============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 8 1.000 5.042 40.014 17.705 -99.200 -91.000 TYR 22 0.840 0.912 33.866 4.553 -99.200 -91.000 TYR 28 0.840 16.622 38.965 9.682 -99.200 -91.000 PHE 35 1.000 7.375 38.351 5.247 -99.200 -91.000 TYR 39 0.840 -2.115 30.518 0.240 -99.200 -91.000 TYR 73 0.840 -2.446 21.591 12.443 -99.200 -91.000 TRP 81 1.040 0.738 15.128 18.005 -99.200 -91.000 TRP6 81 1.020 0.497 12.813 17.605 -99.200 -91.000 HIS 83 0.900 11.892 14.265 19.835 -99.200 -91.000 TRP 85 1.040 3.696 14.027 13.338 -99.200 -91.000 TRP6 85 1.020 2.975 16.270 13.373 -99.200 -91.000 TRP 90 1.040 8.927 14.229 8.587 -99.200 -91.000 TRP6 90 1.020 7.892 15.992 9.745 -99.200 -91.000 TRP 104 1.040 2.568 19.754 10.556 -99.200 -91.000 TRP6 104 1.020 3.024 21.129 12.429 -99.200 -91.000 HIS 114 0.900 16.465 30.594 12.149 -99.200 -91.000 TRP 118 1.040 8.422 27.237 19.609 -99.200 -91.000 TRP6 118 1.020 7.643 27.584 17.415 -99.200 -91.000 TRP 120 1.040 3.143 27.660 22.541 -99.200 -91.000 TRP6 120 1.020 3.370 27.509 20.180 -99.200 -91.000 HIS 124 0.900 -8.610 35.443 26.478 -99.200 -91.000 HIS 127 0.900 2.235 40.303 23.672 -99.200 -91.000 HIS 134 0.900 -8.014 37.216 13.864 -99.200 -91.000 TYR 151 0.840 -7.561 21.066 1.509 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yv0X1 MET 1 HA -0.00 -0.12 0.16 -0.75 4.52 3.79 2yv0X1 MET 1 HB2 -0.01 -0.07 0.06 -0.04 2.15 2.09 2yv0X1 MET 1 HB3 -0.01 -0.01 0.03 -0.04 2.03 1.99 2yv0X1 MET 1 HG2 -0.01 -0.03 0.00 -0.04 2.63 2.55 2yv0X1 MET 1 HG3 -0.01 0.14 -0.20 -0.04 2.56 2.45 2yv0X1 MET 1 HE3 -0.03 0.02 -0.05 -0.04 2.10 1.99 2yv0X1 LEU 2 H 0.00 0.03 0.07 -0.55 8.37 7.92 2yv0X1 LEU 2 HA -0.00 -0.02 0.65 -0.75 4.35 4.23 2yv0X1 LEU 2 HB2 0.01 -0.04 0.10 -0.04 1.64 1.67 2yv0X1 LEU 2 HB3 0.00 0.11 0.07 -0.04 1.64 1.78 2yv0X1 LEU 2 HG 0.01 -0.01 0.10 -0.04 1.64 1.70 2yv0X1 LEU 2 HD13 0.03 -0.00 0.04 -0.04 0.93 0.95 2yv0X1 LEU 2 HD23 0.00 0.00 0.07 -0.04 0.89 0.92 2yv0X1 LYS 3 H -0.01 0.06 0.16 -0.55 8.42 8.08 2yv0X1 LYS 3 HA 0.00 0.19 0.72 -0.75 4.32 4.48 2yv0X1 LYS 3 HB2 -0.01 -0.05 0.07 -0.04 1.87 1.85 2yv0X1 LYS 3 HB3 -0.00 -0.01 0.17 -0.04 1.79 1.91 2yv0X1 LYS 3 HG2 -0.00 0.04 0.03 -0.04 1.46 1.48 2yv0X1 LYS 3 HG3 -0.00 -0.04 0.03 -0.04 1.46 1.40 2yv0X1 LYS 3 HD2 -0.00 0.10 -0.35 -0.04 1.69 1.39 2yv0X1 LYS 3 HD3 -0.00 0.10 -0.07 -0.04 1.68 1.67 2yv0X1 LYS 3 HE2 -0.00 -0.04 0.01 -0.04 2.99 2.92 2yv0X1 LYS 3 HE3 -0.00 -0.03 0.05 -0.04 2.99 2.96 2yv0X1 GLN 4 H -0.01 0.06 -0.02 -0.55 8.47 7.95 2yv0X1 GLN 4 HA -0.03 0.24 0.64 -0.75 4.36 4.46 2yv0X1 GLN 4 HB2 -0.05 -0.10 -0.05 -0.04 2.15 1.91 2yv0X1 GLN 4 HB3 -0.07 0.09 -0.05 -0.04 2.02 1.95 2yv0X1 GLN 4 HG2 -0.04 0.09 -0.01 -0.04 2.40 2.40 2yv0X1 GLN 4 HG3 -0.03 -0.09 -0.14 -0.04 2.39 2.09 2yv0X1 GLN 4 HE21 -0.07 -0.02 -0.05 -0.04 6.97 6.78 2yv0X1 GLN 4 HE22 -0.05 -0.05 -0.06 -0.04 7.69 7.49 2yv0X1 VAL 5 H -0.05 0.69 0.35 -0.55 8.24 8.68 2yv0X1 VAL 5 HA 0.01 0.22 0.79 -0.75 4.13 4.40 2yv0X1 VAL 5 HB -0.13 -0.00 0.13 -0.04 2.12 2.08 2yv0X1 VAL 5 HG13 -0.15 0.02 -0.18 -0.04 0.97 0.63 2yv0X1 VAL 5 HG23 0.05 -0.01 0.05 -0.04 0.95 1.00 2yv0X1 GLU 6 H -0.02 0.36 0.38 -0.55 8.60 8.78 2yv0X1 GLU 6 HA -0.23 0.27 1.13 -0.75 4.29 4.71 2yv0X1 GLU 6 HB2 0.06 -0.08 0.19 -0.04 2.09 2.22 2yv0X1 GLU 6 HB3 -0.22 -0.01 0.05 -0.04 1.99 1.77 2yv0X1 GLU 6 HG2 -0.10 0.03 -0.06 -0.04 2.34 2.16 2yv0X1 GLU 6 HG3 -0.02 0.09 -0.10 -0.04 2.34 2.27 2yv0X1 ILE 7 H -0.39 0.69 0.46 -0.55 8.25 8.46 2yv0X1 ILE 7 HA -0.04 0.40 1.10 -0.75 4.18 4.88 2yv0X1 ILE 7 HB -0.23 -0.06 0.07 -0.04 1.89 1.63 2yv0X1 ILE 7 HG12 -0.07 0.05 -0.03 -0.04 1.49 1.40 2yv0X1 ILE 7 HG13 -0.16 -0.07 -0.55 -0.04 1.21 0.38 2yv0X1 ILE 7 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.67 2yv0X1 ILE 7 HD13 -0.20 0.00 -0.24 -0.04 0.88 0.40 2yv0X1 PHE 8 H 0.22 0.66 0.45 -0.55 8.34 9.12 2yv0X1 PHE 8 HA 0.05 0.33 1.03 -0.75 4.62 5.28 2yv0X1 PHE 8 HB2 0.07 -0.05 0.08 -0.04 3.15 3.21 2yv0X1 PHE 8 HB3 0.08 -0.03 -0.02 -0.04 3.06 3.05 2yv0X1 PHE 8 HD2 0.07 0.05 -0.07 -0.04 7.28 7.29 2yv0X1 PHE 8 HE2 0.00 0.01 -0.08 -0.04 7.38 7.28 2yv0X1 PHE 8 HZ -0.07 0.03 -0.04 -0.04 7.32 7.20 2yv0X1 THR 9 H 0.21 0.44 0.40 -0.55 8.28 8.78 2yv0X1 THR 9 HA 0.19 0.33 1.22 -0.75 4.39 5.37 2yv0X1 THR 9 HB 0.14 -0.01 -0.04 -0.04 4.32 4.37 2yv0X1 THR 9 HG23 0.09 0.01 -0.37 -0.04 1.22 0.90 2yv0X1 ASP 10 H 0.19 0.72 0.44 -0.55 8.40 9.20 2yv0X1 ASP 10 HA 0.16 -0.03 0.75 -0.75 4.63 4.76 2yv0X1 ASP 10 HB2 0.18 0.02 -0.26 -0.04 2.71 2.61 2yv0X1 ASP 10 HB3 0.18 0.08 -0.26 -0.04 2.70 2.65 2yv0X1 GLY 11 H 0.14 0.15 0.20 -0.55 8.43 8.38 2yv0X1 GLY 11 HA2 0.15 0.33 0.93 -0.51 4.01 4.91 2yv0X1 GLY 11 HA3 0.10 -0.09 0.09 -0.51 4.01 3.60 2yv0X1 SER 12 H 0.09 0.81 0.37 -0.55 8.46 9.18 2yv0X1 SER 12 HA 0.09 0.09 0.83 -0.75 4.49 4.75 2yv0X1 SER 12 HB2 0.11 -0.00 -0.32 -0.04 3.95 3.70 2yv0X1 SER 12 HB3 0.03 0.07 -0.24 -0.04 3.93 3.76 2yv0X1 CYS 13 H 0.04 0.26 0.07 -0.55 8.50 8.32 2yv0X1 CYS 13 HA 0.00 0.26 0.54 -0.75 4.58 4.63 2yv0X1 CYS 13 HB2 -0.02 0.05 -0.39 -0.04 2.97 2.57 2yv0X1 CYS 13 HB3 -0.03 -0.19 -0.12 -0.04 2.97 2.60 2yv0X1 LEU 14 H -0.00 0.31 0.13 -0.55 8.37 8.26 2yv0X1 LEU 14 HA 0.01 0.05 0.44 -0.75 4.35 4.10 2yv0X1 LEU 14 HB2 0.00 0.03 0.02 -0.04 1.64 1.65 2yv0X1 LEU 14 HB3 0.01 -0.02 0.09 -0.04 1.64 1.68 2yv0X1 LEU 14 HG -0.00 0.02 0.04 -0.04 1.64 1.66 2yv0X1 LEU 14 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.89 2yv0X1 LEU 14 HD23 -0.01 0.02 0.14 -0.04 0.89 1.00 2yv0X1 GLY 15 H -0.02 0.07 -0.05 -0.55 8.43 7.88 2yv0X1 GLY 15 HA2 -0.02 0.14 0.37 -0.51 4.01 3.99 2yv0X1 GLY 15 HA3 -0.03 0.11 0.03 -0.51 4.01 3.62 2yv0X1 ASN 16 H -0.02 0.26 -0.07 -0.55 8.53 8.15 2yv0X1 ASN 16 HA -0.07 0.05 0.76 -0.75 4.76 4.75 2yv0X1 ASN 16 HB2 -0.02 0.03 -0.11 -0.04 2.88 2.74 2yv0X1 ASN 16 HB3 -0.01 0.03 0.16 -0.04 2.79 2.93 2yv0X1 ASN 16 HD21 0.02 -0.01 -0.07 -0.04 7.03 6.92 2yv0X1 ASN 16 HD22 -0.04 -0.01 0.03 -0.04 7.74 7.68 2yv0X1 PRO 17 HA -0.16 0.18 0.17 -0.51 4.44 4.12 2yv0X1 PRO 17 HB2 -0.34 -0.02 -0.12 -0.04 2.28 1.76 2yv0X1 PRO 17 HB3 -0.61 -0.05 -0.11 -0.04 2.02 1.21 2yv0X1 PRO 17 