 98 H -0.01 0.54 -0.70 -0.55 8.47 7.76 2yv6A1 GLN 98 HA 0.07 0.04 0.64 -0.75 4.36 4.36 2yv6A1 GLN 98 HB2 0.06 0.14 0.19 -0.04 2.15 2.50 2yv6A1 GLN 98 HB3 0.07 -0.09 0.06 -0.04 2.02 2.02 2yv6A1 GLN 98 HG2 0.14 -0.08 0.01 -0.04 2.40 2.43 2yv6A1 GLN 98 HG3 0.22 0.00 -0.05 -0.04 2.39 2.52 2yv6A1 GLN 98 HE21 0.12 -0.06 -0.10 -0.04 6.97 6.89 2yv6A1 GLN 98 HE22 0.18 -0.03 -0.05 -0.04 7.69 7.74 2yv6A1 HIS 99 H 0.10 0.54 0.20 -0.55 8.41 8.71 2yv6A1 HIS 99 HA -0.01 -0.01 0.35 -0.75 4.63 4.21 2yv6A1 HIS 99 HB2 -0.03 0.08 0.04 -0.04 3.26 3.31 2yv6A1 HIS 99 HB3 -0.07 -0.11 -0.00 -0.04 3.20 2.98 2yv6A1 HIS 99 HD2 -0.03 -0.00 -0.00 -0.04 6.97 6.89 2yv6A1 HIS 99 HE1 -0.05 -0.04 -0.07 -0.04 7.75 7.55 2yv6A1 LEU 100 H 0.07 0.10 -0.19 -0.55 8.37 7.81 2yv6A1 LEU 100 HA 0.08 0.24 0.75 -0.75 4.35 4.67 2yv6A1 LEU 100 HB2 -0.29 -0.01 -0.02 -0.04 1.64 1.28 2yv6A1 LEU 100 HB3 -0.03 -0.06 0.05 -0.04 1.64 1.56 2yv6A1 LEU 100 HG 0.18 -0.03 -0.17 -0.04 1.64 1.58 2yv6A1 LEU 100 HD13 -0.47 -0.02 -0.05 -0.04 0.93 0.35 2yv6A1 LEU 100 HD23 0.08 0.02 -0.05 -0.04 0.89 0.90 2yv6A1 GLN 101 H 0.05 0.24 -0.64 -0.55 8.47 7.57 2yv6A1 GLN 101 HA 0.07 0.24 0.40 -0.75 4.36 4.31 2yv6A1 GLN 101 HB2 0.08 -0.07 -0.01 -0.04 2.15 2.11 2yv6A1 GLN 101 HB3 0.08 -0.06 0.08 -0.04 2.02 2.08 2yv6A1 GLN 101 HG2 0.08 0.20 0.24 -0.04 2.40 2.88 2yv6A1 GLN 101 HG3 0.11 -0.09 0.08 -0.04 2.39 2.45 2yv6A1 GLN 101 HE21 0.30 -0.04 -0.03 -0.04 6.97 7.16 2yv6A1 GLN 101 HE22 0.21 -0.04 0.07 -0.04 7.69 7.88 2yv6A1 PRO 102 HA 0.15 -0.04 0.43 -0.51 4.44 4.47 2yv6A1 PRO 102 HB2 0.10 -0.05 -0.00 -0.04 2.28 2.28 2yv6A1 PRO 102 HB3 0.31 -0.04 0.04 -0.04 2.02 2.29 2yv6A1 PRO 102 HG2 0.10 0.03 0.01 -0.04 2.03 2.14 2yv6A1 PRO 102 HG3 0.13 0.03 0.02 -0.04 2.03 2.18 2yv6A1 PRO 102 HD2 0.05 0.25 0.16 -0.04 3.68 4.10 2yv6A1 PRO 102 HD3 0.13 0.07 -0.03 -0.04 3.65 3.78 2yv6A1 THR 103 H -0.02 -0.08 0.28 -0.55 8.28 7.91 2yv6A1 THR 103 HA -0.04 0.35 0.86 -0.75 4.39 4.80 2yv6A1 THR 103 HB -0.01 -0.05 0.20 -0.04 4.32 4.42 2yv6A1 THR 103 HG23 0.02 0.09 0.02 -0.04 1.22 1.31 2yv6A1 ALA 104 H -0.05 0.26 0.16 -0.55 8.40 8.22 2yv6A1 ALA 104 HA 0.04 0.10 0.35 -0.75 4.34 4.07 2yv6A1 ALA 104 HB3 0.09 0.03 0.09 -0.04 1.41 1.58 2yv6A1 GLU 105 H 0.02 -0.01 -0.38 -0.55 8.60 7.69 2yv6A1 GLU 105 HA 0.07 0.17 0.51 -0.75 4.29 4.27 2yv6A1 GLU 105 HB2 0.00 -0.04 0.07 -0.04 2.09 2.09 2yv6A1 GLU 105 HB3 0.01 0.05 -0.03 -0.04 1.99 1.97 2yv6A1 GLU 105 HG2 0.02 0.04 0.01 -0.04 2.34 2.37 2yv6A1 GLU 105 HG3 0.03 0.03 -0.02 -0.04 2.34 2.34 2yv6A1 ASN 106 H -0.06 0.03 0.01 -0.55 8.53 7.96 2yv6A1 ASN 106 HA -0.15 0.24 0.96 -0.75 4.76 5.05 2yv6A1 ASN 106 HB2 -0.85 0.01 0.06 -0.04 2.88 2.06 2yv6A1 ASN 106 HB3 -0.22 0.05 0.04 -0.04 2.79 2.62 2yv6A1 ASN 106 HD21 0.03 0.21 0.08 -0.04 7.03 7.30 2yv6A1 ASN 106 HD22 -0.05 0.02 0.04 -0.04 7.74 7.71 2yv6A1 ALA 107 H -0.04 0.50 0.08 -0.55 8.40 8.40 2yv6A1 ALA 107 HA 0.06 0.01 0.32 -0.75 4.34 3.97 2yv6A1 ALA 107 HB3 0.29 0.05 -0.04 -0.04 1.41 1.67 2yv6A1 TYR 108 H 0.06 0.16 -0.67 -0.55 8.29 7.29 2yv6A1 TYR 108 HA -1.09 0.08 0.53 -0.75 4.56 3.33 2yv6A1 TYR 108 HB2 -0.39 0.03 0.02 -0.04 3.06 2.69 2yv6A1 TYR 108 HB3 -0.16 0.04 0.06 -0.04 2.98 2.87 2yv6A1 TYR 108 HD2 -0.62 -0.00 -0.04 -0.04 7.15 6.44 2yv6A1 TYR 108 HE2 -0.03 0.02 -0.05 -0.04 6.85 6.75 2yv6A1 GLU 109 H -0.10 0.40 0.12 -0.55 8.60 8.47 2yv6A1 GLU 109 HA -0.27 0.05 0.43 -0.75 4.29 3.75 2yv6A1 GLU 109 HB2 0.00 0.02 -0.08 -0.04 2.09 1.99 2yv6A1 GLU 109 HB3 0.00 -0.00 0.09 -0.04 1.99 2.04 2yv6A1 GLU 109 HG2 0.03 -0.01 0.09 -0.04 2.34 2.41 2yv6A1 GLU 109 HG3 -0.05 0.02 0.26 -0.04 2.34 2.52 2yv6A1 TYR 110 H -0.04 0.27 -0.42 -0.55 8.29 7.55 2yv6A1 TYR 110 HA -0.04 0.09 0.60 -0.75 4.56 4.46 2yv6A1 TYR 110 HB2 0.07 0.01 0.02 -0.04 3.06 3.11 2yv6A1 TYR 110 HB3 0.06 0.06 -0.04 -0.04 2.98 3.02 2yv6A1 TYR 110 HD2 0.01 0.00 -0.31 -0.04 7.15 6.82 2yv6A1 TYR 110 HE2 0.02 0.14 -0.09 -0.04 6.85 6.88 2yv6A1 PHE 111 H 0.19 0.69 0.01 -0.55 8.34 8.68 2yv6A1 PHE 111 HA 0.44 0.02 0.33 -0.75 4.62 4.65 2yv6A1 PHE 111 HB2 0.05 0.03 0.15 -0.04 3.15 3.35 2yv6A1 PHE 111 HB3 -0.32 0.09 0.18 -0.04 3.06 2.98 2yv6A1 PHE 111 HD2 -0.13 0.04 -0.15 -0.04 7.28 7.00 2yv6A1 PHE 111 HE2 -0.03 0.04 -0.13 -0.04 7.38 7.23 2yv6A1 PHE 111 HZ -0.07 -0.03 -0.11 -0.04 7.32 7.07 2yv6A1 THR 112 H -0.14 0.45 -0.50 -0.55 8.28 7.55 2yv6A1 THR 112 HA -0.18 -0.00 0.38 -0.75 4.39 3.84 2yv6A1 THR 112 HB -0.26 0.06 0.12 -0.04 4.32 4.20 2yv6A1 THR 112 HG23 -0.01 -0.02 -0.11 -0.04 1.22 1.03 2yv6A1 LYS 113 H -0.07 0.47 -0.12 -0.55 8.42 8.15 2yv6A1 LYS 113 HA -0.07 -0.00 0.42 -0.75 4.32 3.91 2yv6A1 LYS 113 HB2 -0.07 0.08 0.23 -0.04 1.87 2.07 2yv6A1 LYS 113 HB3 -0.11 -0.04 -0.02 -0.04 1.79 1.57 2yv6A1 LYS 113 HG2 -0.03 -0.06 0.05 -0.04 1.46 1.38 2yv6A1 LYS 113 HG3 0.01 0.18 0.13 -0.04 1.46 1.74 2yv6A1 LYS 113 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.58 2yv6A1 LYS 113 HD3 0.07 -0.02 -0.05 -0.04 1.68 1.63 2yv6A1 LYS 113 HE2 -0.14 0.03 -0.03 -0.04 2.99 2.81 2yv6A1 LYS 113 HE3 -0.13 -0.03 -0.03 -0.04 2.99 2.76 2yv6A1 ILE 114 H -0.25 0.56 -0.16 -0.55 8.25 7.85 2yv6A1 ILE 114 HA -0.31 0.05 0.48 -0.75 4.18 3.64 2yv6A1 ILE 114 HB -0.84 0.08 0.07 -0.04 1.89 1.15 2yv6A1 ILE 114 HG12 -0.44 0.05 -0.03 -0.04 1.49 1.02 2yv6A1 ILE 114 HG13 -0.30 -0.03 -0.04 -0.04 1.21 0.80 2yv6A1 ILE 114 HG23 -1.02 -0.01 -0.13 -0.04 0.93 -0.26 2yv6A1 ILE 114 HD13 -0.15 -0.04 -0.03 -0.04 0.88 0.61 2yv6A1 ALA 115 H -0.66 0.78 0.04 -0.55 8.40 8.01 2yv6A1 ALA 115 HA -0.64 -0.00 0.42 -0.75 4.34 3.36 2yv6A1 ALA 115 HB3 -1.60 -0.01 0.08 -0.04 1.41 -0.16 2yv6A1 THR 116 H -0.28 0.58 -0.30 -0.55 8.28 7.74 2yv6A1 THR 116 HA 0.18 -0.01 0.33 -0.75 4.39 4.14 2yv6A1 THR 116 HB -0.03 0.15 0.09 -0.04 4.32 4.50 2yv6A1 THR 116 HG23 0.13 -0.04 -0.04 -0.04 1.22 1.23 2yv6A1 SER 117 H -0.17 0.35 -0.43 -0.55 8.46 7.66 2yv6A1 SER 117 HA -0.06 0.03 0.51 -0.75 4.49 4.21 2yv6A1 SER 117 HB2 -0.09 -0.09 0.11 -0.04 3.95 3.84 2yv6A1 SER 117 HB3 -0.12 0.10 0.13 -0.04 3.93 4.01 2yv6A1 LEU 118 H -0.24 0.44 -0.30 -0.55 8.37 7.72 2yv6A1 LEU 118 HA -0.28 0.05 0.48 -0.75 4.35 3.84 2yv6A1 LEU 118 HB2 -0.65 0.18 0.09 -0.04 1.64 1.22 2yv6A1 LEU 118 HB3 -0.93 -0.08 0.03 -0.04 1.64 0.62 2yv6A1 LEU 118 HG -0.25 0.05 -0.03 -0.04 1.64 1.37 2yv6A1 LEU 118 HD13 -0.35 -0.01 -0.10 -0.04 0.93 0.42 2yv6A1 LEU 118 HD23 -0.37 -0.02 -0.03 -0.04 0.89 0.44 2yv6A1 PHE 119 H -0.02 0.32 -0.39 -0.55 8.34 7.70 2yv6A1 PHE 119 HA -0.09 0.37 