============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 19 0.840 -12.434 -7.109 14.139 -99.200 -91.000 PHE 36 1.000 -4.136 15.767 6.395 -99.200 -91.000 HIS 41 0.900 -4.213 13.045 15.022 -99.200 -91.000 HIS 58 0.900 1.919 2.200 -2.273 -99.200 -91.000 PHE 69 1.000 8.591 -6.291 3.978 -99.200 -91.000 PHE 76 1.000 24.029 -8.904 4.757 -99.200 -91.000 PHE 81 1.000 25.687 -9.057 15.249 -99.200 -91.000 TYR 88 0.840 12.747 -16.859 9.110 -99.200 -91.000 TYR 94 0.840 -0.267 -11.497 12.872 -99.200 -91.000 PHE 100 1.000 6.773 -5.140 14.348 -99.200 -91.000 HIS 106 0.900 13.767 15.589 11.594 -99.200 -91.000 PHE 110 1.000 16.820 15.457 25.226 -99.200 -91.000 PHE 120 1.000 10.237 17.987 14.008 -99.200 -91.000 PHE 134 1.000 10.872 9.730 -2.416 -99.200 -91.000 PHE 137 1.000 14.464 7.510 5.511 -99.200 -91.000 PHE 141 1.000 12.848 11.451 9.054 -99.200 -91.000 HIS 163 0.900 -5.444 -3.945 11.983 -99.200 -91.000 TYR 201 0.840 -12.222 5.402 22.014 -99.200 -91.000 HIS 205 0.900 -14.395 9.169 22.860 -99.200 -91.000 TYR 209 0.840 -15.114 -0.745 14.876 -99.200 -91.000 TYR 218 0.840 -14.637 2.467 -1.775 -99.200 -91.000 TYR 219 0.840 -6.394 -0.913 -3.191 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pvyA1 ASN 2 HA 0.01 0.08 0.20 -0.75 4.76 4.30 1pvyA1 ASN 2 HB2 0.01 -0.18 0.19 -0.04 2.88 2.85 1pvyA1 ASN 2 HB3 0.01 0.06 0.07 -0.04 2.79 2.89 1pvyA1 ASN 2 HD21 0.04 0.06 0.03 -0.04 7.03 7.12 1pvyA1 ASN 2 HD22 0.04 -0.06 0.06 -0.04 7.74 7.73 1pvyA1 ASN 3 H -0.02 0.17 0.12 -0.55 8.53 8.26 1pvyA1 ASN 3 HA -0.01 0.12 0.49 -0.75 4.76 4.60 1pvyA1 ASN 3 HB2 -0.02 -0.03 0.09 -0.04 2.88 2.89 1pvyA1 ASN 3 HB3 0.00 0.03 0.02 -0.04 2.79 2.80 1pvyA1 ASN 3 HD21 0.00 0.03 0.04 -0.04 7.03 7.06 1pvyA1 ASN 3 HD22 0.01 0.06 0.06 -0.04 7.74 7.83 1pvyA1 VAL 4 H -0.12 0.18 -0.21 -0.55 8.24 7.55 1pvyA1 VAL 4 HA -0.12 0.04 0.36 -0.75 4.13 3.65 1pvyA1 VAL 4 HB -0.67 0.09 0.02 -0.04 2.12 1.53 1pvyA1 VAL 4 HG13 -0.55 0.02 -0.16 -0.04 0.97 0.24 1pvyA1 VAL 4 HG23 -0.10 0.01 -0.09 -0.04 0.95 0.73 1pvyA1 GLU 5 H -0.20 0.25 -0.27 -0.55 8.60 7.84 1pvyA1 GLU 5 HA -0.10 0.08 0.35 -0.75 4.29 3.86 1pvyA1 GLU 5 HB2 -0.03 0.18 0.11 -0.04 2.09 2.31 1pvyA1 GLU 5 HB3 -0.00 0.01 -0.04 -0.04 1.99 1.91 1pvyA1 GLU 5 HG2 0.07 0.03 0.02 -0.04 2.34 2.41 1pvyA1 GLU 5 HG3 -0.06 -0.05 -0.00 -0.04 2.34 2.19 1pvyA1 LYS 6 H -0.04 0.30 -0.32 -0.55 8.42 7.81 1pvyA1 LYS 6 HA -0.00 0.06 0.42 -0.75 4.32 4.04 1pvyA1 LYS 6 HB2 -0.01 0.07 0.17 -0.04 1.87 2.06 1pvyA1 LYS 6 HB3 0.00 -0.01 -0.00 -0.04 1.79 1.74 1pvyA1 LYS 6 HG2 0.00 0.00 0.01 -0.04 1.46 1.43 1pvyA1 LYS 6 HG3 -0.01 0.20 0.06 -0.04 1.46 1.67 1pvyA1 LYS 6 HD2 0.00 -0.08 -0.03 -0.04 1.69 1.55 1pvyA1 LYS 6 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 