HG2 -0.03 0.03 -0.07 -0.04 2.03 1.92 2yv0X1 PRO 17 HG3 0.07 0.02 -0.03 -0.04 2.03 2.05 2yv0X1 PRO 17 HD2 0.02 0.08 0.20 -0.04 3.68 3.95 2yv0X1 PRO 17 HD3 0.10 0.12 0.29 -0.04 3.65 4.13 2yv0X1 GLY 18 H -0.13 0.54 0.13 -0.55 8.43 8.42 2yv0X1 GLY 18 HA2 -0.04 0.18 0.46 -0.51 4.01 4.09 2yv0X1 GLY 18 HA3 -0.04 -0.07 0.43 -0.51 4.01 3.82 2yv0X1 PRO 19 HA 0.00 0.26 0.54 -0.51 4.44 4.74 2yv0X1 PRO 19 HB2 -0.00 0.14 0.14 -0.04 2.28 2.51 2yv0X1 PRO 19 HB3 -0.00 0.07 0.20 -0.04 2.02 2.25 2yv0X1 PRO 19 HG2 -0.01 0.01 0.16 -0.04 2.03 2.16 2yv0X1 PRO 19 HG3 -0.01 0.08 0.19 -0.04 2.03 2.26 2yv0X1 PRO 19 HD2 -0.02 -0.04 0.28 -0.04 3.68 3.86 2yv0X1 PRO 19 HD3 -0.02 0.12 0.30 -0.04 3.65 4.01 2yv0X1 GLY 20 H 0.05 0.56 0.38 -0.55 8.43 8.87 2yv0X1 GLY 20 HA2 0.02 0.12 0.89 -0.51 4.01 4.52 2yv0X1 GLY 20 HA3 0.02 -0.08 0.34 -0.51 4.01 3.77 2yv0X1 GLY 21 H 0.05 0.73 0.44 -0.55 8.43 9.11 2yv0X1 GLY 21 HA2 0.13 0.15 0.77 -0.51 4.01 4.55 2yv0X1 GLY 21 HA3 0.01 0.09 0.45 -0.51 4.01 4.06 2yv0X1 TYR 22 H -0.18 0.56 0.43 -0.55 8.29 8.55 2yv0X1 TYR 22 HA 0.07 0.19 1.08 -0.75 4.56 5.15 2yv0X1 TYR 22 HB2 0.06 0.05 0.23 -0.04 3.06 3.36 2yv0X1 TYR 22 HB3 0.05 -0.08 0.03 -0.04 2.98 2.94 2yv0X1 TYR 22 HD2 0.15 -0.01 -0.26 -0.04 7.15 6.99 2yv0X1 TYR 22 HE2 0.22 0.00 -0.23 -0.04 6.85 6.80 2yv0X1 ALA 23 H 0.27 0.63 0.46 -0.55 8.40 9.21 2yv0X1 ALA 23 HA 0.18 0.36 0.83 -0.75 4.34 4.96 2yv0X1 ALA 23 HB3 0.08 0.01 0.04 -0.04 1.41 1.51 2yv0X1 ALA 24 H 0.29 0.66 0.44 -0.55 8.40 9.24 2yv0X1 ALA 24 HA 0.22 0.24 1.03 -0.75 4.34 5.07 2yv0X1 ALA 24 HB3 0.22 -0.01 0.04 -0.04 1.41 1.62 2yv0X1 ILE 25 H 0.25 0.54 0.42 -0.55 8.25 8.92 2yv0X1 ILE 25 HA 0.15 0.35 1.10 -0.75 4.18 5.02 2yv0X1 ILE 25 HB 0.26 -0.11 0.14 -0.04 1.89 2.14 2yv0X1 ILE 25 HG12 0.04 0.07 -0.03 -0.04 1.49 1.54 2yv0X1 ILE 25 HG13 0.10 -0.07 -0.32 -0.04 1.21 0.89 2yv0X1 ILE 25 HG23 0.10 0.01 -0.16 -0.04 0.93 0.84 2yv0X1 ILE 25 HD13 -0.04 -0.01 -0.06 -0.04 0.88 0.73 2yv0X1 LEU 26 H 0.14 0.75 0.35 -0.55 8.37 9.06 2yv0X1 LEU 26 HA 0.11 0.29 1.07 -0.75 4.35 5.06 2yv0X1 LEU 26 HB2 0.20 -0.02 -0.07 -0.04 1.64 1.71 2yv0X1 LEU 26 HB3 0.25 -0.04 0.13 -0.04 1.64 1.94 2yv0X1 LEU 26 HG 0.16 -0.07 -0.37 -0.04 1.64 1.33 2yv0X1 LEU 26 HD13 -0.09 0.03 -0.13 -0.04 0.93 0.71 2yv0X1 LEU 26 HD23 0.12 0.03 -0.10 -0.04 0.89 0.89 2yv0X1 ARG 27 H 0.09 0.71 0.38 -0.55 8.46 9.09 2yv0X1 ARG 27 HA 0.09 0.35 1.08 -0.75 4.34 5.11 2yv0X1 ARG 27 HB2 0.08 -0.10 0.32 -0.04 1.90 2.16 2yv0X1 ARG 27 HB3 0.07 -0.00 0.09 -0.04 1.80 1.91 2yv0X1 ARG 27 HG2 0.08 0.06 0.00 -0.04 1.67 1.77 2yv0X1 ARG 27 HG3 0.16 -0.05 -0.12 -0.04 1.67 1.62 2yv0X1 ARG 27 HD2 0.15 -0.03 0.01 -0.04 3.22 3.30 2yv0X1 ARG 27 HD3 0.06 0.02 -0.01 -0.04 3.22 3.25 2yv0X1 TYR 28 H 0.13 0.69 0.27 -0.55 8.29 8.83 2yv0X1 TYR 28 HA -0.01 0.06 0.79 -0.75 4.56 4.65 2yv0X1 TYR 28 HB2 0.00 0.03 -0.36 -0.04 3.06 2.69 2yv0X1 TYR 28 HB3 0.03 0.02 -0.08 -0.04 2.98 2.91 2yv0X1 TYR 28 HD2 0.01 -0.02 -0.03 -0.04 7.15 7.08 2yv0X1 TYR 28 HE2 0.01 0.09 0.02 -0.04 6.85 6.93 2yv0X1 ARG 29 H -0.10 0.21 0.15 -0.55 8.46 8.16 2yv0X1 ARG 29 HA -0.17 0.08 0.35 -0.75 4.34 3.85 2yv0X1 ARG 29 HB2 -0.32 0.15 -0.01 -0.04 1.90 1.67 2yv0X1 ARG 29 HB3 -0.21 0.02 0.22 -0.04 1.80 1.79 2yv0X1 ARG 29 HG2 -0.42 0.03 0.04 -0.04 1.67 1.28 2yv0X1 ARG 29 HG3 -1.48 -0.08 -0.12 -0.04 1.67 -0.05 2yv0X1 ARG 29 HD2 -0.55 0.03 -0.06 -0.04 3.22 2.60 2yv0X1 ARG 29 HD3 -0.26 0.00 0.00 -0.04 3.22 2.93 2yv0X1 GLY 30 H -0.02 0.05 -0.25 -0.55 8.43 7.66 2yv0X1 GLY 30 HA2 -0.01 -0.04 0.27 -0.51 4.01 3.72 2yv0X1 GLY 30 HA3 -0.03 0.13 0.44 -0.51 4.01 4.04 2yv0X1 ARG 31 H -0.01 0.32 -0.32 -0.55 8.46 7.90 2yv0X1 ARG 31 HA -0.00 0.14 0.87 -0.75 4.34 4.60 2yv0X1 ARG 31 HB2 0.00 0.12 0.03 -0.04 1.90 2.02 2yv0X1 ARG 31 HB3 -0.01 -0.04 0.01 -0.04 1.80 1.73 2yv0X1 ARG 31 HG2 -0.03 0.01 -0.61 -0.04 1.67 1.00 2yv0X1 ARG 31 HG3 -0.05 0.13 -0.11 -0.04 1.67 1.60 2yv0X1 ARG 31 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.11 2yv0X1 ARG 31 HD3 -0.03 0.01 -0.02 -0.04 3.22 3.13 2yv0X1 GLU 32 H 0.00 0.19 0.14 -0.55 8.60 8.39 2yv0X1 GLU 32 HA 0.05 0.35 1.11 -0.75 4.29 5.04 2yv0X1 GLU 32 HB2 0.02 -0.03 0.02 -0.04 2.09 2.06 2yv0X1 GLU 32 HB3 -0.00 -0.02 0.18 -0.04 1.99 2.12 2yv0X1 GLU 32 HG2 0.01 0.04 -0.24 -0.04 2.34 2.11 2yv0X1 GLU 32 HG3 0.05 0.00 -0.08 -0.04 2.34 2.28 2yv0X1 LYS 33 H 0.04 0.65 0.29 -0.55 8.42 8.85 2yv0X1 LYS 33 HA -0.14 0.12 0.84 -0.75 4.32 4.39 2yv0X1 LYS 33 HB2 0.03 0.01 0.13 -0.04 1.87 2.00 2yv0X1 LYS 33 HB3 -0.53 0.01 -0.05 -0.04 1.79 1.18 2yv0X1 LYS 33 HG2 -0.09 0.01 -0.00 -0.04 1.46 1.34 2yv0X1 LYS 33 HG3 0.02 -0.02 -0.10 -0.04 1.46 1.31 2yv0X1 LYS 33 HD2 0.23 0.01 -0.05 -0.04 1.69 1.83 2yv0X1 LYS 33 HD3 0.15 0.00 -0.04 -0.04 1.68 1.75 2yv0X1 LYS 33 HE2 0.11 0.00 -0.05 -0.04 2.99 3.01 2yv0X1 LYS 33 HE3 0.20 0.06 -0.03 -0.04 2.99 3.18 2yv0X1 THR 34 H -0.28 0.27 0.20 -0.55 8.28 7.93 2yv0X1 THR 34 HA -0.01 0.30 1.17 -0.75 4.39 5.10 2yv0X1 THR 34 HB -0.08 -0.01 0.12 -0.04 4.32 4.32 2yv0X1 THR 34 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.09 2yv0X1 PHE 35 H 0.26 0.65 0.38 -0.55 8.34 9.07 2yv0X1 PHE 35 HA 0.06 0.21 0.98 -0.75 4.62 5.12 2yv0X1 PHE 35 HB2 0.22 -0.09 0.05 -0.04 3.15 3.29 2yv0X1 PHE 35 HB3 0.23 0.01 -0.05 -0.04 3.06 3.21 2yv0X1 PHE 35 HD2 0.09 0.01 -0.12 -0.04 7.28 7.22 2yv0X1 PHE 35 HE2 0.05 0.01 -0.12 -0.04 7.38 7.28 2yv0X1 PHE 35 HZ 0.05 0.05 -0.08 -0.04 7.32 7.29 2yv0X1 SER 36 H 0.07 0.36 0.22 -0.55 8.46 8.56 2yv0X1 SER 36 HA -0.28 0.21 0.61 -0.75 4.49 4.27 2yv0X1 SER 36 HB2 -0.10 0.11 0.14 -0.04 3.95 4.07 2yv0X1 SER 36 HB3 -0.01 -0.04 -0.16 -0.04 3.93 3.68 2yv0X1 ALA 37 H -0.73 0.43 0.32 -0.55 8.40 7.88 2yv0X1 ALA 37 HA -0.20 0.14 0.53 -0.75 4.34 4.05 2yv0X1 ALA 37 HB3 -0.21 0.02 0.02 -0.04 1.41 1.20 2yv0X1 GLY 38 H -0.18 0.21 0.25 -0.55 8.43 8.17 2yv0X1 GLY 38 HA2 0.03 0.22 1.08 -0.51 4.01 4.82 2yv0X1 GLY 38 HA3 -0.06 0.37 0.24 -0.51 4.01 4.05 2yv0X1 TYR 39 H 0.18 0.82 0.35 -0.55 8.29 9.09 2yv0X1 TYR 39 HA -0.01 0.22 0.96 -0.75 4.56 4.99 2yv0X1 TYR 39 HB2 -0.01 -0.03 -0.04 -0.04 3.06 2.94 2yv0X1 TYR 39 HB3 -0.01 -0.08 -0.16 -0.04 2.98 2.68 2yv0X1 