0.69 -0.75 4.62 4.83 2yv6A1 PHE 119 HB2 0.06 0.09 -0.01 -0.04 3.15 3.25 2yv6A1 PHE 119 HB3 -0.05 -0.07 -0.01 -0.04 3.06 2.89 2yv6A1 PHE 119 HD2 -0.10 0.13 -0.07 -0.04 7.28 7.21 2yv6A1 PHE 119 HE2 -0.24 -0.09 -0.10 -0.04 7.38 6.91 2yv6A1 PHE 119 HZ -0.09 -0.05 -0.26 -0.04 7.32 6.88 2yv6A1 GLU 120 H -0.03 0.23 -0.38 -0.55 8.60 7.88 2yv6A1 GLU 120 HA 0.04 0.04 0.37 -0.75 4.29 3.99 2yv6A1 GLU 120 HB2 -0.04 0.21 0.15 -0.04 2.09 2.38 2yv6A1 GLU 120 HB3 -0.01 -0.04 0.00 -0.04 1.99 1.90 2yv6A1 GLU 120 HG2 -0.02 0.05 0.10 -0.04 2.34 2.43 2yv6A1 GLU 120 HG3 -0.02 -0.05 0.04 -0.04 2.34 2.27 2yv6A1 SER 121 H -0.03 0.17 -0.18 -0.55 8.46 7.88 2yv6A1 SER 121 HA -0.00 0.09 0.59 -0.75 4.49 4.41 2yv6A1 SER 121 HB2 -0.01 -0.02 0.18 -0.04 3.95 4.06 2yv6A1 SER 121 HB3 -0.01 -0.02 0.06 -0.04 3.93 3.91 2yv6A1 GLY 122 H 0.01 0.46 -0.38 -0.55 8.43 7.97 2yv6A1 GLY 122 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.81 2yv6A1 GLY 122 HA3 -0.01 0.06 0.39 -0.51 4.01 3.93 2yv6A1 ILE 123 H -0.13 0.13 0.15 -0.55 8.25 7.85 2yv6A1 ILE 123 HA -0.07 0.23 0.95 -0.75 4.18 4.53 2yv6A1 ILE 123 HB -1.01 -0.02 0.05 -0.04 1.89 0.87 2yv6A1 ILE 123 HG12 -0.19 0.07 -0.12 -0.04 1.49 1.21 2yv6A1 ILE 123 HG13 -0.15 -0.05 -0.10 -0.04 1.21 0.87 2yv6A1 ILE 123 HG23 -1.34 -0.02 -0.13 -0.04 0.93 -0.60 2yv6A1 ILE 123 HD13 -0.33 0.01 -0.07 -0.04 0.88 0.45 2yv6A1 ASN 124 H -0.37 0.29 0.23 -0.55 8.53 8.14 2yv6A1 ASN 124 HA -0.30 0.17 0.45 -0.75 4.76 4.32 2yv6A1 ASN 124 HB2 0.15 -0.04 0.16 -0.04 2.88 3.12 2yv6A1 ASN 124 HB3 0.02 0.24 -0.07 -0.04 2.79 2.94 2yv6A1 ASN 124 HD21 0.02 0.05 -0.07 -0.04 7.03 6.99 2yv6A1 ASN 124 HD22 0.03 0.10 -0.10 -0.04 7.74 7.73 2yv6A1 TRP 125 H 0.36 0.27 0.13 -0.55 7.97 8.17 2yv6A1 TRP 125 HA 0.19 0.06 0.40 -0.75 4.62 4.51 2yv6A1 TRP 125 HB2 0.20 0.03 0.13 -0.04 3.23 3.54 2yv6A1 TRP 125 HB3 0.19 0.06 0.00 -0.04 3.23 3.44 2yv6A1 TRP 125 HD1 0.26 0.02 0.04 -0.04 7.22 7.49 2yv6A1 TRP 125 HE1 -0.03 0.08 -0.05 -0.04 10.20 10.16 2yv6A1 TRP 125 HE3 0.27 -0.06 0.02 -0.04 7.59 7.77 2yv6A1 TRP 125 HZ2 -0.10 0.12 -0.13 -0.04 7.44 7.28 2yv6A1 TRP 125 HZ3 0.15 -0.02 -0.06 -0.04 7.13 7.15 2yv6A1 TRP 125 HH2 -0.10 -0.01 -0.16 -0.04 7.19 6.88 2yv6A1 GLY 126 H 0.24 0.13 -0.20 -0.55 8.43 8.06 2yv6A1 GLY 126 HA2 0.20 0.10 0.39 -0.51 4.01 4.19 2yv6A1 GLY 126 HA3 0.16 0.11 0.25 -0.51 4.01 4.02 2yv6A1 ARG 127 H -0.02 0.16 -0.24 -0.55 8.46 7.81 2yv6A1 ARG 127 HA -0.30 0.12 0.47 -0.75 4.34 3.88 2yv6A1 ARG 127 HB2 -0.17 -0.11 0.18 -0.04 1.90 1.75 2yv6A1 ARG 127 HB3 -0.89 0.16 0.03 -0.04 1.80 1.05 2yv6A1 ARG 127 HG2 -0.10 -0.21 0.02 -0.04 1.67 1.34 2yv6A1 ARG 127 HG3 -0.19 0.21 0.08 -0.04 1.67 1.72 2yv6A1 ARG 127 HD2 -0.33 0.08 0.12 -0.04 3.22 3.05 2yv6A1 ARG 127 HD3 -0.04 -0.14 -0.03 -0.04 3.22 2.97 2yv6A1 VAL 128 H 0.04 0.39 -0.11 -0.55 8.24 8.00 2yv6A1 VAL 128 HA 0.34 0.06 0.38 -0.75 4.13 4.15 2yv6A1 VAL 128 HB 0.25 0.12 0.16 -0.04 2.12 2.61 2yv6A1 VAL 128 HG13 0.35 -0.01 -0.20 -0.04 0.97 1.07 2yv6A1 VAL 128 HG23 -0.31 0.02 -0.07 -0.04 0.95 0.54 2yv6A1 VAL 129 H 0.23 0.71 -0.05 -0.55 8.24 8.58 2yv6A1 VAL 129 HA 0.15 -0.00 0.37 -0.75 4.13 3.90 2yv6A1 VAL 129 HB 0.19 0.07 0.14 -0.04 2.12 2.47 2yv6A1 VAL 129 HG13 0.20 -0.00 -0.14 -0.04 0.97 