1pvyA1 LYS 6 HE2 0.01 0.02 -0.03 -0.04 2.99 2.94 1pvyA1 LYS 6 HE3 0.00 -0.00 -0.08 -0.04 2.99 2.87 1pvyA1 ALA 7 H -0.03 0.62 -0.17 -0.55 8.40 8.28 1pvyA1 ALA 7 HA 0.01 -0.02 0.39 -0.75 4.34 3.98 1pvyA1 ALA 7 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 1pvyA1 ILE 8 H -0.04 0.58 -0.23 -0.55 8.25 8.02 1pvyA1 ILE 8 HA 0.02 -0.02 0.34 -0.75 4.18 3.77 1pvyA1 ILE 8 HB -0.02 0.09 0.16 -0.04 1.89 2.08 1pvyA1 ILE 8 HG12 0.04 0.03 -0.16 -0.04 1.49 1.36 1pvyA1 ILE 8 HG13 0.04 0.02 -0.08 -0.04 1.21 1.15 1pvyA1 ILE 8 HG23 0.04 0.01 -0.20 -0.04 0.93 0.73 1pvyA1 ILE 8 HD13 -0.07 -0.05 -0.15 -0.04 0.88 0.58 1pvyA1 GLU 9 H 0.00 0.57 -0.11 -0.55 8.60 8.52 1pvyA1 GLU 9 HA 0.02 0.04 0.41 -0.75 4.29 4.00 1pvyA1 GLU 9 HB2 0.00 0.12 0.17 -0.04 2.09 2.35 1pvyA1 GLU 9 HB3 0.00 -0.04 0.00 -0.04 1.99 1.92 1pvyA1 GLU 9 HG2 0.01 0.15 0.06 -0.04 2.34 2.52 1pvyA1 GLU 9 HG3 0.01 -0.06 0.01 -0.04 2.34 2.26 1pvyA1 ALA 10 H 0.01 0.45 -0.32 -0.55 8.40 7.99 1pvyA1 ALA 10 HA 0.00 0.03 0.43 -0.75 4.34 4.06 1pvyA1 ALA 10 HB3 0.02 0.04 0.05 -0.04 1.41 1.48 1pvyA1 LEU 11 H 0.03 0.61 -0.05 -0.55 8.37 8.42 1pvyA1 LEU 11 HA 0.06 0.07 0.47 -0.75 4.35 4.20 1pvyA1 LEU 11 HB2 0.06 0.17 0.11 -0.04 1.64 1.95 1pvyA1 LEU 11 HB3 0.09 -0.10 -0.02 -0.04 1.64 1.58 1pvyA1 LEU 11 HG 0.03 0.20 -0.02 -0.04 1.64 1.81 1pvyA1 LEU 11 HD13 0.04 -0.03 -0.19 -0.04 0.93 0.71 1pvyA1 LEU 11 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.77 1pvyA1 LYS 12 H 0.05 0.51 -0.26 -0.55 8.42 8.17 1pvyA1 LYS 12 HA 0.24 0.01 0.43 -0.75 4.32 4.25 1pvyA1 LYS 12 HB2 0.02 0.12 0.12 -0.04 1.87 2.09 1pvyA1 LYS 12 HB3 0.05 -0.05 0.06 -0.04 1.79 1.80 1pvyA1 LYS 12 HG2 0.10 0.04 0.05 -0.04 1.46 1.61 1pvyA1 LYS 12 HG3 0.07 0.14 0.08 -0.04 1.46 1.72 1pvyA1 LYS 12 HD2 0.04 -0.07 -0.07 -0.04 1.69 1.54 1pvyA1 LYS 12 HD3 0.05 -0.05 0.01 -0.04 1.68 1.65 1pvyA1 LYS 12 HE2 0.06 0.37 0.09 -0.04 2.99 3.48 1pvyA1 LYS 12 HE3 0.05 -0.11 -0.01 -0.04 2.99 2.89 1pvyA1 LYS 13 H -0.04 0.32 -0.43 -0.55 8.42 7.71 1pvyA1 LYS 13 HA -0.21 0.10 0.66 -0.75 4.32 4.12 1pvyA1 LYS 13 HB2 -0.04 0.09 0.16 -0.04 1.87 2.05 1pvyA1 LYS 13 HB3 -0.07 -0.08 0.15 -0.04 1.79 1.76 1pvyA1 LYS 13 HG2 -0.06 -0.04 0.03 -0.04 1.46 1.34 1pvyA1 LYS 13 HG3 -0.04 0.12 0.02 -0.04 1.46 1.51 1pvyA1 LYS 13 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.61 1pvyA1 LYS 13 HD3 -0.03 -0.05 0.02 -0.04 1.68 1.58 1pvyA1 LYS 13 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.90 1pvyA1 LYS 13 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.94 1pvyA1 GLY 14 H -0.13 0.38 -0.46 -0.55 8.43 7.67 1pvyA1 GLY 14 HA2 0.09 -0.04 0.33 -0.51 4.01 3.89 1pvyA1 GLY 14 HA3 -0.13 0.06 0.51 -0.51 4.01 3.94 1pvyA1 GLU 15 H 0.01 0.44 -0.02 -0.55 8.60 8.49 1pvyA1 