TYR 39 HD2 0.04 -0.01 -0.51 -0.04 7.15 6.62 2yv0X1 TYR 39 HE2 0.21 0.07 -0.22 -0.04 6.85 6.86 2yv0X1 THR 40 H 0.06 0.54 0.24 -0.55 8.28 8.57 2yv0X1 THR 40 HA 0.01 0.12 0.34 -0.75 4.39 4.11 2yv0X1 THR 40 HB 0.03 -0.08 0.14 -0.04 4.32 4.37 2yv0X1 THR 40 HG23 -0.00 0.08 -0.08 -0.04 1.22 1.18 2yv0X1 ARG 41 H 0.05 0.02 -0.20 -0.55 8.46 7.78 2yv0X1 ARG 41 HA -0.07 0.16 0.56 -0.75 4.34 4.24 2yv0X1 ARG 41 HB2 -0.01 0.07 -0.34 -0.04 1.90 1.58 2yv0X1 ARG 41 HB3 0.01 -0.06 0.03 -0.04 1.80 1.74 2yv0X1 ARG 41 HG2 -0.11 -0.04 -0.23 -0.04 1.67 1.24 2yv0X1 ARG 41 HG3 -0.08 0.03 -0.18 -0.04 1.67 1.41 2yv0X1 ARG 41 HD2 0.02 0.03 -0.09 -0.04 3.22 3.14 2yv0X1 ARG 41 HD3 0.05 -0.02 -0.07 -0.04 3.22 3.14 2yv0X1 THR 42 H -0.17 0.70 0.21 -0.55 8.28 8.48 2yv0X1 THR 42 HA -0.45 0.10 0.63 -0.75 4.39 3.91 2yv0X1 THR 42 HB -0.12 0.00 -0.36 -0.04 4.32 3.81 2yv0X1 THR 42 HG23 -0.06 0.05 -0.17 -0.04 1.22 1.00 2yv0X1 THR 43 H -0.20 0.11 0.15 -0.55 8.28 7.79 2yv0X1 THR 43 HA -0.14 0.41 0.82 -0.75 4.39 4.72 2yv0X1 THR 43 HB -0.11 0.01 0.15 -0.04 4.32 4.33 2yv0X1 THR 43 HG23 -0.17 0.05 -0.18 -0.04 1.22 0.88 2yv0X1 ASN 44 H -0.07 0.39 0.12 -0.55 8.53 8.42 2yv0X1 ASN 44 HA -0.02 0.11 0.24 -0.75 4.76 4.33 2yv0X1 ASN 44 HB2 -0.01 0.25 0.13 -0.04 2.88 3.21 2yv0X1 ASN 44 HB3 -0.04 -0.02 0.14 -0.04 2.79 2.83 2yv0X1 ASN 44 HD21 0.05 -0.09 -0.10 -0.04 7.03 6.84 2yv0X1 ASN 44 HD22 -0.03 -0.03 -0.22 -0.04 7.74 7.43 2yv0X1 ASN 45 H -0.17 0.18 -0.14 -0.55 8.53 7.86 2yv0X1 ASN 45 HA -0.16 -0.01 0.27 -0.75 4.76 4.10 2yv0X1 ASN 45 HB2 -0.47 0.02 0.03 -0.04 2.88 2.42 2yv0X1 ASN 45 HB3 -1.62 0.05 -0.05 -0.04 2.79 1.13 2yv0X1 ASN 45 HD21 -0.19 0.08 0.00 -0.04 7.03 6.88 2yv0X1 ASN 45 HD22 -0.47 0.05 -0.01 -0.04 7.74 7.27 2yv0X1 ARG 46 H -0.16 0.08 -0.33 -0.55 8.46 7.50 2yv0X1 ARG 46 HA -0.16 0.07 0.39 -0.75 4.34 3.89 2yv0X1 ARG 46 HB2 -0.14 -0.04 0.10 -0.04 1.90 1.77 2yv0X1 ARG 46 HB3 -0.16 0.04 0.00 -0.04 1.80 1.64 2yv0X1 ARG 46 HG2 -0.09 0.01 -0.02 -0.04 1.67 1.53 2yv0X1 ARG 46 HG3 -0.09 -0.05 -0.02 -0.04 1.67 1.46 2yv0X1 ARG 46 HD2 0.13 0.05 -0.01 -0.04 3.22 3.34 2yv0X1 ARG 46 HD3 0.06 -0.01 0.00 -0.04 3.22 3.23 2yv0X1 MET 47 H -0.09 0.47 -0.23 -0.55 8.47 8.08 2yv0X1 MET 47 HA -0.04 0.04 0.39 -0.75 4.52 4.15 2yv0X1 MET 47 HB2 0.01 0.05 0.10 -0.04 2.15 2.27 2yv0X1 MET 47 HB3 0.10 0.10 0.06 -0.04 2.03 2.25 2yv0X1 MET 47 HG2 -0.07 0.03 -0.05 -0.04 2.63 2.50 2yv0X1 MET 47 HG3 0.03 0.12 -0.02 -0.04 2.56 2.65 2yv0X1 MET 47 HE3 -0.50 -0.04 -0.25 -0.04 2.10 1.28 2yv0X1 GLU 48 H -0.00 0.54 -0.15 -0.55 8.60 8.45 2yv0X1 GLU 48 HA 0.08 0.00 0.37 -0.75 4.29 3.99 2yv0X1 GLU 48 HB2 0.10 0.17 0.11 -0.04 2.09 2.43 2yv0X1 GLU 48 HB3 0.12 -0.09 -0.02 -0.04 1.99 1.96 2yv0X1 GLU 48 HG2 0.11 -0.06 0.09 -0.04 2.34 2.43 2yv0X1 GLU 48 HG3 0.06 0.29 0.03 -0.04 2.34 2.68 2yv0X1 LEU 49 H -0.09 0.40 -0.23 -0.55 8.37 7.90 2yv0X1 LEU 49 HA -0.16 0.04 0.47 -0.75 4.35 3.94 2yv0X1 LEU 49 HB2 -0.26 0.10 0.08 -0.04 1.64 1.52 2yv0X1 LEU 49 HB3 -0.38 0.02 -0.07 -0.04 1.64 1.17 2yv0X1 LEU 49 HG -0.20 0.17 -0.01 -0.04 1.64 1.56 2yv0X1 LEU 49 HD13 -0.96 -0.01 -0.14 -0.04 0.93 -0.23 2yv0X1 LEU 49 HD23 -0.88 -0.02 -0.12 -0.04 0.89 -0.17 2yv0X1 MET 50 H -0.17 0.48 -0.14 -0.55 8.47 8.10 2yv0X1 MET 50 HA -0.25 0.02 0.23 -0.75 4.52 3.77 2yv0X1 MET 50 HB2 -0.24 0.04 0.05 -0.04 2.15 1.96 2yv0X1 MET 50 HB3 -0.29 0.06 0.02 -0.04 2.03 1.78 2yv0X1 MET 50 HG2 -0.13 -0.01 -0.11 -0.04 2.63 2.35 2yv0X1 MET 50 HG3 -0.87 0.00 -0.20 -0.04 2.56 1.46 2yv0X1 MET 50 HE3 -0.16 -0.01 -0.06 -0.04 2.10 1.82 2yv0X1 ALA 51 H -0.13 0.49 -0.27 -0.55 8.40 7.94 2yv0X1 ALA 51 HA -0.31 0.03 0.35 -0.75 4.34 3.64 2yv0X1 ALA 51 HB3 0.13 0.05 0.06 -0.04 1.41 1.61 2yv0X1 ALA 52 H -0.02 0.32 -0.27 -0.55 8.40 7.88 2yv0X1 ALA 52 HA 0.01 0.03 0.40 -0.75 4.34 4.02 2yv0X1 ALA 52 HB3 0.13 0.02 0.03 -0.04 1.41 1.55 2yv0X1 ILE 53 H -0.12 0.52 -0.17 -0.55 8.25 7.93 2yv0X1 ILE 53 HA -0.05 0.05 0.29 -0.75 4.18 3.72 2yv0X1 ILE 53 HB -0.18 0.05 0.10 -0.04 1.89 1.82 2yv0X1 ILE 53 HG12 -0.06 0.01 -0.21 -0.04 1.49 1.19 2yv0X1 ILE 53 HG13 -0.09 0.04 -0.03 -0.04 1.21 1.09 2yv0X1 ILE 53 HG23 -0.10 0.00 -0.25 -0.04 0.93 0.53 2yv0X1 ILE 53 HD13 -0.15 -0.01 -0.16 -0.04 0.88 0.52 2yv0X1 VAL 54 H -0.27 0.59 -0.18 -0.55 8.24 7.84 2yv0X1 VAL 54 HA -0.25 0.04 0.29 -0.75 4.13 3.47 2yv0X1 VAL 54 HB -0.37 0.06 0.05 -0.04 2.12 1.82 2yv0X1 VAL 54 HG13 -0.59 -0.01 -0.18 -0.04 0.97 0.15 2yv0X1 VAL 54 HG23 -0.26 0.01 -0.04 -0.04 0.95 0.61 2yv0X1 ALA 55 H -0.21 0.43 -0.22 -0.55 8.40 7.86 2yv0X1 ALA 55 HA -0.29 0.03 0.37 -0.75 4.34 3.69 2yv0X1 ALA 55 HB3 -0.03 -0.01 -0.00 -0.04 1.41 1.33 2yv0X1 LEU 56 H -0.12 0.57 -0.17 -0.55 8.37 8.11 2yv0X1 LEU 56 HA -0.20 -0.00 0.35 -0.75 4.35 3.75 2yv0X1 LEU 56 HB2 -0.03 0.06 0.06 -0.04 1.64 1.68 2yv0X1 LEU 56 HB3 0.00 0.16 -0.05 -0.04 1.64 1.70 2yv0X1 LEU 56 HG -0.10 -0.05 -0.03 -0.04 1.64 1.42 2yv0X1 LEU 56 HD13 0.06 -0.03 -0.20 -0.04 0.93 0.73 2yv0X1 LEU 56 HD23 -0.20 -0.01 -0.09 -0.04 0.89 0.55 2yv0X1 GLU 57 H -0.12 0.46 -0.27 -0.55 8.60 8.13 2yv0X1 GLU 57 HA -0.02 0.09 0.30 -0.75 4.29 3.90 2yv0X1 GLU 57 HB2 -0.11 0.05 0.07 -0.04 2.09 2.06 2yv0X1 GLU 57 HB3 -0.04 -0.06 0.02 -0.04 1.99 1.87 2yv0X1 GLU 57 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.26 2yv0X1 GLU 57 HG3 -0.05 0.10 0.03 -0.04 2.34 2.38 2yv0X1 ALA 58 H -0.13 0.30 -0.53 -0.55 8.40 7.49 2yv0X1 ALA 58 HA 0.03 0.02 0.45 -0.75 4.34 4.08 2yv0X1 ALA 58 HB3 0.07 0.01 0.03 -0.04 1.41 1.48 2yv0X1 LEU 59 H -0.17 0.41 -0.37 -0.55 8.37 7.70 2yv0X1 LEU 59 HA -0.54 -0.06 0.64 -0.75 4.35 3.65 2yv0X1 LEU 59 HB2 -0.19 0.18 0.11 -0.04 1.64 1.69 2yv0X1 LEU 59 HB3 -0.29 -0.03 0.01 -0.04 1.64 1.29 2yv0X1 LEU 59 HG -0.40 0.12 0.03 -0.04 1.64 1.36 2yv0X1 LEU 59 HD13 -0.72 -0.02 -0.06 -0.04 0.93 0.09 2yv0X1 LEU 59 HD23 -0.96 -0.03 -0.11 -0.04 0.89 -0.25 2yv0X1 LYS 60 H 0.20 0.04 0.15 -0.55 8.42 8.25 2yv0X1 LYS 60 HA 0.08 0.27 0.68 -0.75 4.32 4.59 2yv0X1 LYS 60 HB2 0.17 -0.05 0.07 -0.04 1.87 2.01 2yv0X1 LYS 60 HB3 0.09 -0.04 0.13 -0.04 1.79 1.93 2yv0X1 LYS 60 HG2 0.19 0.12 -0.03 -0.04 1.46 1.71 2yv0X1 LYS 60 HG3 0.11 -0.08 -0.01 -0.04 1.46 1.44 2yv0X1 