0.99 2yv6A1 VAL 129 HG23 0.30 0.01 0.03 -0.04 0.95 1.25 2yv6A1 ALA 130 H -0.03 0.36 -0.53 -0.55 8.40 7.66 2yv6A1 ALA 130 HA 0.05 -0.01 0.41 -0.75 4.34 4.03 2yv6A1 ALA 130 HB3 -0.60 0.06 0.08 -0.04 1.41 0.90 2yv6A1 LEU 131 H 0.03 0.40 -0.28 -0.55 8.37 7.98 2yv6A1 LEU 131 HA -0.07 0.05 0.42 -0.75 4.35 4.00 2yv6A1 LEU 131 HB2 0.29 0.05 0.13 -0.04 1.64 2.07 2yv6A1 LEU 131 HB3 0.20 0.13 0.18 -0.04 1.64 2.11 2yv6A1 LEU 131 HG 0.16 -0.06 -0.15 -0.04 1.64 1.55 2yv6A1 LEU 131 HD13 -0.28 0.00 0.04 -0.04 0.93 0.65 2yv6A1 LEU 131 HD23 0.28 0.01 -0.03 -0.04 0.89 1.10 2yv6A1 LEU 132 H 0.06 0.42 -0.17 -0.55 8.37 8.13 2yv6A1 LEU 132 HA 0.17 -0.02 0.34 -0.75 4.35 4.09 2yv6A1 LEU 132 HB2 -0.75 0.19 0.08 -0.04 1.64 1.12 2yv6A1 LEU 132 HB3 -0.38 -0.04 -0.01 -0.04 1.64 1.16 2yv6A1 LEU 132 HG 0.10 0.24 0.06 -0.04 1.64 2.00 2yv6A1 LEU 132 HD13 -0.06 -0.01 -0.08 -0.04 0.93 0.73 2yv6A1 LEU 132 HD23 0.22 -0.04 -0.08 -0.04 0.89 0.95 2yv6A1 GLY 133 H 0.06 0.55 -0.12 -0.55 8.43 8.37 2yv6A1 GLY 133 HA2 0.49 0.02 0.32 -0.51 4.01 4.33 2yv6A1 GLY 133 HA3 0.36 0.06 0.28 -0.51 4.01 4.19 2yv6A1 PHE 134 H 0.14 0.61 -0.39 -0.55 8.34 8.16 2yv6A1 PHE 134 HA -0.34 0.01 0.44 -0.75 4.62 3.98 2yv6A1 PHE 134 HB2 -1.60 0.02 0.05 -0.04 3.15 1.59 2yv6A1 PHE 134 HB3 -0.47 0.14 0.12 -0.04 3.06 2.81 2yv6A1 PHE 134 HD2 -0.80 0.01 -0.02 -0.04 7.28 6.43 2yv6A1 PHE 134 HE2 -0.21 0.05 0.02 -0.04 7.38 7.20 2yv6A1 PHE 134 HZ -0.05 -0.02 -0.09 -0.04 7.32 7.11 2yv6A1 GLY 135 H 0.18 0.63 0.01 -0.55 8.43 8.70 2yv6A1 GLY 135 HA2 0.08 -0.04 0.42 -0.51 4.01 3.97 2yv6A1 GLY 135 HA3 0.16 -0.01 0.30 -0.51 4.01 3.95 2yv6A1 TYR 136 H 0.51 0.90 -0.24 -0.55 8.29 8.91 2yv6A1 TYR 136 HA 0.19 -0.07 0.34 -0.75 4.56 4.27 2yv6A1 TYR 136 HB2 0.39 -0.07 -0.02 -0.04 3.06 3.32 2yv6A1 TYR 136 HB3 0.35 0.23 0.14 -0.04 2.98 3.66 2yv6A1 TYR 136 HD2 0.09 -0.00 -0.11 -0.04 7.15 7.09 2yv6A1 TYR 136 HE2 0.06 0.07 -0.05 -0.04 6.85 6.89 2yv6A1 ARG 137 H 0.31 0.58 0.01 -0.55 8.46 8.79 2yv6A1 ARG 137 HA 0.13 0.01 0.41 -0.75 4.34 4.14 2yv6A1 ARG 137 HB2 0.19 0.04 0.08 -0.04 1.90 2.16 2yv6A1 ARG 137 HB3 0.25 0.00 -0.07 -0.04 1.80 1.95 2yv6A1 ARG 137 HG2 0.50 0.30 0.04 -0.04 1.67 2.48 2yv6A1 ARG 137 HG3 0.54 -0.05 -0.04 -0.04 1.67 2.09 2yv6A1 ARG 137 HD2 0.67 -0.03 -0.08 -0.04 3.22 3.74 2yv6A1 ARG 137 HD3 0.42 -0.04 -0.03 -0.04 3.22 3.53 2yv6A1 LEU 138 H -0.26 0.78 -0.15 -0.55 8.37 8.19 2yv6A1 LEU 138 HA -0.06 0.04 0.39 -0.75 4.35 3.97 2yv6A1 LEU 138 HB2 -0.76 0.05 0.10 -0.04 1.64 0.99 2yv6A1 LEU 138 HB3 -0.14 0.12 0.18 -0.04 1.64 1.76 2yv6A1 LEU 138 HG 0.17 -0.06 -0.22 -0.04 1.64 1.49 2yv6A1 LEU 138 HD13 0.10 -0.01 0.01 -0.04 0.93 0.98 2yv6A1 LEU 138 HD23 0.26 -0.02 -0.01 -0.04 0.89 1.09 2yv6A1 ALA 139 H 0.03 0.65 -0.11 -0.55 8.40 8.42 2yv6A1 ALA 139 HA 0.15 -0.09 0.29 -0.75 4.34 3.93 2yv6A1 ALA 139 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 2yv6A1 LEU 140 H -0.14 0.62 -0.15 -0.55 8.37 8.14 2yv6A1 LEU 140 HA -0.06 -0.04 0.33 -0.75 4.35 3.83 2yv6A1 LEU 140 HB2 -0.33 0.21 0.15 -0.04 1.64 1.62 2yv6A1 LEU 140 HB3 -0.00 0.05 0.03 -0.04 1.64 1.68 2yv6A1 LEU 140 HG -0.22 -0.02 -0.06 -0.04 1.64 1.30 2yv6A1 LEU 140 HD13 0.01 0.02 -0.06 -0.04 0.93 0.87 2yv6A1 LEU 140 HD23 0.06 -0.02 -0.19 -0.04 0.89 0.70 2yv6A1 HIS 141 H 0.13 0.71 -0.10 -0.55 8.41 8.61 2yv6A1 HIS 141 HA 0.07 -0.01 0.37 -0.75 4.63 4.31 2yv6A1 HIS 141 HB2 0.04 0.06 0.10 -0.04 3.26 3.42 2yv6A1 HIS 141 HB3 -0.01 0.07 0.14 -0.04 3.20 3.36 2yv6A1 HIS 141 HD2 -0.15 -0.04 -0.21 -0.04 6.97 6.52 2yv6A1 HIS 141 HE1 -0.03 -0.03 -0.13 -0.04 7.75 7.51 2yv6A1 VAL 142 H 0.07 0.59 -0.16 -0.55 8.24 8.20 2yv6A1 VAL 142 HA -0.10 0.09 0.49 -0.75 4.13 3.86 2yv6A1 VAL 142 HB -0.03 0.13 0.09 -0.04 2.12 2.26 2yv6A1 VAL 142 HG13 -0.44 -0.02 -0.14 -0.04 0.97 0.33 2yv6A1 VAL 142 HG23 -0.10 0.01 -0.06 -0.04 0.95 0.76 2yv6A1 TYR 143 H 0.13 0.52 -0.14 -0.55 8.29 8.24 2yv6A1 TYR 143 HA -0.03 0.17 0.43 -0.75 4.56 4.38 2yv6A1 TYR 143 HB2 -0.03 -0.08 0.13 -0.04 3.06 3.04 2yv6A1 TYR 143 HB3 -0.04 0.22 0.18 -0.04 2.98 3.31 2yv6A1 TYR 143 HD2 -0.02 0.07 -0.03 -0.04 7.15 7.12 2yv6A1 TYR 143 HE2 -0.02 0.05 0.03 -0.04 6.85 6.87 2yv6A1 GLN 144 H 0.08 0.57 -0.14 -0.55 8.47 8.42 2yv6A1 GLN 144 HA -0.06 -0.02 0.35 -0.75 4.36 3.88 2yv6A1 GLN 144 HB2 0.08 0.30 0.14 -0.04 2.15 2.64 2yv6A1 GLN 144 HB3 0.03 -0.08 0.04 -0.04 2.02 1.97 2yv6A1 GLN 144 HG2 0.08 0.27 -0.04 -0.04 2.40 2.67 2yv6A1 GLN 144 HG3 0.07 -0.07 -0.01 -0.04 2.39 2.35 2yv6A1 GLN 144 HE21 0.07 -0.07 0.07 -0.04 6.97 7.00 2yv6A1 GLN 144 HE22 0.06 -0.01 0.03 -0.04 7.69 7.73 2yv6A1 HIS 145 H 0.03 0.25 -0.78 -0.55 8.41 7.36 2yv6A1 HIS 145 HA -0.14 0.18 0.93 -0.75 4.63 4.84 2yv6A1 HIS 145 HB2 -0.15 0.06 0.15 -0.04 3.26 3.28 2yv6A1 HIS 145 HB3 -0.10 -0.08 0.23 -0.04 3.20 3.20 2yv6A1 HIS 145 HD2 -0.04 -0.05 0.03 -0.04 6.97 6.87 2yv6A1 HIS 145 HE1 -0.18 -0.04 -0.04 -0.04 7.75 7.44 2yv6A1 GLY 146 H -0.22 0.54 -0.24 -0.55 8.43 7.96 2yv6A1 GLY 146 HA2 -0.17 -0.03 0.34 -0.51 4.01 3.64 2yv6A1 GLY 146 HA3 -0.09 0.12 0.74 -0.51 4.01 4.27 2yv6A1 LEU 147 H -0.09 0.49 -0.16 -0.55 8.37 8.06 2yv6A1 LEU 147 HA -0.04 0.04 0.67 -0.75 4.35 4.26 2yv6A1 LEU 147 HB2 -0.16 0.20 0.04 -0.04 1.64 1.67 2yv6A1 LEU 147 HB3 -0.16 -0.11 -0.10 -0.04 1.64 1.22 2yv6A1 LEU 147 HG -0.11 0.04 -0.01 -0.04 1.64 1.52 2yv6A1 LEU 147 HD13 -0.52 -0.04 -0.03 -0.04 0.93 0.30 2yv6A1 LEU 147 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 2yv6A1 THR 148 H 0.02 0.20 0.27 -0.55 8.28 8.22 2yv6A1 THR 148 HA 0.20 0.11 0.68 -0.75 4.39 4.63 2yv6A1 THR 148 HB 0.10 -0.06 0.10 -0.04 4.32 4.42 2yv6A1 THR 148 HG23 0.01 0.08 -0.02 -0.04 1.22 1.26 2yv6A1 GLY 149 H 0.11 0.16 0.17 -0.55 8.43 8.32 2yv6A1 GLY 149 HA2 0.04 0.02 0.35 -0.51 4.01 3.91 2yv6A1 GLY 149 HA3 0.05 0.11 0.35 -0.51 4.01 4.02 2yv6A1 PHE 150 H 0.22 0.21 -0.35 -0.55 8.34 7.86 2yv6A1 PHE 150 HA -0.05 0.15 0.58 -0.75 4.62 4.54 2yv6A1 PHE 150 HB2 0.01 0.14 -0.17 -0.04 3.15 3.09 2yv6A1 PHE 150 HB3 -0.00 0.07 -0.08 -0.04 3.06 3.00 2yv6A1 PHE 150 HD2 -0.03 0.05 -0.10 -0.04 7.28 7.16 2yv6A1 PHE 150 HE2 0.06 0.02 -0.06 -0.04 7.38 7.36 2yv6A1 PHE 150 HZ 0.18 0.04 -0.07 -0.04 7.32 7.43 2yv6A1 LEU 151 H 0.03 0.13 -0.18 -0.55 8.37 7.80 2yv6A1 LEU 151 HA 0.01 0.08 0.31 -0.75 4.35 4.00 2yv6A1 LEU 151 HB2 -0.03 -0.02 0.06 -0.04 1.64 1.62 2yv6A1 LEU 151 HB3 -0.02 0.05 -0.12 -0.04 1.64 1.50 2yv6A1 LEU 151 HG -0.07 0.09 -0.04 -0.04 1.64 1.57 2yv6A1 LEU 151 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.87 