GLU 15 HA 0.12 0.13 0.77 -0.75 4.29 4.55 1pvyA1 GLU 15 HB2 0.02 -0.01 -0.06 -0.04 2.09 2.00 1pvyA1 GLU 15 HB3 0.04 -0.02 0.09 -0.04 1.99 2.06 1pvyA1 GLU 15 HG2 0.03 0.00 -0.10 -0.04 2.34 2.22 1pvyA1 GLU 15 HG3 -0.01 0.04 -0.21 -0.04 2.34 2.12 1pvyA1 ILE 16 H 0.05 0.13 0.15 -0.55 8.25 8.04 1pvyA1 ILE 16 HA -0.05 0.32 0.87 -0.75 4.18 4.56 1pvyA1 ILE 16 HB 0.05 -0.01 0.10 -0.04 1.89 2.00 1pvyA1 ILE 16 HG12 -0.11 0.03 -0.18 -0.04 1.49 1.18 1pvyA1 ILE 16 HG13 -0.11 0.00 -0.14 -0.04 1.21 0.92 1pvyA1 ILE 16 HG23 0.01 -0.04 -0.18 -0.04 0.93 0.68 1pvyA1 ILE 16 HD13 0.07 -0.02 -0.07 -0.04 0.88 0.82 1pvyA1 ILE 17 H -0.01 0.53 0.40 -0.55 8.25 8.63 1pvyA1 ILE 17 HA 0.04 0.18 0.92 -0.75 4.18 4.56 1pvyA1 ILE 17 HB 0.05 0.07 0.12 -0.04 1.89 2.09 1pvyA1 ILE 17 HG12 0.02 0.07 0.00 -0.04 1.49 1.54 1pvyA1 ILE 17 HG13 0.04 -0.06 -0.41 -0.04 1.21 0.74 1pvyA1 ILE 17 HG23 0.03 0.03 -0.16 -0.04 0.93 0.79 1pvyA1 ILE 17 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.72 1pvyA1 LEU 18 H 0.06 0.71 0.31 -0.55 8.37 8.91 1pvyA1 LEU 18 HA -0.02 0.29 1.05 -0.75 4.35 4.92 1pvyA1 LEU 18 HB2 -0.22 -0.03 0.11 -0.04 1.64 1.46 1pvyA1 LEU 18 HB3 -0.31 -0.06 -0.08 -0.04 1.64 1.15 1pvyA1 LEU 18 HG -0.05 0.03 -0.20 -0.04 1.64 1.38 1pvyA1 LEU 18 HD13 -0.29 -0.01 -0.10 -0.04 0.93 0.49 1pvyA1 LEU 18 HD23 -0.10 0.02 -0.24 -0.04 0.89 0.54 1pvyA1 VAL 19 H 0.08 0.63 0.24 -0.55 8.24 8.64 1pvyA1 VAL 19 HA 0.24 0.24 1.06 -0.75 4.13 4.91 1pvyA1 VAL 19 HB 0.17 -0.04 0.04 -0.04 2.12 2.26 1pvyA1 VAL 19 HG13 0.14 -0.03 -0.36 -0.04 0.97 0.67 1pvyA1 VAL 19 HG23 0.08 0.01 -0.31 -0.04 0.95 0.70 1pvyA1 TYR 20 H 0.37 0.77 0.27 -0.55 8.29 9.15 1pvyA1 TYR 20 HA 0.24 0.23 0.84 -0.75 4.56 5.12 1pvyA1 TYR 20 HB2 0.33 0.03 -0.04 -0.04 3.06 3.34 1pvyA1 TYR 20 HB3 0.03 0.03 0.15 -0.04 2.98 3.14 1pvyA1 TYR 20 HD2 0.05 -0.01 -0.36 -0.04 7.15 6.79 1pvyA1 TYR 20 HE2 0.01 0.09 -0.26 -0.04 6.85 6.65 1pvyA1 ASP 21 H -0.31 0.44 0.24 -0.55 8.40 8.22 1pvyA1 ASP 21 HA -0.31 0.12 0.54 -0.75 4.63 4.23 1pvyA1 ASP 21 HB2 -0.41 0.15 0.10 -0.04 2.71 2.51 1pvyA1 ASP 21 HB3 -1.08 -0.01 0.11 -0.04 2.70 1.67 1pvyA1 SER 22 H -0.58 0.10 0.17 -0.55 8.46 7.60 1pvyA1 SER 22 HA -0.07 0.11 0.54 -0.75 4.49 4.32 1pvyA1 SER 22 HB2 -0.08 0.20 0.01 -0.04 3.95 4.04 1pvyA1 SER 22 HB3 -0.13 -0.01 -0.16 -0.04 3.93 3.59 1pvyA1 ASP 23 H 0.11 0.21 0.15 -0.55 8.40 8.33 1pvyA1 ASP 23 HA 0.13 0.09 0.43 -0.75 4.63 4.53 1pvyA1 ASP 23 HB2 0.06 0.00 0.10 -0.04 2.71 2.84 1pvyA1 ASP 23 HB3 0.07 0.11 0.06 -0.04 2.70 2.89 1pvyA1 GLU 24 H -0.00 -0.03 -0.22 -0.55 8.60 7.81 1pvyA1 GLU 24 HA 0.01 0.24 0.60 -0.75 4.29 4.38 1pvyA1 GLU 24 HB2 -0.01 -0.08 0.04 -0.04 2.09 2.00 1pvyA1 GLU 24 HB3 -0.00 0.09 0.17 -0.04 1.99 2.20 1pvyA1 GLU 24 HG2 0.01 0.03 0.03 -0.04 2.34 2.36 1pvyA1 GLU 24 HG3 0.01 0.09 0.01 -0.04 2.34 2.41 1pvyA1 ARG 25 H -0.06 0.25 -0.77 -0.55 8.46 7.32 1pvyA1 ARG 25 HA 0.00 0.33 0.79 -0.75 4.34 4.71 1pvyA1 ARG 25 HB2 -0.07 0.03 -0.12 -0.04 1.90 1.69 1pvyA1 ARG 25 HB3 -0.16 -0.24 0.20 -0.04 1.80 1.57 1pvyA1 ARG 25 HG2 -0.10 -0.25 0.17 -0.04 1.67 1.45 1pvyA1 ARG 25 HG3 0.05 0.33 0.15 -0.04 1.67 2.16 1pvyA1 ARG 25 HD2 -0.04 0.07 0.01 -0.04 3.22 3.21 1pvyA1 ARG 25 HD3 -0.13 -0.04 0.07 -0.04 3.22 3.08 1pvyA1 GLU 26 H -0.19 0.03 0.19 -0.55 8.60 8.08 1pvyA1 GLU 26 HA -0.18 0.19 0.42 -0.75 4.29 3.96 1pvyA1 GLU 26 HB2 -0.17 -0.19 0.17 -0.04 2.09 1.87 1pvyA1 GLU 26 HB3 -0.22 0.07 0.07 -0.04 1.99 1.88 1pvyA1 GLU 26 HG2 -1.06 0.10 0.04 -0.04 2.34 1.38 1pvyA1 GLU 26 HG3 -0.44 -0.03 0.12 -0.04 2.34 1.95 1pvyA1 GLY 27 H -0.24 0.00 -0.03 -0.55 8.43 7.61 1pvyA1 GLY 27 HA2 -0.14 -0.08 0.17 -0.51 4.01 3.44 1pvyA1 GLY 27 HA3 0.03 0.20 0.53 -0.51 4.01 4.26 1pvyA1 GLU 28 H -0.16 -0.11 -0.08 -0.55 8.60 7.70 1pvyA1 GLU 28 HA 0.11 0.38 1.06 -0.75 4.29 5.08 1pvyA1 GLU 28 HB2 -0.00 -0.15 -0.03 -0.04 2.09 1.87 1pvyA1 GLU 28 HB3 -0.04 0.05 -0.03 -0.04 1.99 1.93 1pvyA1 GLU 28 HG2 -0.01 0.07 -0.03 -0.04 2.34 2.33 1pvyA1 GLU 28 HG3 -0.04 0.18 -0.38 -0.04 2.34 2.07 1pvyA1 THR 29 H 0.08 0.33 0.20 -0.55 8.28 8.35 1pvyA1 THR 29 HA 0.23 0.23 0.95 -0.75 4.39 5.05 1pvyA1 THR 29 HB 0.04 0.05 0.09 -0.04 4.32 4.46 1pvyA1 THR 29 HG23 -0.03 0.01 -0.30 -0.04 1.22 0.86 1pvyA1 ASP 30 H -0.10 0.57 0.26 -0.55 8.40 8.58 1pvyA1 ASP 30 HA -0.19 0.23 0.93 -0.75 4.63 4.84 1pvyA1 ASP 30 HB2 -0.34 -0.01 0.05 -0.04 2.71 2.36 1pvyA1 ASP 30 HB3 -0.20 0.13 -0.15 -0.04 2.70 2.44 1pvyA1 MET 31 H -0.12 0.62 0.35 -0.55 8.47 8.77 1pvyA1 MET 31 HA -0.07 0.18 0.67 -0.75 4.52 4.54 1pvyA1 MET 31 HB2 -0.10 0.04 0.18 -0.04 2.15 2.22 1pvyA1 MET 31 HB3 -0.06 0.00 -0.05 -0.04 2.03 1.88 1pvyA1 MET 31 HG2 -0.06 0.04 -0.06 -0.04 2.63 2.51 1pvyA1 MET 31 HG3 -0.17 -0.02 -0.07 -0.04 2.56 2.26 1pvyA1 MET 31 HE3 -0.35 -0.01 -0.25 -0.04 2.10 1.44 1pvyA1 VAL 32 H -0.03 0.57 0.37 -0.55 8.24 8.60 1pvyA1 VAL 32 HA -0.04 0.28 1.05 -0.75 4.13 4.66 1pvyA1 VAL 32 HB 0.00 0.00 -0.00 -0.04 2.12 2.08 1pvyA1 VAL 32 HG13 -0.00 -0.02 -0.18 -0.04 0.97 0.73 1pvyA1 VAL 32 HG23 -0.00 0.01 -0.35 -0.04 0.95 0.56 1pvyA1 VAL 33 H -0.05 0.46 0.34 -0.55 8.24 8.43 1pvyA1 VAL 33 HA -0.07 0.31 0.80 -0.75 4.13 4.42 1pvyA1 VAL 33 HB -0.31 -0.00 -0.24 -0.04 2.12 1.53 1pvyA1 VAL 33 HG13 -0.14 -0.01 -0.17 -0.04 0.97 0.61 1pvyA1 VAL 33 HG23 -0.44 0.08 -0.21 -0.04 0.95 0.34 1pvyA1 ALA 34 H 0.05 0.32 0.14 -0.55 8.40 8.35 1pvyA1 ALA 34 HA -0.01 0.10 0.75 -0.75 4.34 4.43 1pvyA1 ALA 34 HB3 0.09 0.04 0.15 -0.04 1.41 1.65 1pvyA1 SER 35 H -0.04 0.50 0.33 -0.55 8.46 8.70 1pvyA1 SER 35 HA -0.01 0.00 0.20 -0.75 4.49 3.93 1pvyA1 SER 35 HB2 -0.05 0.06 -0.09 -0.04 3.95 3.83 1pvyA1 SER 35 HB3 -0.02 0.03 -0.13 -0.04 3.93 3.76 1pvyA1 GLN 36 H -0.19 0.15 -0.19 -0.55 8.47 7.69 1pvyA1 GLN 36 HA -0.15 0.06 0.42 -0.75 4.36 3.94 1pvyA1 GLN 36 HB2 -0.36 0.05 0.08 -0.04 2.15 1.89 1pvyA1 GLN 36 HB3 -0.27 -0.04 0.12 -0.04 2.02 1.79 1pvyA1 GLN 36 HG2 -0.70 -0.10 -0.02 -0.04 2.40 1.54 1pvyA1 GLN 36 HG3 -1.90 0.10 -0.18 -0.04 2.39 0.37 1pvyA1 GLN 36 HE21 -0.18 0.02 0.08 -0.04 6.97 6.86 1pvyA1 GLN 36 HE22 -0.51 0.06 0.01 -0.04 7.69 7.21 1pvyA1 PHE 37 H -0.07 0.37 -0.45 -0.55 8.34 7.64 1pvyA1 PHE 37 HA 0.05 0.22 0.89 -0.75 4.62 5.02 1pvyA1 PHE 37 HB2 0.04 0.02 0.10 -0.04 3.15 3.27 1pvyA1 PHE 37 HB3 0.09 0.00 0.19 -0.04 3.06 3.30 1pvyA1 PHE 37 HD2 0.02 0.05 0.03 -0.04 7.28 7.34 1pvyA1 PHE 37 HE2 0.01 -0.02 0.03 -0.04 7.38 7.36 1pvyA1 PHE 37 HZ 0.01 -0.00 0.03 -0.04 7.32 7.33 1pvyA1 ILE 38 H 0.10 0.36 -0.22 -0.55 8.25 7.94 1pvyA1 ILE 38 HA 0.43 -0.01 0.33 -0.75 4.18 4.18 1pvyA1 ILE 38 HB 0.07 -0.02 0.04 -0.04 1.89 1.93 1pvyA1 ILE 38 HG12 0.14 -0.02 -0.10 -0.04 1.49 1.47 1pvyA1 ILE 38 HG13 0.26 -0.12 0.07 -0.04 1.21 1.38 1pvyA1 ILE 38 HG23 0.08 -0.00 -0.11 -0.04 0.93 0.86 1pvyA1 ILE 38 HD13 0.05 -0.01 -0.13 -0.04 0.88 0.74 1pvyA1 THR 39 H 0.41 0.06 0.24 -0.55 8.28 8.44 1pvyA1 THR 39 HA 0.06 0.33 0.86 -0.75 4.39 4.88 1pvyA1 THR 39 HB -0.07 -0.01 0.18 -0.04 4.32 4.38 1pvyA1 THR 39 HG23 -0.03 0.11 -0.10 -0.04 1.22 1.15 1pvyA1 PRO 40 HA 0.04 0.15 0.44 -0.51 4.44 4.56 1pvyA1 PRO 40 HB2 0.01 0.06 0.02 -0.04 2.28 2.33 1pvyA1 PRO 40 HB3 0.03 -0.10 -0.13 -0.04 2.02 1.77 1pvyA1 PRO 40 HG2 0.03 0.09 0.06 -0.04 2.03 2.16 1pvyA1 PRO 40 HG3 0.05 0.08 0.03 -0.04 2.03 2.15 1pvyA1 PRO 40 HD2 0.01 0.16 0.23 -0.04 3.68 4.03 1pvyA1 PRO 40 HD3 0.05 0.26 0.14 -0.04 3.65 4.06 1pvyA1 GLU 41 H -0.06 0.20 -0.18 -0.55 8.60 8.02 1pvyA1 GLU 41 HA -0.02 0.07 0.40 -0.75 4.29 3.98 1pvyA1 GLU 41 HB2 -0.06 0.03 0.07 -0.04 2.09 2.09 1pvyA1 GLU 41 HB3 -0.17 0.06 0.02 -0.04 1.99 1.85 1pvyA1 GLU 41 HG2 -0.04 -0.00 -0.13 -0.04 2.34 2.12 1pvyA1 GLU 41 HG3 -0.03 -0.02 0.04 -0.04 2.34 2.29 1pvyA1 HIS 42 H -0.12 0.13 -0.28 -0.55 8.41 7.59 1pvyA1 HIS 42 HA 0.01 0.11 0.45 -0.75 4.63 4.46 1pvyA1 HIS 42 HB2 0.03 0.08 0.13 -0.04 3.26 3.46 1pvyA1 HIS 42 HB3 0.02 0.01 -0.12 -0.04 3.20 3.07 1pvyA1 HIS 42 HD2 0.02 -0.04 -0.04 -0.04 6.97 6.86 1pvyA1 HIS 42 HE1 0.07 0.35 0.04 -0.04 7.75 8.17 1pvyA1 ILE 43 H 0.10 0.35 -0.17 -0.55 8.25 7.98 1pvyA1 ILE 43 HA 0.06 0.05 0.38 -0.75 4.18 3.93 1pvyA1 ILE 43 HB 0.05 0.08 0.20 -0.04 1.89 2.18 1pvyA1 ILE 43 HG12 0.06 -0.04 -0.07 -0.04 1.49 1.41 1pvyA1 ILE 43 HG13 0.06 0.01 -0.06 -0.04 1.21 1.18 1pvyA1 ILE 43 HG23 0.04 -0.00 -0.09 -0.04 0.93 0.83 1pvyA1 ILE 