LYS 60 HD2 0.06 -0.08 -0.07 -0.04 1.69 1.56 2yv0X1 LYS 60 HD3 0.07 0.20 -0.66 -0.04 1.68 1.24 2yv0X1 LYS 60 HE2 0.10 0.14 -0.05 -0.04 2.99 3.14 2yv0X1 LYS 60 HE3 0.08 -0.13 -0.04 -0.04 2.99 2.86 2yv0X1 GLU 61 H 0.15 0.24 -0.02 -0.55 8.60 8.42 2yv0X1 GLU 61 HA 0.06 0.13 0.49 -0.75 4.29 4.21 2yv0X1 GLU 61 HB2 0.06 0.04 0.13 -0.04 2.09 2.28 2yv0X1 GLU 61 HB3 0.07 0.05 -0.10 -0.04 1.99 1.96 2yv0X1 GLU 61 HG2 0.12 0.15 -0.28 -0.04 2.34 2.28 2yv0X1 GLU 61 HG3 0.08 -0.01 -0.06 -0.04 2.34 2.31 2yv0X1 PRO 62 HA 0.03 0.02 0.42 -0.51 4.44 4.40 2yv0X1 PRO 62 HB2 0.02 -0.06 0.09 -0.04 2.28 2.29 2yv0X1 PRO 62 HB3 -0.03 0.37 0.18 -0.04 2.02 2.50 2yv0X1 PRO 62 HG2 -0.01 0.00 0.11 -0.04 2.03 2.09 2yv0X1 PRO 62 HG3 -0.05 0.05 0.10 -0.04 2.03 2.09 2yv0X1 PRO 62 HD2 0.03 0.07 0.20 -0.04 3.68 3.94 2yv0X1 PRO 62 HD3 0.01 0.13 0.17 -0.04 3.65 3.92 2yv0X1 CYS 63 H 0.66 0.17 0.14 -0.55 8.50 8.93 2yv0X1 CYS 63 HA 0.07 0.19 0.93 -0.75 4.58 5.02 2yv0X1 CYS 63 HB2 -0.19 -0.01 -0.08 -0.04 2.97 2.64 2yv0X1 CYS 63 HB3 -0.05 -0.01 -0.03 -0.04 2.97 2.84 2yv0X1 GLU 64 H -0.00 0.20 0.21 -0.55 8.60 8.46 2yv0X1 GLU 64 HA -0.03 0.22 0.88 -0.75 4.29 4.60 2yv0X1 GLU 64 HB2 -0.02 0.01 0.26 -0.04 2.09 2.31 2yv0X1 GLU 64 HB3 -0.04 0.01 0.11 -0.04 1.99 2.04 2yv0X1 GLU 64 HG2 -0.01 0.02 0.07 -0.04 2.34 2.37 2yv0X1 GLU 64 HG3 0.00 -0.04 -0.10 -0.04 2.34 2.16 2yv0X1 VAL 65 H -0.13 0.83 0.42 -0.55 8.24 8.81 2yv0X1 VAL 65 HA -0.17 0.28 0.97 -0.75 4.13 4.45 2yv0X1 VAL 65 HB -0.28 -0.03 -0.02 -0.04 2.12 1.75 2yv0X1 VAL 65 HG13 -0.32 -0.03 -0.33 -0.04 0.97 0.25 2yv0X1 VAL 65 HG23 -0.28 0.02 -0.35 -0.04 0.95 0.29 2yv0X1 ILE 66 H -0.21 0.75 0.39 -0.55 8.25 8.62 2yv0X1 ILE 66 HA -0.28 0.26 1.01 -0.75 4.18 4.42 2yv0X1 ILE 66 HB -0.16 0.00 0.08 -0.04 1.89 1.78 2yv0X1 ILE 66 HG12 -0.23 -0.08 -0.19 -0.04 1.49 0.95 2yv0X1 ILE 66 HG13 -0.20 0.13 -0.04 -0.04 1.21 1.07 2yv0X1 ILE 66 HG23 -0.17 -0.01 0.09 -0.04 0.93 0.80 2yv0X1 ILE 66 HD13 -0.10 -0.02 -0.05 -0.04 0.88 0.68 2yv0X1 LEU 67 H -0.45 0.65 0.26 -0.55 8.37 8.29 2yv0X1 LEU 67 HA -0.34 0.26 1.02 -0.75 4.35 4.53 2yv0X1 LEU 67 HB2 -0.52 0.02 -0.09 -0.04 1.64 1.00 2yv0X1 LEU 67 HB3 -0.65 -0.04 0.06 -0.04 1.64 0.97 2yv0X1 LEU 67 HG -0.15 0.02 -0.12 -0.04 1.64 1.35 2yv0X1 LEU 67 HD13 -0.17 0.00 -0.11 -0.04 0.93 0.61 2yv0X1 LEU 67 HD23 0.17 -0.02 -0.35 -0.04 0.89 0.65 2yv0X1 SER 68 H -0.30 0.71 0.43 -0.55 8.46 8.75 2yv0X1 SER 68 HA -0.09 0.32 1.08 -0.75 4.49 5.05 2yv0X1 SER 68 HB2 -0.09 0.02 0.01 -0.04 3.95 3.84 2yv0X1 SER 68 HB3 -0.28 0.04 0.24 -0.04 3.93 3.90 2yv0X1 THR 69 H 0.11 0.67 0.50 -0.55 8.28 9.01 2yv0X1 THR 69 HA 0.19 0.09 0.70 -0.75 4.39 4.62 2yv0X1 THR 69 HB 0.20 0.10 -0.14 -0.04 4.32 4.43 2yv0X1 THR 69 HG23 0.43 0.01 -0.12 -0.04 1.22 1.50 2yv0X1 ASP 70 H 0.17 0.22 0.23 -0.55 8.40 8.47 2yv0X1 ASP 70 HA 0.18 0.54 0.73 -0.75 4.63 5.33 2yv0X1 ASP 70 HB2 0.07 -0.04 -0.06 -0.04 2.71 2.64 2yv0X1 ASP 70 HB3 0.08 -0.02 -0.09 -0.04 2.70 2.62 2yv0X1 SER 71 H 0.25 0.08 -0.23 -0.55 8.46 8.02 2yv0X1 SER 71 HA 0.13 0.03 0.42 -0.75 4.49 4.32 2yv0X1 SER 71 HB2 0.28 0.09 0.10 -0.04 3.95 4.38 2yv0X1 SER 71 HB3 0.18 -0.17 0.02 -0.04 3.93 3.92 2yv0X1 GLN 72 H 0.09 0.21 0.29 -0.55 8.47 8.51 2yv0X1 GLN 72 HA -0.06 0.15 0.25 -0.75 4.36 3.95 2yv0X1 GLN 72 HB2 0.07 -0.04 0.10 -0.04 2.15 2.24 2yv0X1 GLN 72 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 2yv0X1 GLN 72 HG2 0.06 0.08 0.24 -0.04 2.40 2.73 2yv0X1 GLN 72 HG3 0.04 0.02 0.09 -0.04 2.39 2.50 2yv0X1 GLN 72 HE21 0.06 -0.00 -0.06 -0.04 6.97 6.92 2yv0X1 GLN 72 HE22 0.08 0.50 -0.03 -0.04 7.69 8.19 2yv0X1 TYR 73 H 0.20 0.06 -0.07 -0.55 8.29 7.93 2yv0X1 TYR 73 HA 0.08 0.16 0.51 -0.75 4.56 4.55 2yv0X1 TYR 73 HB2 0.06 0.04 0.07 -0.04 3.06 3.19 2yv0X1 TYR 73 HB3 0.06 -0.05 0.08 -0.04 2.98 3.03 2yv0X1 TYR 73 HD2 0.06 0.05 -0.07 -0.04 7.15 7.15 2yv0X1 TYR 73 HE2 0.06 0.04 -0.11 -0.04 6.85 6.80 2yv0X1 LEU 74 H 0.18 0.03 -0.22 -0.55 8.37 7.81 2yv0X1 LEU 74 HA 0.16 0.07 0.36 -0.75 4.35 4.19 2yv0X1 LEU 74 HB2 0.12 -0.03 -0.10 -0.04 1.64 1.59 2yv0X1 LEU 74 HB3 0.20 0.05 0.01 -0.04 1.64 1.86 2yv0X1 LEU 74 HG 0.33 0.04 -0.27 -0.04 1.64 1.70 2yv0X1 LEU 74 HD13 0.16 0.00 -0.04 -0.04 0.93 1.00 2yv0X1 LEU 74 HD23 0.37 0.03 -0.10 -0.04 0.89 1.16 2yv0X1 ARG 75 H -0.21 0.38 -0.33 -0.55 8.46 7.74 2yv0X1 ARG 75 HA -1.69 0.03 0.26 -0.75 4.34 2.19 2yv0X1 ARG 75 HB2 -1.22 0.05 -0.01 -0.04 1.90 0.68 2yv0X1 ARG 75 HB3 -0.50 0.03 0.10 -0.04 1.80 1.39 2yv0X1 ARG 75 HG2 -0.75 0.02 -0.33 -0.04 1.67 0.56 2yv0X1 ARG 75 HG3 -2.26 -0.02 -0.05 -0.04 1.67 -0.70 2yv0X1 ARG 75 HD2 -0.57 -0.00 -0.07 -0.04 3.22 2.54 2yv0X1 ARG 75 HD3 -0.34 -0.02 -0.08 -0.04 3.22 2.74 2yv0X1 GLN 76 H -0.23 0.60 -0.07 -0.55 8.47 8.23 2yv0X1 GLN 76 HA -0.18 0.04 0.48 -0.75 4.36 3.94 2yv0X1 GLN 76 HB2 -0.06 0.07 0.17 -0.04 2.15 2.28 2yv0X1 GLN 76 HB3 -0.09 0.04 0.17 -0.04 2.02 2.11 2yv0X1 GLN 76 HG2 0.06 -0.03 -0.23 -0.04 2.40 2.16 2yv0X1 GLN 76 HG3 0.05 0.01 0.02 -0.04 2.39 2.43 2yv0X1 GLN 76 HE21 0.05 -0.01 -0.02 -0.04 6.97 6.95 2yv0X1 GLN 76 HE22 0.08 0.02 -0.01 -0.04 7.69 7.74 2yv0X1 GLY 77 H -0.07 0.56 -0.20 -0.55 8.43 8.17 2yv0X1 GLY 77 HA2 -0.50 -0.01 0.37 -0.51 4.01 3.36 2yv0X1 GLY 77 HA3 -0.45 0.06 0.28 -0.51 4.01 3.39 2yv0X1 ILE 78 H -0.07 0.63 -0.00 -0.55 8.25 8.26 2yv0X1 ILE 78 HA -0.08 -0.02 0.47 -0.75 4.18 3.80 2yv0X1 ILE 78 HB -0.35 0.06 0.10 -0.04 1.89 1.66 2yv0X1 ILE 78 HG12 0.11 0.08 0.07 -0.04 1.49 1.70 2yv0X1 ILE 78 HG13 -0.77 -0.03 -0.05 -0.04 1.21 0.31 2yv0X1 ILE 78 HG23 -0.69 0.00 -0.14 -0.04 0.93 0.06 2yv0X1 ILE 78 HD13 0.22 -0.01 -0.04 -0.04 0.88 1.01 2yv0X1 THR 79 H -0.31 0.64 -0.10 -0.55 8.28 7.97 2yv0X1 THR 79 HA -0.14 0.14 0.61 -0.75 4.39 4.24 2yv0X1 THR 79 HB -0.15 -0.03 0.08 -0.04 4.32 4.18 2yv0X1 THR 79 HG23 -0.24 -0.00 0.01 -0.04 1.22 0.95 2yv0X1 GLN 80 H -0.25 0.43 -0.06 -0.55 8.47 8.04 2yv0X1 GLN 80 HA -0.39 0.23 1.02 -0.75 4.36 4.47 2yv0X1 GLN 80 HB2 -0.04 0.10 0.08 -0.04 2.15 2.25 2yv0X1 GLN 80 HB3 -0.49 -0.05 0.10 -0.04 2.02 1.53 2yv0X1 GLN 80 HG2 -0.19 -0.06 -0.16 -0.04 2.40 1.95 2yv0X1 GLN 80 HG3 -0.09 -0.06 0.01 -0.04 2.39 2.20 2yv0X1 GLN 80 HE21 -0.12 -0.00 -0.02 -0.04 6.97 6.79 2yv0X1 GLN 80 HE22 -0.12 -0.04 -0.05 -0.04 7.69 7.44 2yv0X1 TRP 81 H -0.44 0.38 0.13 -0.55 7.97 7.49 2yv0X1 TRP 81 HA -0.78 0.25 1.17 -0.75 4.62 4.50 2yv0X1 TRP 81 HB2 -1.63 0.01 0.09 -0.04 3.23 1.67 2yv0X1 TRP 81 HB3 -3.22 -0.06 -0.07 -0.04 3.23 -0.16 2yv0X1 TRP 81 HD1 -0.42 0.12 -0.23 -0.04 7.22 6.65 2yv0X1 TRP 81 HE1 -0.17 -0.01 -0.08 -0.04 10.20 9.90 2yv0X1 TRP 81 HE3 -0.84 -0.06 0.00 -0.04 7.59 6.65 2yv0X1 TRP 81 HZ2 -0.08 0.00 -0.02 -0.04 7.44 7.30 2yv0X1 TRP 81 HZ3 -0.03 -0.01 -0.01 -0.04 7.13 7.04 2yv0X1 TRP 81 HH2 -0.04 -0.01 0.00 -0.04 7.19 7.10 2yv0X1 ILE 82 H -0.50 0.59 0.24 -0.55 8.25 8.04 2yv0X1 ILE 82 HA -0.17 -0.01 0.25 -0.75 4.18 3.49 2yv0X1 ILE 82 HB -0.11 -0.02 -0.02 -0.04 1.89 1.70 2yv0X1 ILE 82 HG12 0.17 0.05 -0.08 -0.04 1.49 1.58 2yv0X1 ILE 82 HG13 0.33 -0.07 0.02 -0.04 1.21 1.45 2yv0X1 ILE 82 HG23 -0.01 0.05 0.08 -0.04 0.93 1.01 2yv0X1 ILE 82 HD13 0.55 0.01 -0.05 -0.04 0.88 1.35 2yv0X1 HIS 83 H -0.14 0.16 -0.20 -0.55 8.41 7.69 2yv0X1 HIS 83 HA -0.14 0.09 0.43 -0.75 4.63 4.26 2yv0X1 HIS 83 HB2 -0.16 0.05 0.05 -0.04 3.26 3.17 2yv0X1 HIS 83 HB3 -0.24 -0.00 -0.02 -0.04 3.20 2.89 2yv0X1 HIS 83 HD2 -0.14 -0.00 -0.19 -0.04 6.97 6.58 2yv0X1 HIS 83 HE1 -0.04 0.02 -0.01 -0.04 7.75 7.68 2yv0X1 ASN 84 H -0.29 0.15 -0.25 -0.55 8.53 7.59 2yv0X1 ASN 84 HA -0.15 0.07 0.49 -0.75 4.76 4.41 2yv0X1 ASN 84 HB2 -0.45 0.09 0.15 -0.04 2.88 2.63 2yv0X1 ASN 84 HB3 -0.19 -0.01 0.03 -0.04 2.79 2.58 2yv0X1 ASN 84 HD21 -0.37 -0.00 0.02 -0.04 7.03 6.64 2yv0X1 ASN 84 HD22 -0.69 0.07 0.08 -0.04 7.74 7.15 2yv0X1 TRP 85 H -0.32 0.62 -0.08 -0.55 7.97 7.64 2yv0X1 TRP 85 HA -0.26 0.07 0.38 -0.75 4.62 4.05 2yv0X1 TRP 85 HB2 -0.71 0.11 0.09 -0.04 3.23 2.68 2yv0X1 TRP 85 HB3 -1.00 -0.07 -0.07 -0.04 3.23 2.05 2yv0X1 TRP 85 HD1 0.01 0.09 -0.11 -0.04 7.22 7.16 2yv0X1 TRP 85 HE1 -0.21 -0.04 -0.08 -0.04 10.20 9.83 2yv0X1 TRP 85 HE3 -0.40 0.04 -0.13 -0.04 7.59 7.06 2yv0X1 TRP 85 HZ2 -0.69 -0.02 -0.07 -0.04 7.44 6.62 2yv0X1 TRP 85 HZ3 -2.79 -0.03 -0.10 -0.04 7.13 4.17 2yv0X1 TRP 85 HH2 -1.03 -0.04 -0.07 -0.04 7.19 6.01 2yv0X1 LYS 86 H -0.43 0.59 -0.19 -0.55 8.42 7.84 2yv0X1 LYS 86 HA -0.80 -0.02 0.38 -0.75 4.32 3.12 2yv0X1 LYS 86 HB2 -0.31 0.11 0.15 -0.04 1.87 1.79 2yv0X1 LYS 86 HB3 -0.17 -0.02 0.05 -0.04 1.79 1.61 2yv0X1 LYS 86 HG2 -0.05 -0.05 -0.01 -0.04 1.46 1.31 2yv0X1 LYS 86 HG3 -0.53 0.04 0.05 -0.04 1.46 0.98 2yv0X1 LYS 86 HD2 0.19 -0.06 -0.05 -0.04 1.69 1.73 2yv0X1 LYS 86 HD3 -0.04 0.01 -0.06 -0.04 1.68 1.54 2yv0X1 LYS 86 HE2 0.05 0.01 -0.02 -0.04 2.99 2.99 2yv0X1 LYS 86 HE3 0.26 -0.02 -0.03 -0.04 2.99 3.15 2yv0X1 LYS 87 H -0.27 0.45 -0.15 -0.55 8.42 7.90 2yv0X1 LYS 87 HA -0.14 0.02 0.39 -0.75 4.32 3.84 2yv0X1 LYS 87 HB2 -0.19 0.01 0.13 -0.04 1.87 1.78 2yv0X1 LYS 87 HB3 -0.12 0.10 0.17 -0.04 1.79 1.90 2yv0X1 LYS 87 HG2 -0.06 -0.06 -0.01 -0.04 1.46 1.29 2yv0X1 LYS 87 HG3 -0.06 0.02 -0.15 -0.04 1.46 1.23 2yv0X1 LYS 87 HD2 -0.07 0.02 0.11 -0.04 1.69 1.71 2yv0X1 LYS 87 HD3 -0.08 -0.02 0.03 -0.04 1.68 1.57 2yv0X1 LYS 87 HE2 -0.03 -0.03 0.00 -0.04 2.99 2.90 2yv0X1 LYS 87 HE3 -0.03 0.00 -0.00 -0.04 2.99 2.91 2yv0X1 ARG 88 H -0.11 0.40 -0.33 -0.55 8.46 7.87 2yv0X1 ARG 88 HA -0.02 0.11 0.63 -0.75 4.34 4.31 2yv0X1 ARG 88 HB2 0.03 0.03 0.13 -0.04 1.90 2.04 2yv0X1 ARG 88 HB3 0.04 -0.03 0.12 -0.04 1.80 1.88 2yv0X1 ARG 88 HG2 0.01 -0.03 -0.04 -0.04 1.67 1.56 2yv0X1 ARG 88 HG3 -0.01 0.09 -0.00 -0.04 1.67 1.70 2yv0X1 ARG 88 HD2 0.13 -0.04 -0.09 -0.04 3.22 3.18 2yv0X1 ARG 88 HD3 0.09 0.06 -0.17 -0.04 3.22 3.16 2yv0X1 GLY 89 H -0.12 0.47 -0.39 -0.55 8.43 7.85 2yv0X1 GLY 89 HA2 0.07 0.02 0.29 -0.51 4.01 3.88 2yv0X1 GLY 89 HA3 0.06 0.04 0.39 -0.51 4.01 4.00 2yv0X1 TRP 90 H -0.27 0.70 -0.06 -0.55 7.97 7.79 2yv0X1 TRP 90 HA -0.03 -0.07 0.19 -0.75 4.62 3.96 2yv0X1 TRP 90 HB2 -0.02 0.24 -0.12 -0.04 3.23 3.29 2yv0X1 TRP 90 HB3 -0.09 -0.15 0.17 -0.04 3.23 3.12 2yv0X1 TRP 90 HD1 0.02 0.05 -0.23 -0.04 7.22 7.02 2yv0X1 TRP 90 HE1 0.05 0.03 -0.07 -0.04 10.20 10.18 2yv0X1 TRP 90 HE3 -0.30 -0.05 -0.08 -0.04 7.59 7.11 2yv0X1 TRP 90 HZ2 0.14 0.04 -0.07 -0.04 7.44 7.51 2yv0X1 TRP 90 HZ3 -0.10 -0.06 -0.14 -0.04 7.13 6.79 2yv0X1 TRP 90 HH2 0.29 0.02 -0.14 -0.04 7.19 7.31 2yv0X1 LYS 91 H 0.06 0.24 -0.34 -0.55 8.42 7.83 2yv0X1 LYS 91 HA 0.04 0.20 0.82 -0.75 4.32 4.62 2yv0X1 LYS 91 HB2 0.05 0.14 -0.05 -0.04 1.87 1.98 2yv0X1 LYS 91 HB3 0.04 -0.07 -0.13 -0.04 1.79 1.59 2yv0X1 LYS 91 HG2 0.05 -0.06 -0.40 -0.04 1.46 1.01 2yv0X1 LYS 91 HG3 0.08 0.18 -0.38 -0.04 1.46 1.29 2yv0X1 LYS 91 HD2 0.04 0.01 -0.07 -0.04 1.69 1.63 2yv0X1 LYS 91 HD3 0.03 0.06 -0.15 -0.04 1.68 1.58 2yv0X1 LYS 91 HE2 0.05 0.01 -0.04 -0.04 2.99 2.96 2yv0X1 LYS 91 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.91 2yv0X1 THR 92 H 0.03 0.67 0.12 -0.55 8.28 8.55 2yv0X1 THR 92 HA 0.13 0.10 0.57 -0.75 4.39 4.44 2yv0X1 THR 92 HB 0.04 -0.06 0.11 -0.04 4.32 4.37 2yv0X1 THR 92 HG23 -0.01 0.06 -0.13 -0.04 1.22 1.10 2yv0X1 ALA 93 H 0.11 0.13 0.13 -0.55 8.40 8.23 2yv0X1 ALA 93 HA 0.06 0.19 0.43 -0.75 4.34 4.27 2yv0X1 ALA 93 HB3 0.07 0.01 0.09 -0.04 1.41 1.55 2yv0X1 ASP 94 H 0.04 -0.04 -0.30 -0.55 8.40 7.56 2yv0X1 ASP 94 HA 0.02 0.25 0.72 -0.75 4.63 4.87 2yv0X1 ASP 94 HB2 0.02 0.06 0.14 -0.04 2.71 2.88 2yv0X1 ASP 94 HB3 0.02 -0.01 0.01 -0.04 2.70 2.69 2yv0X1 GLY 95 H 0.03 0.46 -0.51 -0.55 8.43 7.87 2yv0X1 GLY 95 HA2 0.03 0.12 0.20 -0.51 4.01 3.84 2yv0X1 GLY 95 HA3 0.02 0.11 0.37 -0.51 4.01 4.00 2yv0X1 LYS 96 H 0.02 -0.10 -0.20 -0.55 8.42 7.59 2yv0X1 LYS 96 HA 0.00 0.25 0.76 -0.75 4.32 4.58 2yv0X1 LYS 96 HB2 -0.00 -0.13 -0.07 -0.04 1.87 1.63 2yv0X1 LYS 96 HB3 -0.01 0.09 0.04 -0.04 1.79 1.87 2yv0X1 LYS 96 HG2 -0.00 0.08 -0.09 -0.04 1.46 1.40 2yv0X1 LYS 96 HG3 0.00 0.01 -0.24 -0.04 1.46 1.20 2yv0X1 LYS 96 HD2 -0.00 0.01 -0.06 -0.04 1.69 1.59 2yv0X1 LYS 96 HD3 -0.01 -0.06 -0.06 -0.04 1.68 1.52 2yv0X1 LYS 96 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 2yv0X1 LYS 96 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.96 2yv0X1 PRO 97 HA 0.02 0.32 0.62 -0.51 4.44 4.89 2yv0X1 PRO 97 HB2 -0.03 -0.06 0.03 -0.04 2.28 2.18 2yv0X1 PRO 97 HB3 -0.02 0.04 0.12 -0.04 2.02 2.12 2yv0X1 PRO 97 HG2 -0.02 -0.00 0.09 -0.04 2.03 2.06 2yv0X1 PRO 97 HG3 -0.00 0.11 0.09 -0.04 2.03 2.19 2yv0X1 PRO 97 HD2 -0.02 0.03 0.19 -0.04 3.68 3.85 2yv0X1 PRO 97 HD3 -0.00 0.20 0.24 -0.04 3.65 4.04 2yv0X1 VAL 98 H -0.05 0.53 0.18 -0.55 8.24 8.35 2yv0X1 VAL 98 HA -0.13 0.01 0.37 -0.75 4.13 3.63 2yv0X1 VAL 98 HB -0.68 -0.04 -0.02 -0.04 2.12 1.34 2yv0X1 VAL 98 HG13 -0.44 0.04 -0.43 -0.04 0.97 0.09 2yv0X1 VAL 98 HG23 -0.43 0.02 -0.22 -0.04 0.95 0.28 2yv0X1 LYS 99 H -0.12 0.09 0.09 -0.55 8.42 7.93 2yv0X1 LYS 99 HA -0.03 0.08 0.46 -0.75 4.32 4.07 2yv0X1 LYS 99 HB2 -0.01 0.05 0.11 -0.04 1.87 1.97 2yv0X1 LYS 99 HB3 0.05 -0.02 0.08 -0.04 1.79 1.86 2yv0X1 LYS 99 HG2 0.07 -0.06 -0.17 -0.04 1.46 1.26 2yv0X1 LYS 99 HG3 -0.00 0.01 0.07 -0.04 1.46 1.50 2yv0X1 LYS 99 HD2 0.01 0.13 0.04 -0.04 1.69 1.83 2yv0X1 LYS 99 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 2yv0X1 LYS 99 HE2 0.12 -0.02 -0.02 -0.04 2.99 3.03 2yv0X1 LYS 99 HE3 0.04 -0.09 -0.05 -0.04 2.99 2.85 2yv0X1 ASN 100 H -0.00 0.19 0.19 -0.55 8.53 8.36 2yv0X1 ASN 100 HA -0.01 0.02 0.32 -0.75 4.76 4.34 2yv0X1 ASN 100 HB2 0.30 0.24 -0.07 -0.04 2.88 3.30 2yv0X1 ASN 100 HB3 -0.05 -0.12 0.14 -0.04 2.79 2.72 2yv0X1 ASN 100 HD21 -0.08 -0.01 -0.12 -0.04 7.03 6.77 2yv0X1 ASN 100 HD22 0.25 0.06 -0.21 -0.04 7.74 7.80 2yv0X1 VAL 101 H -0.03 0.41 -0.23 -0.55 8.24 7.84 2yv0X1 VAL 101 HA -0.04 0.04 0.19 -0.75 4.13 3.56 2yv0X1 VAL 101 HB -0.07 0.20 0.04 -0.04 2.12 2.25 2yv0X1 VAL 101 HG13 -0.08 -0.00 -0.03 -0.04 0.97 0.82 2yv0X1 VAL 101 HG23 -0.19 0.01 -0.03 -0.04 0.95 0.70 2yv0X1 ASP 102 H -0.08 0.09 -0.27 -0.55 8.40 7.59 2yv0X1 ASP 102 HA -0.14 0.13 0.36 -0.75 4.63 4.23 2yv0X1 ASP 102 HB2 -0.08 0.05 0.00 -0.04 2.71 2.65 2yv0X1 ASP 102 HB3 -0.08 0.07 0.07 -0.04 2.70 2.72 2yv0X1 LEU 103 H -0.11 0.13 -0.22 -0.55 8.37 7.63 2yv0X1 LEU 103 HA -0.13 0.12 0.49 -0.75 4.35 4.08 2yv0X1 LEU 103 HB2 -0.26 0.06 0.07 -0.04 1.64 1.47 2yv0X1 LEU 103 HB3 -0.26 -0.01 -0.03 -0.04 1.64 1.30 2yv0X1 LEU 103 HG -0.12 -0.06 -0.03 -0.04 1.64 1.38 2yv0X1 LEU 103 HD13 -0.17 -0.01 -0.01 -0.04 0.93 0.69 2yv0X1 LEU 103 HD23 -0.12 0.02 -0.12 -0.04 0.89 0.62 2yv0X1 TRP 104 H -0.00 0.58 -0.06 -0.55 7.97 7.93 2yv0X1 TRP 104 HA 0.06 0.00 0.41 -0.75 4.62 4.34 2yv0X1 TRP 104 HB2 -0.19 0.06 -0.00 -0.04 3.23 3.06 2yv0X1 TRP 104 HB3 0.29 0.00 -0.10 -0.04 3.23 3.38 2yv0X1 TRP 104 HD1 -0.20 0.17 -0.22 -0.04 7.22 6.93 2yv0X1 TRP 104 HE1 0.16 -0.02 -0.10 -0.04 10.20 10.19 2yv0X1 TRP 104 HE3 0.34 0.02 -0.02 -0.04 7.59 7.89 2yv0X1 TRP 104 HZ2 -0.67 0.01 -0.11 -0.04 7.44 6.63 2yv0X1 TRP 104 HZ3 0.14 0.05 -0.07 -0.04 7.13 7.21 2yv0X1 TRP 104 HH2 -0.09 0.06 0.10 -0.04 7.19 7.22 2yv0X1 GLN 105 H -0.32 0.66 -0.14 -0.55 8.47 8.13 2yv0X1 GLN 105 HA -0.47 0.04 0.55 -0.75 4.36 3.73 2yv0X1 GLN 105 HB2 -0.37 0.10 0.08 -0.04 2.15 1.93 2yv0X1 GLN 105 HB3 -0.37 -0.01 -0.04 -0.04 2.02 1.55 2yv0X1 GLN 105 HG2 -1.95 -0.03 -0.02 -0.04 2.40 0.37 2yv0X1 GLN 105 HG3 -1.30 0.03 0.04 -0.04 2.39 1.12 2yv0X1 GLN 105 HE21 -0.28 0.03 -0.05 -0.04 6.97 6.62 2yv0X1 GLN 105 HE22 -1.36 -0.01 -0.07 -0.04 7.69 6.20 2yv0X1 ARG 106 H -0.12 0.42 -0.18 -0.55 8.46 8.02 2yv0X1 ARG 106 HA -0.05 0.06 0.47 -0.75 4.34 4.06 2yv0X1 ARG 106 HB2 -0.08 0.07 0.12 -0.04 1.90 1.97 2yv0X1 ARG 106 HB3 -0.09 0.00 0.14 -0.04 1.80 1.81 2yv0X1 ARG 106 HG2 -0.05 -0.00 -0.18 -0.04 1.67 1.39 2yv0X1 ARG 106 HG3 -0.04 0.02 0.02 -0.04 1.67 1.62 2yv0X1 ARG 106 HD2 -0.05 -0.00 -0.04 -0.04 3.22 3.08 2yv0X1 ARG 106 HD3 -0.08 -0.07 -0.07 -0.04 3.22 2.96 2yv0X1 LEU 107 H -0.00 0.58 -0.21 -0.55 8.37 8.19 2yv0X1 LEU 107 HA 0.05 0.04 0.40 -0.75 4.35 4.08 2yv0X1 LEU 107 HB2 -0.04 -0.03 0.05 -0.04 1.64 1.58 2yv0X1 LEU 107 HB3 0.16 0.07 0.14 -0.04 1.64 1.97 2yv0X1 LEU 107 HG 0.31 0.04 -0.27 -0.04 1.64 1.67 2yv0X1 LEU 107 HD13 0.16 -0.01 -0.13 -0.04 0.93 0.91 2yv0X1 LEU 107 HD23 0.11 -0.03 -0.05 -0.04 0.89 0.88 2yv0X1 ASP 108 H 0.21 0.62 -0.13 -0.55 8.40 8.55 2yv0X1 ASP 108 HA 0.30 -0.01 0.36 -0.75 4.63 4.52 2yv0X1 ASP 108 HB2 0.51 0.02 0.12 -0.04 2.71 3.33 2yv0X1 ASP 108 HB3 0.23 0.09 0.14 -0.04 2.70 3.11 2yv0X1 ALA 109 H 0.07 0.53 -0.25 -0.55 8.40 8.20 2yv0X1 ALA 109 HA 0.06 0.01 0.45 -0.75 4.34 4.12 2yv0X1 ALA 109 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 2yv0X1 ALA 110 H 0.07 0.40 -0.28 -0.55 8.40 8.03 2yv0X1 ALA 110 HA 0.05 0.08 0.32 -0.75 4.34 4.03 2yv0X1 ALA 110 HB3 0.04 -0.02 0.01 -0.04 1.41 1.40 2yv0X1 LEU 111 H 0.15 0.44 -0.25 -0.55 8.37 8.16 2yv0X1 LEU 111 HA 0.20 0.06 0.61 -0.75 4.35 4.46 2yv0X1 LEU 111 HB2 0.23 0.11 0.05 -0.04 1.64 1.99 2yv0X1 LEU 111 HB3 0.23 -0.04 0.02 -0.04 1.64 1.81 2yv0X1 LEU 111 HG 0.26 0.09 -0.08 -0.04 1.64 1.87 2yv0X1 LEU 111 HD13 0.48 -0.04 -0.13 -0.04 0.93 1.19 2yv0X1 LEU 111 HD23 0.33 -0.02 -0.07 -0.04 0.89 1.09 2yv0X1 GLY 112 H 0.06 0.35 -0.37 -0.55 8.43 7.93 2yv0X1 GLY 112 HA2 0.05 -0.01 0.23 -0.51 4.01 3.77 2yv0X1 GLY 112 HA3 0.02 0.05 0.28 -0.51 4.01 3.84 2yv0X1 GLN 113 H -0.28 0.19 -0.30 -0.55 8.47 7.54 2yv0X1 GLN 113 HA -0.16 0.08 0.51 -0.75 4.36 4.04 2yv0X1 GLN 113 HB2 -1.01 0.09 -0.07 -0.04 2.15 1.13 2yv0X1 GLN 113 HB3 -0.36 -0.12 -0.01 -0.04 2.02 1.48 2yv0X1 GLN 113 HG2 -0.11 -0.03 -0.02 -0.04 2.40 2.19 2yv0X1 GLN 113 HG3 -0.15 0.00 -0.06 -0.04 2.39 2.15 2yv0X1 GLN 113 HE21 0.02 0.10 -0.19 -0.04 6.97 6.85 2yv0X1 GLN 113 HE22 -0.09 0.06 -0.10 -0.04 7.69 7.52 2yv0X1 HIS 114 H -0.14 0.54 -0.26 -0.55 8.41 8.00 2yv0X1 HIS 114 HA -0.03 0.12 0.60 -0.75 4.63 4.56 2yv0X1 HIS 114 HB2 -0.07 0.01 -0.01 -0.04 3.26 3.14 2yv0X1 HIS 114 HB3 -0.10 0.05 -0.05 -0.04 3.20 3.06 2yv0X1 HIS 114 HD2 -0.05 0.17 0.10 -0.04 6.97 7.15 2yv0X1 HIS 114 HE1 -0.05 0.28 -0.16 -0.04 7.75 7.77 2yv0X1 GLN 115 H 0.05 0.49 0.31 -0.55 8.47 8.77 2yv0X1 GLN 115 HA 0.01 0.11 0.82 -0.75 4.36 4.55 2yv0X1 GLN 115 HB2 -0.01 -0.08 0.29 -0.04 2.15 2.31 2yv0X1 GLN 115 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.03 2yv0X1 GLN 115 HG2 0.01 0.06 -0.00 -0.04 2.40 2.44 2yv0X1 GLN 115 HG3 0.00 -0.04 0.02 -0.04 2.39 2.34 2yv0X1 GLN 115 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 2yv0X1 GLN 115 HE22 