2yv6A1 LEU 151 HD23 -0.09 0.01 -0.04 -0.04 0.89 0.74 2yv6A1 GLY 152 H -0.10 0.21 -0.25 -0.55 8.43 7.74 2yv6A1 GLY 152 HA2 -0.08 0.07 0.39 -0.51 4.01 3.88 2yv6A1 GLY 152 HA3 -0.12 0.10 0.27 -0.51 4.01 3.74 2yv6A1 GLN 153 H -0.45 0.22 -0.31 -0.55 8.47 7.39 2yv6A1 GLN 153 HA -0.55 0.06 0.45 -0.75 4.36 3.57 2yv6A1 GLN 153 HB2 -0.69 -0.00 0.08 -0.04 2.15 1.49 2yv6A1 GLN 153 HB3 -1.75 0.14 0.11 -0.04 2.02 0.48 2yv6A1 GLN 153 HG2 -1.01 0.03 -0.06 -0.04 2.40 1.33 2yv6A1 GLN 153 HG3 -1.69 -0.05 -0.13 -0.04 2.39 0.47 2yv6A1 GLN 153 HE21 -0.04 -0.00 -0.01 -0.04 6.97 6.88 2yv6A1 GLN 153 HE22 0.06 0.05 -0.01 -0.04 7.69 7.75 2yv6A1 VAL 154 H -0.58 0.53 -0.01 -0.55 8.24 7.64 2yv6A1 VAL 154 HA -0.68 0.05 0.46 -0.75 4.13 3.21 2yv6A1 VAL 154 HB -0.00 0.04 0.09 -0.04 2.12 2.20 2yv6A1 VAL 154 HG13 -0.04 0.05 -0.07 -0.04 0.97 0.88 2yv6A1 VAL 154 HG23 0.13 0.02 -0.06 -0.04 0.95 1.00 2yv6A1 THR 155 H -0.16 0.64 -0.22 -0.55 8.28 7.98 2yv6A1 THR 155 HA -0.32 -0.01 0.33 -0.75 4.39 3.63 2yv6A1 THR 155 HB -0.05 0.20 0.13 -0.04 4.32 4.56 2yv6A1 THR 155 HG23 0.09 -0.03 -0.05 -0.04 1.22 1.19 2yv6A1 ARG 156 H -0.31 0.34 -0.37 -0.55 8.46 7.57 2yv6A1 ARG 156 HA -0.06 0.01 0.50 -0.75 4.34 4.03 2yv6A1 ARG 156 HB2 -0.29 0.13 0.16 -0.04 1.90 1.86 2yv6A1 ARG 156 HB3 -0.08 -0.05 0.02 -0.04 1.80 1.65 2yv6A1 ARG 156 HG2 -0.07 -0.06 0.02 -0.04 1.67 1.52 2yv6A1 ARG 156 HG3 -0.14 0.20 0.06 -0.04 1.67 1.75 2yv6A1 ARG 156 HD2 -0.08 -0.02 -0.01 -0.04 3.22 3.07 2yv6A1 ARG 156 HD3 -0.08 -0.03 -0.02 -0.04 3.22 3.05 2yv6A1 PHE 157 H -0.38 0.42 -0.25 -0.55 8.34 7.57 2yv6A1 PHE 157 HA -0.09 -0.01 0.40 -0.75 4.62 4.17 2yv6A1 PHE 157 HB2 -0.89 0.20 0.24 -0.04 3.15 2.66 2yv6A1 PHE 157 HB3 -1.53 -0.05 -0.01 -0.04 3.06 1.43 2yv6A1 PHE 157 HD2 -0.16 -0.03 -0.06 -0.04 7.28 6.99 2yv6A1 PHE 157 HE2 0.08 -0.03 -0.15 -0.04 7.38 7.24 2yv6A1 PHE 157 HZ 0.12 0.02 -0.11 -0.04 7.32 7.31 2yv6A1 VAL 158 H -0.34 0.61 -0.10 -0.55 8.24 7.86 2yv6A1 VAL 158 HA 0.30 0.02 0.33 -0.75 4.13 4.02 2yv6A1 VAL 158 HB -0.37 0.09 0.12 -0.04 2.12 1.92 2yv6A1 VAL 158 HG13 0.00 -0.02 -0.21 -0.04 0.97 0.70 2yv6A1 VAL 158 HG23 -0.48 0.03 -0.03 -0.04 0.95 0.44 2yv6A1 VAL 159 H -0.02 0.57 -0.10 -0.55 8.24 8.14 2yv6A1 VAL 159 HA 0.15 -0.03 0.35 -0.75 4.13 3.84 2yv6A1 VAL 159 HB 0.04 0.03 0.17 -0.04 2.12 2.31 2yv6A1 VAL 159 HG13 0.09 -0.03 -0.12 -0.04 0.97 0.88 2yv6A1 VAL 159 HG23 0.07 0.03 0.04 -0.04 0.95 1.04 2yv6A1 ASP 160 H 0.10 0.76 -0.11 -0.55 8.40 8.61 2yv6A1 ASP 160 HA 0.13 -0.07 0.33 -0.75 4.63 4.26 2yv6A1 ASP 160 HB2 0.06 -0.05 0.10 -0.04 2.71 2.78 2yv6A1 ASP 160 HB3 0.19 0.10 0.12 -0.04 2.70 3.06 2yv6A1 PHE 161 H 0.36 0.64 -0.30 -0.55 8.34 8.49 2yv6A1 PHE 161 HA 0.22 -0.02 0.25 -0.75 4.62 4.32 2yv6A1 PHE 161 HB2 0.37 0.00 0.05 -0.04 3.15 3.53 2yv6A1 PHE 161 HB3 0.29 0.17 0.14 -0.04 3.06 3.62 2yv6A1 PHE 161 HD2 -0.10 0.02 -0.01 -0.04 7.28 7.14 2yv6A1 PHE 161 HE2 -0.69 -0.00 -0.09 -0.04 7.38 6.56 2yv6A1 PHE 161 HZ -0.21 0.07 -0.20 -0.04 7.32 6.94 2yv6A1 LEU 163 HA 0.00 -0.22 0.34 -0.75 4.35 3.72 2yv6A1 LEU 163 HB2 0.22 0.20 0.14 -0.04 1.64 2.16 2yv6A1 LEU 163 HB3 0.07 -0.03 -0.06 -0.04 1.64 1.59 2yv6A1 LEU 163 HG 0.09 0.05 0.05 -0.04 1.64 1.79 2yv6A1 LEU 163 HD13 