43 HD13 0.10 -0.05 -0.05 -0.04 0.88 0.84 1pvyA1 ARG 44 H 0.03 0.45 -0.18 -0.55 8.46 8.22 1pvyA1 ARG 44 HA 0.02 0.01 0.38 -0.75 4.34 3.99 1pvyA1 ARG 44 HB2 0.01 -0.05 0.11 -0.04 1.90 1.93 1pvyA1 ARG 44 HB3 0.01 0.09 0.15 -0.04 1.80 2.01 1pvyA1 ARG 44 HG2 0.01 0.05 -0.11 -0.04 1.67 1.57 1pvyA1 ARG 44 HG3 0.01 -0.03 0.05 -0.04 1.67 1.67 1pvyA1 ARG 44 HD2 0.01 0.03 -0.01 -0.04 3.22 3.20 1pvyA1 ARG 44 HD3 0.01 -0.06 0.01 -0.04 3.22 3.13 1pvyA1 ILE 45 H 0.04 0.53 -0.17 -0.55 8.25 8.10 1pvyA1 ILE 45 HA 0.01 0.03 0.40 -0.75 4.18 3.86 1pvyA1 ILE 45 HB 0.06 0.08 0.18 -0.04 1.89 2.18 1pvyA1 ILE 45 HG12 0.03 0.00 -0.00 -0.04 1.49 1.47 1pvyA1 ILE 45 HG13 0.01 -0.02 0.02 -0.04 1.21 1.18 1pvyA1 ILE 45 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.76 1pvyA1 ILE 45 HD13 0.01 0.07 0.00 -0.04 0.88 0.92 1pvyA1 MET 46 H 0.03 0.53 -0.28 -0.55 8.47 8.19 1pvyA1 MET 46 HA -0.04 -0.01 0.39 -0.75 4.52 4.11 1pvyA1 MET 46 HB2 0.01 0.13 0.15 -0.04 2.15 2.41 1pvyA1 MET 46 HB3 -0.01 -0.06 -0.09 -0.04 2.03 1.83 1pvyA1 MET 46 HG2 -0.04 -0.08 -0.05 -0.04 2.63 2.42 1pvyA1 MET 46 HG3 0.01 0.08 -0.04 -0.04 2.56 2.57 1pvyA1 MET 46 HE3 -0.05 0.04 -0.30 -0.04 2.10 1.75 1pvyA1 ARG 47 H 0.01 0.60 -0.01 -0.55 8.46 8.50 1pvyA1 ARG 47 HA -0.01 0.04 0.45 -0.75 4.34 4.07 1pvyA1 ARG 47 HB2 0.00 0.01 0.05 -0.04 1.90 1.92 1pvyA1 ARG 47 HB3 0.01 -0.02 0.08 -0.04 1.80 1.82 1pvyA1 ARG 47 HG2 0.01 0.11 0.13 -0.04 1.67 1.88 1pvyA1 ARG 47 HG3 0.01 0.05 -0.04 -0.04 1.67 1.64 1pvyA1 ARG 47 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 1pvyA1 ARG 47 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.15 1pvyA1 LYS 48 H -0.00 0.47 -0.21 -0.55 8.42 8.12 1pvyA1 LYS 48 HA -0.00 0.11 0.62 -0.75 4.32 4.29 1pvyA1 LYS 48 HB2 0.01 0.08 0.13 -0.04 1.87 2.05 1pvyA1 LYS 48 HB3 0.01 -0.04 -0.01 -0.04 1.79 1.71 1pvyA1 LYS 48 HG2 0.01 -0.03 0.01 -0.04 1.46 1.41 1pvyA1 LYS 48 HG3 0.01 -0.02 0.04 -0.04 1.46 1.44 1pvyA1 LYS 48 HD2 0.01 0.02 -0.05 -0.04 1.69 1.62 1pvyA1 LYS 48 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1pvyA1 LYS 48 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 1pvyA1 LYS 48 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 1pvyA1 ASP 49 H -0.03 0.54 -0.02 -0.55 8.40 8.34 1pvyA1 ASP 49 HA -0.03 0.16 0.75 -0.75 4.63 4.76 1pvyA1 ASP 49 HB2 -0.05 0.21 0.10 -0.04 2.71 2.93 1pvyA1 ASP 49 HB3 -0.19 -0.07 0.02 -0.04 2.70 2.42 1pvyA1 ALA 50 H -0.07 0.37 -0.04 -0.55 8.40 8.11 1pvyA1 ALA 50 HA -0.15 -0.02 0.80 -0.75 4.34 4.21 1pvyA1 ALA 50 HB3 -0.10 0.02 -0.01 -0.04 1.41 1.28 1pvyA1 GLY 51 H -0.04 0.43 0.18 -0.55 8.43 8.45 1pvyA1 GLY 51 HA2 -0.02 0.15 0.41 -0.51 4.01 4.04 1pvyA1 GLY 51 HA3 -0.03 0.13 0.67 -0.51 4.01 4.28 1pvyA1 GLY 52 H -0.04 0.33 -0.13 -0.55 