0.01 0.03 -0.05 -0.04 7.69 7.64 2yv0X1 ILE 116 H -0.06 0.26 0.13 -0.55 8.25 8.02 2yv0X1 ILE 116 HA -0.31 0.25 0.97 -0.75 4.18 4.33 2yv0X1 ILE 116 HB -0.38 0.01 0.06 -0.04 1.89 1.53 2yv0X1 ILE 116 HG12 -0.33 -0.02 -0.21 -0.04 1.49 0.89 2yv0X1 ILE 116 HG13 -0.10 0.05 -0.41 -0.04 1.21 0.71 2yv0X1 ILE 116 HG23 -1.59 -0.04 -0.30 -0.04 0.93 -1.04 2yv0X1 ILE 116 HD13 -0.18 0.00 -0.06 -0.04 0.88 0.59 2yv0X1 LYS 117 H -0.31 0.82 0.42 -0.55 8.42 8.81 2yv0X1 LYS 117 HA -0.12 0.12 0.89 -0.75 4.32 4.46 2yv0X1 LYS 117 HB2 -0.10 0.02 0.09 -0.04 1.87 1.84 2yv0X1 LYS 117 HB3 -0.17 -0.02 0.27 -0.04 1.79 1.83 2yv0X1 LYS 117 HG2 -0.10 -0.00 -0.23 -0.04 1.46 1.09 2yv0X1 LYS 117 HG3 -0.04 0.02 0.06 -0.04 1.46 1.46 2yv0X1 LYS 117 HD2 -0.05 0.02 -0.00 -0.04 1.69 1.61 2yv0X1 LYS 117 HD3 -0.07 -0.04 -0.03 -0.04 1.68 1.50 2yv0X1 LYS 117 HE2 -0.03 -0.03 -0.05 -0.04 2.99 2.83 2yv0X1 LYS 117 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 2yv0X1 TRP 118 H 0.06 0.20 0.11 -0.55 7.97 7.79 2yv0X1 TRP 118 HA -0.48 0.23 0.93 -0.75 4.62 4.54 2yv0X1 TRP 118 HB2 -0.44 -0.01 0.10 -0.04 3.23 2.83 2yv0X1 TRP 118 HB3 -1.77 -0.02 -0.03 -0.04 3.23 1.36 2yv0X1 TRP 118 HD1 0.03 0.04 0.01 -0.04 7.22 7.26 2yv0X1 TRP 118 HE1 0.11 0.06 -0.03 -0.04 10.20 10.30 2yv0X1 TRP 118 HE3 -0.61 0.03 -0.08 -0.04 7.59 6.88 2yv0X1 TRP 118 HZ2 0.16 0.05 -0.06 -0.04 7.44 7.55 2yv0X1 TRP 118 HZ3 0.11 -0.06 -0.12 -0.04 7.13 7.01 2yv0X1 TRP 118 HH2 0.15 0.00 -0.10 -0.04 7.19 7.20 2yv0X1 GLU 119 H -0.35 0.84 0.33 -0.55 8.60 8.87 2yv0X1 GLU 119 HA -0.17 0.18 0.91 -0.75 4.29 4.45 2yv0X1 GLU 119 HB2 -0.09 0.05 -0.08 -0.04 2.09 1.93 2yv0X1 GLU 119 HB3 -0.08 -0.08 0.12 -0.04 1.99 1.90 2yv0X1 GLU 119 HG2 0.05 -0.06 -0.31 -0.04 2.34 1.98 2yv0X1 GLU 119 HG3 0.03 0.06 -0.04 -0.04 2.34 2.36 2yv0X1 TRP 120 H -0.00 0.23 -0.00 -0.55 7.97 7.65 2yv0X1 TRP 120 HA 0.10 0.25 0.78 -0.75 4.62 5.00 2yv0X1 TRP 120 HB2 0.05 -0.01 0.17 -0.04 3.23 3.41 2yv0X1 TRP 120 HB3 0.05 0.02 0.03 -0.04 3.23 3.28 2yv0X1 TRP 120 HD1 0.05 0.03 -0.00 -0.04 7.22 7.25 2yv0X1 TRP 120 HE1 -0.03 0.05 -0.04 -0.04 10.20 10.14 2yv0X1 TRP 120 HE3 0.10 0.11 -0.07 -0.04 7.59 7.69 2yv0X1 TRP 120 HZ2 -0.85 0.04 -0.07 -0.04 7.44 6.52 2yv0X1 TRP 120 HZ3 0.09 -0.08 -0.16 -0.04 7.13 6.94 2yv0X1 TRP 120 HH2 -0.83 0.01 -0.19 -0.04 7.19 6.14 2yv0X1 VAL 121 H 0.18 0.24 0.08 -0.55 8.24 8.20 2yv0X1 VAL 121 HA 0.06 0.11 0.53 -0.75 4.13 4.08 2yv0X1 VAL 121 HB -0.06 0.11 -0.11 -0.04 2.12 2.02 2yv0X1 VAL 121 HG13 -0.02 -0.00 -0.08 -0.04 0.97 0.83 2yv0X1 VAL 121 HG23 0.09 -0.04 -0.23 -0.04 0.95 0.73 2yv0X1 LYS 122 H -0.02 0.15 0.10 -0.55 8.42 8.09 2yv0X1 LYS 122 HA 0.07 0.20 0.74 -0.75 4.32 4.59 2yv0X1 LYS 122 HB2 -0.16 0.00 0.08 -0.04 1.87 1.76 2yv0X1 LYS 122 HB3 0.16 -0.07 0.10 -0.04 1.79 1.94 2yv0X1 LYS 122 HG2 0.06 0.05 0.04 -0.04 1.46 1.57 2yv0X1 LYS 122 HG3 0.14 0.03 0.03 -0.04 1.46 1.63 2yv0X1 LYS 122 HD2 0.09 -0.05 0.05 -0.04 1.69 1.74 2yv0X1 LYS 122 HD3 0.10 0.08 -0.30 -0.04 1.68 1.51 2yv0X1 LYS 122 HE2 0.06 -0.00 -0.03 -0.04 2.99 2.98 2yv0X1 LYS 122 HE3 0.08 0.05 -0.03 -0.04 2.99 3.05 2yv0X1 GLY 123 H 0.09 0.20 0.17 -0.55 8.43 8.35 2yv0X1 GLY 123 HA2 0.00 0.05 0.30 -0.51 4.01 3.85 2yv0X1 GLY 123 HA3 0.04 0.08 0.35 -0.51 4.01 3.96 2yv0X1 HIS 124 H 0.16 0.04 -0.33 -0.55 8.41 7.73 2yv0X1 HIS 124 HA -0.01 0.20 0.73 -0.75 4.63 4.80 2yv0X1 HIS 124 HB2 0.00 0.06 0.11 -0.04 3.26 3.39 2yv0X1 HIS 124 HB3 0.00 -0.02 0.00 -0.04 3.20 3.14 2yv0X1 HIS 124 HD2 0.01 0.04 -0.09 -0.04 6.97 6.87 2yv0X1 HIS 124 HE1 0.01 0.01 -0.02 -0.04 7.75 7.71 2yv0X1 ALA 125 H -0.27 0.33 -0.37 -0.55 8.40 7.55 2yv0X1 ALA 125 HA -0.18 0.25 0.76 -0.75 4.34 4.42 2yv0X1 ALA 125 HB3 -0.38 -0.02 0.04 -0.04 1.41 1.02 2yv0X1 GLY 126 H -0.09 0.13 -0.20 -0.55 8.43 7.72 2yv0X1 GLY 126 HA2 -0.18 0.02 0.46 -0.51 4.01 3.80 2yv0X1 GLY 126 HA3 -0.05 -0.00 0.24 -0.51 4.01 3.69 2yv0X1 HIS 127 H -0.18 0.03 0.14 -0.55 8.41 7.85 2yv0X1 HIS 127 HA 0.00 0.26 0.66 -0.75 4.63 4.80 2yv0X1 HIS 127 HB2 0.01 -0.21 0.07 -0.04 3.26 3.10 2yv0X1 HIS 127 HB3 -0.02 0.07 0.14 -0.04 3.20 3.36 2yv0X1 HIS 127 HD2 0.25 -0.04 0.04 -0.04 6.97 7.16 2yv0X1 HIS 127 HE1 0.04 0.05 -0.01 -0.04 7.75 7.78 2yv0X1 PRO 128 HA -0.00 0.10 0.41 -0.51 4.44 4.44 2yv0X1 PRO 128 HB2 -0.05 0.02 0.06 -0.04 2.28 2.27 2yv0X1 PRO 128 HB3 -0.02 0.08 0.08 -0.04 2.02 2.12 2yv0X1 PRO 128 HG2 0.00 0.09 0.08 -0.04 2.03 2.16 2yv0X1 PRO 128 HG3 0.01 0.10 0.07 -0.04 2.03 2.17 2yv0X1 PRO 128 HD2 0.05 0.09 0.20 -0.04 3.68 3.98 2yv0X1 PRO 128 HD3 0.09 0.21 0.20 -0.04 3.65 4.12 2yv0X1 GLU 129 H -0.18 0.13 -0.27 -0.55 8.60 7.73 2yv0X1 GLU 129 HA -0.21 0.12 0.32 -0.75 4.29 3.76 2yv0X1 GLU 129 HB2 -1.36 -0.04 -0.01 -0.04 2.09 0.65 2yv0X1 GLU 129 HB3 -1.13 0.05 -0.05 -0.04 1.99 0.81 2yv0X1 GLU 129 HG2 -0.82 0.08 -0.04 -0.04 2.34 1.51 2yv0X1 GLU 129 HG3 -0.35 0.03 -0.04 -0.04 2.34 1.94 2yv0X1 ASN 130 H -0.00 0.10 -0.25 -0.55 8.53 7.83 2yv0X1 ASN 130 HA 0.13 0.06 0.51 -0.75 4.76 4.71 2yv0X1 ASN 130 HB2 0.06 0.10 0.07 -0.04 2.88 3.07 2yv0X1 ASN 130 HB3 0.10 0.00 0.03 -0.04 2.79 2.88 2yv0X1 ASN 130 HD21 0.39 0.05 -0.17 -0.04 7.03 7.26 2yv0X1 ASN 130 HD22 0.26 0.04 0.02 -0.04 7.74 8.02 2yv0X1 GLU 131 H 0.02 0.45 -0.29 -0.55 8.60 8.24 2yv0X1 GLU 131 HA 0.09 0.02 0.30 -0.75 4.29 3.95 2yv0X1 GLU 131 HB2 0.02 0.11 0.10 -0.04 2.09 2.28 2yv0X1 GLU 131 HB3 0.04 -0.01 0.00 -0.04 1.99 1.99 2yv0X1 GLU 131 HG2 0.03 -0.00 -0.06 -0.04 2.34 2.28 2yv0X1 GLU 131 HG3 0.02 -0.05 -0.14 -0.04 2.34 2.13 2yv0X1 ARG 132 H 0.00 0.49 -0.19 -0.55 8.46 8.21 2yv0X1 ARG 132 HA 0.01 0.03 0.35 -0.75 4.34 3.98 2yv0X1 ARG 132 HB2 -0.02 0.04 0.06 -0.04 1.90 1.94 2yv0X1 ARG 132 HB3 -0.03 0.08 0.12 -0.04 1.80 1.93 2yv0X1 ARG 132 HG2 -0.00 -0.00 -0.20 -0.04 1.67 1.43 2yv0X1 ARG 132 HG3 -0.01 -0.02 -0.02 -0.04 1.67 1.58 2yv0X1 ARG 132 HD2 -0.03 0.00 -0.05 -0.04 3.22 3.10 2yv0X1 ARG 132 HD3 -0.06 -0.04 -0.07 -0.04 3.22 3.02 2yv0X1 CYS 133 H 0.06 0.52 -0.24 -0.55 8.50 8.29 2yv0X1 CYS 133 HA 0.08 0.03 0.35 -0.75 4.58 4.29 2yv0X1 CYS 133 HB2 0.14 0.10 -0.00 -0.04 2.97 3.17 2yv0X1 CYS 133 HB3 0.16 -0.06 -0.21 -0.04 2.97 2.82 2yv0X1 HIS 134 H 0.18 0.56 -0.23 -0.55 8.41 8.38 2yv0X1 HIS 134 HA 0.06 -0.04 0.40 -0.75 4.63 4.30 2yv0X1 HIS 134 HB2 0.06 0.01 0.08 -0.04 3.26 3.37 2yv0X1 HIS 134 HB3 0.04 0.15 0.09 -0.04 3.20 3.43 2yv0X1 HIS 134 HD2 0.03 0.04 -0.08 -0.04 6.97 6.91 2yv0X1 HIS 134 HE1 0.04 -0.03 -0.02 -0.04 7.75 7.70 2yv0X1 GLU 135 H 0.04 0.57 -0.17 -0.55 8.60 8.50 2yv0X1 GLU 135 HA -0.14 0.00 0.40 -0.75 4.29 3.81 2yv0X1 GLU 135 HB2 -0.00 0.12 0.14 -0.04 2.09 2.31 2yv0X1 GLU 135 HB3 -0.03 -0.03 -0.01 -0.04 1.99 1.88 2yv0X1 GLU 135 HG2 -0.01 -0.04 -0.00 -0.04 2.34 2.26 2yv0X1 GLU 135 HG3 0.03 0.03 0.04 -0.04 2.34 2.40 2yv0X1 LEU 136 H -0.00 0.56 -0.20 -0.55 8.37 8.18 2yv0X1 LEU 136 HA -0.03 0.03 0.37 -0.75 4.35 3.97 2yv0X1 LEU 136 HB2 0.03 0.05 0.12 -0.04 1.64 1.79 2yv0X1 LEU 136 HB3 -0.00 -0.02 -0.04 -0.04 1.64 1.54 2yv0X1 LEU 136 HG -0.00 0.08 0.01 -0.04 1.64 1.69 2yv0X1 LEU 136 HD13 0.02 -0.02 -0.14 -0.04 0.93 0.75 2yv0X1 LEU 136 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 2yv0X1 ALA 137 H 0.00 0.67 -0.24 -0.55 8.40 8.29 2yv0X1 ALA 137 HA -0.02 0.06 0.13 -0.75 4.34 3.76 2yv0X1 ALA 137 HB3 0.07 0.02 -0.21 -0.04 1.41 1.26 2yv0X1 ARG 138 H -0.15 0.61 -0.23 -0.55 8.46 8.14 2yv0X1 ARG 138 HA -0.06 -0.04 0.41 -0.75 4.34 3.89 2yv0X1 ARG 138 HB2 -0.20 0.15 0.11 -0.04 1.90 1.92 2yv0X1 ARG 138 HB3 -0.10 -0.02 -0.10 -0.04 1.80 1.54 2yv0X1 ARG 138 HG2 -0.11 -0.08 -0.02 -0.04 1.67 1.42 2yv0X1 ARG 138 HG3 -0.49 0.04 -0.00 -0.04 1.67 1.18 2yv0X1 ARG 138 HD2 -0.11 -0.00 -0.05 -0.04 3.22 3.02 2yv0X1 ARG 138 HD3 -0.12 -0.05 -0.05 -0.04 3.22 2.96 2yv0X1 ALA 139 H -0.07 0.54 -0.23 -0.55 8.40 8.10 2yv0X1 ALA 139 HA -0.04 0.03 0.38 -0.75 4.34 3.96 2yv0X1 ALA 139 HB3 -0.04 0.03 0.04 -0.04 1.41 1.40 2yv0X1 ALA 140 H -0.05 0.52 -0.30 -0.55 8.40 8.02 2yv0X1 ALA 140 HA -0.06 0.07 0.31 -0.75 4.34 3.90 2yv0X1 ALA 140 HB3 -0.09 -0.02 -0.15 -0.04 1.41 1.12 2yv0X1 ALA 141 H -0.03 0.47 -0.38 -0.55 8.40 7.91 2yv0X1 ALA 141 HA 0.00 0.06 0.01 -0.75 4.34 3.66 2yv0X1 ALA 141 HB3 -0.00 0.02 -0.14 -0.04 1.41 1.24 2yv0X1 MET 142 H -0.03 0.34 -0.56 -0.55 8.47 7.68 2yv0X1 MET 142 HA -0.02 0.02 0.50 -0.75 4.52 4.28 2yv0X1 MET 142 HB2 -0.03 0.12 0.12 -0.04 2.15 2.33 2yv0X1 MET 142 HB3 -0.02 -0.05 0.04 -0.04 2.03 1.96 2yv0X1 MET 142 HG2 -0.02 -0.05 0.02 -0.04 2.63 2.55 2yv0X1 MET 142 HG3 -0.02 -0.02 -0.06 -0.04 2.56 2.42 2yv0X1 MET 142 HE3 -0.02 0.00 -0.02 -0.04 2.10 2.02 2yv0X1 ASN 143 H -0.03 0.30 -0.53 -0.55 8.53 7.72 2yv0X1 ASN 143 HA -0.03 0.14 0.76 -0.75 4.76 4.88 2yv0X1 ASN 143 HB2 -0.04 0.05 0.09 -0.04 2.88 2.94 2yv0X1 ASN 143 HB3 -0.04 -0.07 0.14 -0.04 2.79 2.79 2yv0X1 ASN 143 HD21 -0.02 -0.04 -0.05 -0.04 7.03 6.88 2yv0X1 ASN 143 HD22 -0.03 -0.04 -0.03 -0.04 7.74 7.60 2yv0X1 PRO 144 HA -0.06 -0.08 0.29 -0.51 4.44 4.08 2yv0X1 PRO 144 HB2 -0.02 -0.12 -0.45 -0.04 2.28 1.65 2yv0X1 PRO 144 HB3 -0.00 0.10 -0.26 -0.04 2.02 1.81 2yv0X1 PRO 144 HG2 -0.02 -0.02 0.01 -0.04 2.03 1.96 2yv0X1 PRO 144 HG3 -0.01 0.05 -0.00 -0.04 2.03 2.03 2yv0X1 PRO 144 HD2 -0.02 0.14 -0.10 -0.04 3.68 3.66 2yv0X1 PRO 144 HD3 -0.02 0.36 -0.36 -0.04 3.65 3.59 2yv0X1 THR 145 H -0.14 0.35 0.30 -0.55 8.28 8.25 2yv0X1 THR 145 HA -0.06 0.21 0.91 -0.75 4.39 4.70 2yv0X1 THR 145 HB -0.07 -0.04 0.16 -0.04 4.32 4.33 2yv0X1 THR 145 HG23 -0.06 0.06 -0.14 -0.04 1.22 1.05 2yv0X1 LEU 146 H -0.24 0.41 0.44 -0.55 8.37 8.43 2yv0X1 LEU 146 HA -0.12 0.23 0.94 -0.75 4.35 4.64 2yv0X1 LEU 146 HB2 -1.13 -0.02 -0.03 -0.04 1.64 0.42 2yv0X1 LEU 146 HB3 -0.32 0.01 0.05 -0.04 1.64 1.34 2yv0X1 LEU 146 HG -0.31 -0.03 -0.02 -0.04 1.64 1.25 2yv0X1 LEU 146 HD13 -0.31 -0.01 -0.06 -0.04 0.93 0.51 2yv0X1 LEU 146 HD23 -0.10 0.05 -0.06 -0.04 0.89 0.75 2yv0X1 GLU 147 H 0.01 0.22 0.19 -0.55 8.60 8.47 2yv0X1 GLU 147 HA 0.11 0.07 0.90 -0.75 4.29 4.61 2yv0X1 GLU 147 HB2 0.04 0.07 0.04 -0.04 2.09 2.20 2yv0X1 GLU 147 HB3 0.05 0.01 0.14 -0.04 1.99 2.15 2yv0X1 GLU 147 HG2 0.06 -0.09 -0.27 -0.04 2.34 2.00 2yv0X1 GLU 147 HG3 0.08 0.03 -0.31 -0.04 2.34 2.09 2yv0X1 ASP 148 H 0.18 0.22 0.06 -0.55 8.40 8.31 2yv0X1 ASP 148 HA 0.12 0.09 0.70 -0.75 4.63 4.78 2yv0X1 ASP 148 HB2 -0.14 -0.02 -0.01 -0.04 2.71 2.51 2yv0X1 ASP 148 HB3 0.01 0.28 0.24 -0.04 2.70 3.19 2yv0X1 THR 149 H 0.09 0.34 0.00 -0.55 8.28 8.16 2yv0X1 THR 149 HA 0.05 0.10 0.25 -0.75 4.39 4.03 2yv0X1 THR 149 HB 0.02 0.05 0.05 -0.04 4.32 4.40 2yv0X1 THR 149 HG23 0.05 0.05 0.03 -0.04 1.22 1.31 2yv0X1 GLY 150 H 0.01 -0.01 -0.24 -0.55 8.43 7.65 2yv0X1 GLY 150 HA2 -0.02 0.17 0.23 -0.51 4.01 3.88 2yv0X1 GLY 150 HA3 -0.02 -0.08 0.22 -0.51 4.01 3.62 2yv0X1 TYR 151 H 0.11 0.37 -0.35 -0.55 8.29 7.88 2yv0X1 TYR 151 HA -0.06 -0.08 0.43 -0.75 4.56 4.11 2yv0X1 TYR 151 HB2 -0.06 -0.16 0.09 -0.04 3.06 2.89 2yv0X1 TYR 151 HB3 -0.03 0.22 0.13 -0.04 2.98 3.26 2yv0X1 TYR 151 HD2 -0.04 -0.04 -0.09 -0.04 7.15 6.93 2yv0X1 TYR 151 HE2 -0.03 0.00 -0.17 -0.04 6.85 6.61 2yv0X1 GLN 152 H -0.48 0.13 0.26 -0.55 8.47 7.82 2yv0X1 GLN 152 HA -0.47 0.20 0.63 -0.75 4.36 3.97 2yv0X1 GLN 152 HB2 -0.19 -0.05 0.08 -0.04 2.15 1.94 2yv0X1 GLN 152 HB3 -0.20 -0.07 0.02 -0.04 2.02 1.74 2yv0X1 GLN 152 HG2 -0.15 0.16 0.11 -0.04 2.40 2.47 2yv0X1 GLN 152 HG3 -0.12 0.03 -0.12 -0.04 2.39 2.14 2yv0X1 GLN 152 HE21 -0.07 0.01 0.02 -0.04 6.97 6.90 2yv0X1 GLN 152 HE22 -0.11 -0.06 0.07 -0.04 7.69 7.55 2yv0X1 VAL 153 H -0.25 0.14 0.10 -0.55 8.24 7.68 2yv0X1 VAL 153 HA -0.30 0.16 -0.23 -0.75 4.13 3.00 2yv0X1 VAL 153 HB -0.00 0.03 0.03 -0.04 2.12 2.13 2yv0X1 VAL 153 HG13 -0.08 0.00 0.07 -0.04 0.97 0.93 2yv0X1 VAL 153 HG23 0.01 0.01 -0.02 -0.04 0.95 0.91 2yv0X1 GLU 154 H -0.10 0.06 -0.03 -0.55 8.60 7.98 2yv0X1 GLU 154 HA -0.04 -0.02 0.33 -0.75 4.29 3.81 2yv0X1 GLU 154 HB2 -0.01 -0.19 0.17 -0.04 2.09 2.02 2yv0X1 GLU 154 HB3 -0.01 0.24 0.08 -0.04 1.99 2.26 2yv0X1 GLU 154 HG2 -0.03 0.03 -0.34 -0.04 2.34 1.96 2yv0X1 GLU 154 HG3 -0.04 -0.05 -0.10 -0.04 2.34 2.11 2yv0X1 VAL 155 H -0.01 0.10 0.08 -0.55 8.24 7.87 2yv0X1 VAL 155 HA 0.00 0.07 0.20 -0.75 4.13 3.65 2yv0X1 VAL 155 HB 0.02 0.10 -0.74 -0.04 2.12 1.47 2yv0X1 VAL 155 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.91 2yv0X1 VAL 155 HG23 0.01 0.06 0.16 -0.04 0.95 1.14