0.09 0.00 -0.04 -0.04 0.93 0.94 2yv6A1 LEU 163 HD23 0.01 -0.05 -0.04 -0.04 0.89 0.77 2yv6A1 HIS 164 H 0.28 0.66 -0.39 -0.55 8.41 8.42 2yv6A1 HIS 164 HA -0.12 0.00 0.50 -0.75 4.63 4.26 2yv6A1 HIS 164 HB2 -0.00 0.17 0.08 -0.04 3.26 3.47 2yv6A1 HIS 164 HB3 -0.15 -0.05 0.09 -0.04 3.20 3.04 2yv6A1 HIS 164 HD2 -0.02 -0.02 0.02 -0.04 6.97 6.90 2yv6A1 HIS 164 HE1 0.01 -0.04 -0.01 -0.04 7.75 7.66 2yv6A1 HIS 165 H -0.17 0.38 0.24 -0.55 8.41 8.32 2yv6A1 HIS 165 HA -0.25 0.25 1.02 -0.75 4.63 4.89 2yv6A1 HIS 165 HB2 -1.26 0.19 0.11 -0.04 3.26 2.26 2yv6A1 HIS 165 HB3 -0.55 -0.05 0.17 -0.04 3.20 2.72 2yv6A1 HIS 165 HD2 -0.08 0.00 0.02 -0.04 6.97 6.87 2yv6A1 HIS 165 HE1 -0.02 -0.04 -0.06 -0.04 7.75 7.59 2yv6A1 CYS 166 H -0.15 0.38 -0.25 -0.55 8.50 7.94 2yv6A1 CYS 166 HA -0.09 -0.04 0.31 -0.75 4.58 4.01 2yv6A1 CYS 166 HB2 -0.10 0.27 -0.16 -0.04 2.97 2.94 2yv6A1 CYS 166 HB3 -0.05 -0.10 0.16 -0.04 2.97 2.94 2yv6A1 ILE 167 H -0.20 0.19 -0.60 -0.55 8.25 7.10 2yv6A1 ILE 167 HA -0.27 0.11 0.36 -0.75 4.18 3.64 2yv6A1 ILE 167 HB -0.12 0.04 -0.14 -0.04 1.89 1.64 2yv6A1 ILE 167 HG12 -0.37 -0.01 -0.22 -0.04 1.49 0.85 2yv6A1 ILE 167 HG13 -0.32 0.05 -0.10 -0.04 1.21 0.79 2yv6A1 ILE 167 HG23 -0.32 -0.01 -0.10 -0.04 0.93 0.46 2yv6A1 ILE 167 HD13 -1.07 0.01 -0.12 -0.04 0.88 -0.34 2yv6A1 ALA 168 H -0.06 0.22 -0.18 -0.55 8.40 7.84 2yv6A1 ALA 168 HA -0.09 0.06 0.31 -0.75 4.34 3.87 2yv6A1 ALA 168 HB3 0.01 0.07 0.07 -0.04 1.41 1.52 2yv6A1 ARG 169 H -0.04 0.10 -0.31 -0.55 8.46 7.66 2yv6A1 ARG 169 HA -0.04 -0.03 0.38 -0.75 4.34 3.90 2yv6A1 ARG 169 HB2 -0.04 -0.02 0.11 -0.04 1.90 1.91 2yv6A1 ARG 169 HB3 -0.02 0.15 0.10 -0.04 1.80 1.99 2yv6A1 ARG 169 HG2 -0.02 0.03 -0.18 -0.04 1.67 1.45 2yv6A1 ARG 169 HG3 -0.03 -0.06 0.04 -0.04 1.67 1.58 2yv6A1 ARG 169 HD2 -0.03 0.05 0.01 -0.04 3.22 3.21 2yv6A1 ARG 169 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 2yv6A1 TRP 170 H 0.09 0.52 -0.32 -0.55 7.97 7.72 2yv6A1 TRP 170 HA -0.15 0.03 0.37 -0.75 4.62 4.11 2yv6A1 TRP 170 HB2 -0.19 0.13 0.12 -0.04 3.23 3.25 2yv6A1 TRP 170 HB3 -0.30 0.09 0.14 -0.04 3.23 3.13 2yv6A1 TRP 170 HD1 -0.12 0.01 -0.01 -0.04 7.22 7.06 2yv6A1 TRP 170 HE1 -0.10 0.05 -0.03 -0.04 10.20 10.08 2yv6A1 TRP 170 HE3 -0.69 0.06 -0.26 -0.04 7.59 6.65 2yv6A1 TRP 170 HZ2 -0.19 0.06 -0.03 -0.04 7.44 7.24 2yv6A1 TRP 170 HZ3 -2.44 -0.01 -0.18 -0.04 7.13 4.46 2yv6A1 TRP 170 HH2 -1.19 -0.16 -0.05 -0.04 7.19 5.74 2yv6A1 ILE 171 H -0.01 0.66 -0.08 -0.55 8.25 8.28 2yv6A1 ILE 171 HA -0.39 0.04 0.25 -0.75 4.18 3.32 2yv6A1 ILE 171 HB -0.34 0.09 0.08 -0.04 1.89 1.68 2yv6A1 ILE 171 HG12 -0.67 -0.03 -0.08 -0.04 1.49 0.67 2yv6A1 ILE 171 HG13 -0.28 0.19 -0.01 -0.04 1.21 1.07 2yv6A1 ILE 171 HG23 -0.47 -0.02 -0.33 -0.04 0.93 0.06 2yv6A1 ILE 171 HD13 -1.48 -0.02 -0.13 -0.04 0.88 -0.78 2yv6A1 ALA 172 H -0.13 0.55 -0.34 -0.55 8.40 7.93 2yv6A1 ALA 172 HA -0.07 -0.06 0.37 -0.75 4.34 3.83 2yv6A1 ALA 172 HB3 -0.06 0.06 -0.02 -0.04 1.41 1.36 2yv6A1 GLN 173 H -0.16 0.65 -0.01 -0.55 8.47 8.40 2yv6A1 GLN 173 HA -0.12 -0.04 0.37 -0.75 4.36 3.81 2yv6A1 GLN 173 HB2 -0.35 0.21 0.20 -0.04 2.15 2.16 2yv6A1 GLN 173 HB3 -0.27 -0.04 -0.01 -0.04 2.02 1.66 2yv6A1 GLN 173 HG2 -0.10 -0.05 0.06 -0.04 2.40 2.27 2yv6A1 