8.43 8.04 1pvyA1 GLY 52 HA2 -0.01 0.13 0.57 -0.51 4.01 4.19 1pvyA1 GLY 52 HA3 -0.03 -0.16 0.41 -0.51 4.01 3.73 1pvyA1 LEU 53 H 0.01 0.00 0.17 -0.55 8.37 8.01 1pvyA1 LEU 53 HA 0.03 0.18 0.56 -0.75 4.35 4.36 1pvyA1 LEU 53 HB2 0.08 -0.09 0.06 -0.04 1.64 1.65 1pvyA1 LEU 53 HB3 0.08 0.06 0.02 -0.04 1.64 1.76 1pvyA1 LEU 53 HG 0.08 -0.05 0.07 -0.04 1.64 1.70 1pvyA1 LEU 53 HD13 0.21 -0.00 -0.01 -0.04 0.93 1.10 1pvyA1 LEU 53 HD23 0.03 0.04 -0.02 -0.04 0.89 0.90 1pvyA1 ILE 54 H 0.03 0.22 0.15 -0.55 8.25 8.10 1pvyA1 ILE 54 HA 0.01 0.24 0.88 -0.75 4.18 4.56 1pvyA1 ILE 54 HB 0.03 0.01 0.20 -0.04 1.89 2.09 1pvyA1 ILE 54 HG12 0.00 -0.00 -0.16 -0.04 1.49 1.29 1pvyA1 ILE 54 HG13 0.01 0.08 -0.25 -0.04 1.21 1.00 1pvyA1 ILE 54 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.76 1pvyA1 ILE 54 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.81 1pvyA1 CYS 55 H 0.01 0.56 0.21 -0.55 8.50 8.73 1pvyA1 CYS 55 HA 0.06 0.30 0.96 -0.75 4.58 5.15 1pvyA1 CYS 55 HB2 0.02 -0.07 -0.07 -0.04 2.97 2.82 1pvyA1 CYS 55 HB3 0.07 0.01 -0.17 -0.04 2.97 2.84 1pvyA1 THR 56 H 0.04 0.66 0.33 -0.55 8.28 8.76 1pvyA1 THR 56 HA 0.00 0.28 1.20 -0.75 4.39 5.11 1pvyA1 THR 56 HB 0.01 -0.00 0.09 -0.04 4.32 4.38 1pvyA1 THR 56 HG23 -0.02 0.01 -0.18 -0.04 1.22 0.99 1pvyA1 ALA 57 H -0.01 0.54 0.27 -0.55 8.40 8.66 1pvyA1 ALA 57 HA -0.01 0.14 0.75 -0.75 4.34 4.46 1pvyA1 ALA 57 HB3 -0.01 -0.04 -0.01 -0.04 1.41 1.31 1pvyA1 LEU 58 H -0.04 0.55 0.33 -0.55 8.37 8.67 1pvyA1 LEU 58 HA -0.01 0.23 1.16 -0.75 4.35 4.98 1pvyA1 LEU 58 HB2 -0.07 0.07 0.15 -0.04 1.64 1.75 1pvyA1 LEU 58 HB3 -0.05 0.01 -0.03 -0.04 1.64 1.54 1pvyA1 LEU 58 HG -0.06 0.02 -0.05 -0.04 1.64 1.51 1pvyA1 LEU 58 HD13 -0.05 -0.02 -0.39 -0.04 0.93 0.43 1pvyA1 LEU 58 HD23 -0.14 -0.00 -0.13 -0.04 0.89 0.58 1pvyA1 HIS 59 H 0.09 0.54 0.30 -0.55 8.41 8.80 1pvyA1 HIS 59 HA -0.02 0.05 0.48 -0.75 4.63 4.37 1pvyA1 HIS 59 HB2 -0.01 0.24 0.28 -0.04 3.26 3.73 1pvyA1 HIS 59 HB3 -0.01 -0.15 0.18 -0.04 3.20 3.18 1pvyA1 HIS 59 HD2 0.01 0.07 0.02 -0.04 6.97 7.03 1pvyA1 HIS 59 HE1 0.02 0.03 0.04 -0.04 7.75 7.80 1pvyA1 PRO 60 HA -0.07 0.11 0.42 -0.51 4.44 4.39 1pvyA1 PRO 60 HB2 -0.03 0.02 -0.05 -0.04 2.28 2.19 1pvyA1 PRO 60 HB3 -0.06 0.21 -0.01 -0.04 2.02 2.12 1pvyA1 PRO 60 HG2 -0.29 -0.04 0.09 -0.04 2.03 1.75 1pvyA1 PRO 60 HG3 -0.22 0.04 -0.06 -0.04 2.03 1.75 1pvyA1 PRO 60 HD2 -1.06 0.05 0.23 -0.04 3.68 2.85 1pvyA1 PRO 60 HD3 -0.26 0.17 0.03 -0.04 3.65 3.55 1pvyA1 ASP 61 H 0.59 0.10 -0.24 -0.55 8.40 8.30 1pvyA1 ASP 61 HA 0.05 0.09 0.39 -0.75 4.63 4.41 1pvyA1 ASP 61 HB2 0.05 -0.03 0.06 -0.04 2.71 2.75 1pvyA1 ASP 61 HB3 -0.00 0.09 -0.02 -0.04 2.70 2.72 1pvyA1 ILE 62 H 0.12 0.12 -0.22 -0.55 8.25 7.73 1pvyA1 ILE 62 HA 0.10 0.07 0.38 -0.75 4.18 3.97 