GLN 173 HG3 -0.09 0.05 0.05 -0.04 2.39 2.35 2yv6A1 GLN 173 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.89 2yv6A1 GLN 173 HE22 -0.03 -0.04 -0.07 -0.04 7.69 7.51 2yv6A1 ARG 174 H -0.34 0.31 -0.67 -0.55 8.46 7.22 2yv6A1 ARG 174 HA -0.19 0.11 0.67 -0.75 4.34 4.16 2yv6A1 ARG 174 HB2 -0.23 0.07 0.06 -0.04 1.90 1.76 2yv6A1 ARG 174 HB3 -0.02 -0.06 0.13 -0.04 1.80 1.82 2yv6A1 ARG 174 HG2 -1.23 0.14 -0.08 -0.04 1.67 0.46 2yv6A1 ARG 174 HG3 -1.62 -0.11 -0.08 -0.04 1.67 -0.18 2yv6A1 ARG 174 HD2 -0.22 -0.02 0.00 -0.04 3.22 2.94 2yv6A1 ARG 174 HD3 -0.36 0.06 -0.07 -0.04 3.22 2.81 2yv6A1 GLY 175 H -0.08 0.76 -0.14 -0.55 8.43 8.42 2yv6A1 GLY 175 HA2 -0.01 -0.01 0.32 -0.51 4.01 3.80 2yv6A1 GLY 175 HA3 0.01 0.12 0.83 -0.51 4.01 4.46 2yv6A1 GLY 176 H -0.02 0.63 0.10 -0.55 8.43 8.59 2yv6A1 GLY 176 HA2 -0.02 -0.02 0.09 -0.51 4.01 3.54 2yv6A1 GLY 176 HA3 0.08 0.09 0.55 -0.51 4.01 4.22 2yv6A1 TRP 177 H 0.27 0.15 0.09 -0.55 7.97 7.93 2yv6A1 TRP 177 HA 0.36 0.09 0.30 -0.75 4.62 4.62 2yv6A1 TRP 177 HB2 0.12 -0.01 0.08 -0.04 3.23 3.38 2yv6A1 TRP 177 HB3 0.14 0.02 -0.10 -0.04 3.23 3.25 2yv6A1 TRP 177 HD1 0.12 -0.02 0.02 -0.04 7.22 7.30 2yv6A1 TRP 177 HE1 0.12 0.21 -0.03 -0.04 10.20 10.46 2yv6A1 TRP 177 HE3 0.34 -0.03 -0.01 -0.04 7.59 7.84 2yv6A1 TRP 177 HZ2 0.15 0.04 -0.09 -0.04 7.44 7.49 2yv6A1 TRP 177 HZ3 0.43 0.02 -0.10 -0.04 7.13 7.44 2yv6A1 TRP 177 HH2 0.20 0.04 -0.12 -0.04 7.19 7.27 2yv6A1 VAL 178 H 0.24 0.13 -0.25 -0.55 8.24 7.81 2yv6A1 VAL 178 HA 0.13 0.05 0.38 -0.75 4.13 3.93 2yv6A1 VAL 178 HB 0.07 0.14 -0.06 -0.04 2.12 2.23 2yv6A1 VAL 178 HG13 0.05 -0.00 0.06 -0.04 0.97 1.04 2yv6A1 VAL 178 HG23 0.12 -0.01 0.05 -0.04 0.95 1.06 2yv6A1 ALA 179 H 0.13 0.52 -0.63 -0.55 8.40 7.87 2yv6A1 ALA 179 HA -0.02 0.03 0.30 -0.75 4.34 3.90 2yv6A1 ALA 179 HB3 0.15 0.02 -0.04 -0.04 1.41 1.50 2yv6A1 ALA 180 H -0.09 0.57 -0.51 -0.55 8.40 7.83 2yv6A1 ALA 180 HA -0.86 0.02 0.40 -0.75 4.34 3.16 2yv6A1 ALA 180 HB3 -0.15 -0.00 0.06 -0.04 1.41 1.27 2yv6A1 LEU 181 H -0.06 0.73 -0.24 -0.55 8.37 8.25 2yv6A1 LEU 181 HA -0.05 0.02 0.46 -0.75 4.35 4.03 2yv6A1 LEU 181 HB2 -0.02 0.18 0.13 -0.04 1.64 1.89 2yv6A1 LEU 181 HB3 -0.02 -0.03 0.05 -0.04 1.64 1.60 2yv6A1 LEU 181 HG 0.02 -0.05 0.09 -0.04 1.64 1.66 2yv6A1 LEU 181 HD13 0.02 -0.01 0.05 -0.04 0.93 0.94 2yv6A1 LEU 181 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.71 2yv6A1 ASN 182 H -0.13 0.35 -0.43 -0.55 8.53 7.78 2yv6A1 ASN 182 HA -0.05 0.18 0.56 -0.75 4.76 4.69 2yv6A1 ASN 182 HB2 -0.09 0.14 0.07 -0.04 2.88 2.95 2yv6A1 ASN 182 HB3 -0.05 -0.05 0.14 -0.04 2.79 2.79 2yv6A1 ASN 182 HD21 -0.02 -0.06 -0.02 -0.04 7.03 6.90 2yv6A1 ASN 182 HD22 -0.04 0.07 0.06 -0.04 7.74 7.79 2yv6A1 LEU 183 H -0.16 0.40 -0.44 -0.55 8.37 7.62 2yv6A1 LEU 183 HA -0.09 0.06 0.53 -0.75 4.35 4.09 2yv6A1 LEU 183 HB2 -0.12 0.10 0.07 -0.04 1.64 1.64 2yv6A1 LEU 183 HB3 -0.07 -0.08 0.02 -0.04 1.64 1.47 2yv6A1 LEU 183 HG -0.57 0.04 0.10 -0.04 1.64 1.17 2yv6A1 LEU 183 HD13 -0.35 -0.04 -0.01 -0.04 0.93 0.49 2yv6A1 LEU 183 HD23 -0.38 -0.01 -0.11 -0.04 0.89 0.35 2yv6A1 GLY 184 H -0.05 0.25 -0.20 -0.55 8.43 7.88 2yv6A1 GLY 184 HA2 -0.01 0.23 0.72 -0.51 4.01 4.44 2yv6A1 GLY 184 HA3 -0.02 0.02 0.14 -0.51 4.01 3.65