1pvyA1 ILE 62 HB 0.02 0.12 0.08 -0.04 1.89 2.08 1pvyA1 ILE 62 HG12 0.01 0.03 -0.01 -0.04 1.49 1.48 1pvyA1 ILE 62 HG13 0.09 0.04 0.00 -0.04 1.21 1.30 1pvyA1 ILE 62 HG23 -0.01 0.00 -0.19 -0.04 0.93 0.68 1pvyA1 ILE 62 HD13 0.04 -0.05 0.06 -0.04 0.88 0.89 1pvyA1 CYS 63 H -0.02 0.41 -0.20 -0.55 8.50 8.14 1pvyA1 CYS 63 HA -0.12 -0.01 0.38 -0.75 4.58 4.07 1pvyA1 CYS 63 HB2 -0.10 0.05 0.12 -0.04 2.97 3.01 1pvyA1 CYS 63 HB3 -0.15 0.20 0.04 -0.04 2.97 3.02 1pvyA1 ASN 64 H -0.05 0.57 -0.21 -0.55 8.53 8.30 1pvyA1 ASN 64 HA -0.06 0.03 0.47 -0.75 4.76 4.45 1pvyA1 ASN 64 HB2 -0.05 0.11 0.18 -0.04 2.88 3.07 1pvyA1 ASN 64 HB3 -0.06 -0.02 0.02 -0.04 2.79 2.68 1pvyA1 ASN 64 HD21 0.00 -0.10 -0.08 -0.04 7.03 6.81 1pvyA1 ASN 64 HD22 -0.00 -0.04 -0.07 -0.04 7.74 7.59 1pvyA1 LYS 65 H -0.14 0.49 -0.07 -0.55 8.42 8.15 1pvyA1 LYS 65 HA -0.26 0.05 0.45 -0.75 4.32 3.80 1pvyA1 LYS 65 HB2 -0.45 0.08 0.16 -0.04 1.87 1.62 1pvyA1 LYS 65 HB3 -1.43 -0.06 0.04 -0.04 1.79 0.31 1pvyA1 LYS 65 HG2 -0.43 -0.02 0.04 -0.04 1.46 1.02 1pvyA1 LYS 65 HG3 -0.29 0.04 0.05 -0.04 1.46 1.22 1pvyA1 LYS 65 HD2 -0.48 -0.02 -0.02 -0.04 1.69 1.12 1pvyA1 LYS 65 HD3 -1.32 -0.01 0.02 -0.04 1.68 0.33 1pvyA1 LYS 65 HE2 -0.24 -0.00 0.01 -0.04 2.99 2.71 1pvyA1 LYS 65 HE3 -0.17 -0.04 -0.01 -0.04 2.99 2.73 1pvyA1 LEU 66 H -0.10 0.24 -0.42 -0.55 8.37 7.55 1pvyA1 LEU 66 HA -0.02 0.15 0.78 -0.75 4.35 4.50 1pvyA1 LEU 66 HB2 -0.22 -0.01 0.05 -0.04 1.64 1.42 1pvyA1 LEU 66 HB3 -0.51 -0.05 -0.01 -0.04 1.64 1.04 1pvyA1 LEU 66 HG 0.11 0.05 -0.10 -0.04 1.64 1.65 1pvyA1 LEU 66 HD13 -0.66 -0.03 -0.12 -0.04 0.93 0.08 1pvyA1 LEU 66 HD23 -0.31 0.00 -0.01 -0.04 0.89 0.53 1pvyA1 GLY 67 H -0.07 0.29 -0.17 -0.55 8.43 7.93 1pvyA1 GLY 67 HA2 -0.04 -0.00 0.29 -0.51 4.01 3.75 1pvyA1 GLY 67 HA3 -0.00 0.06 0.51 -0.51 4.01 4.07 1pvyA1 ILE 68 H -0.08 0.34 0.02 -0.55 8.25 7.98 1pvyA1 ILE 68 HA -0.00 0.17 0.64 -0.75 4.18 4.24 1pvyA1 ILE 68 HB -0.12 -0.10 0.10 -0.04 1.89 1.73 1pvyA1 ILE 68 HG12 0.10 0.04 -0.13 -0.04 1.49 1.46 1pvyA1 ILE 68 HG13 -0.12 0.01 -0.24 -0.04 1.21 0.82 1pvyA1 ILE 68 HG23 -0.05 -0.00 -0.16 -0.04 0.93 0.67 1pvyA1 ILE 68 HD13 -0.27 -0.02 -0.11 -0.04 0.88 0.44 1pvyA1 PRO 69 HA -0.11 0.12 0.63 -0.51 4.44 4.57 1pvyA1 PRO 69 HB2 0.05 -0.02 0.03 -0.04 2.28 2.30 1pvyA1 PRO 69 HB3 0.00 0.07 -0.01 -0.04 2.02 2.05 1pvyA1 PRO 69 HG2 0.02 -0.04 -0.19 -0.04 2.03 1.78 1pvyA1 PRO 69 HG3 0.01 0.05 -0.01 -0.04 2.03 2.05 1pvyA1 PRO 69 HD2 0.01 -0.01 0.20 -0.04 3.68 3.84 1pvyA1 PRO 69 HD3 -0.00 0.47 0.28 -0.04 3.65 4.35 1pvyA1 PHE 70 H 0.15 0.09 0.13 -0.55 8.34 8.16 1pvyA1 PHE 70 HA 0.05 0.21 0.56 -0.75 4.62 4.69 1pvyA1 PHE 70 HB2 0.04 -0.09 0.12 -0.04 3.15 3.18 1pvyA1 PHE 70 HB3 0.05 -0.06 0.07 -0.04 3.06 3.08 1pvyA1 PHE 70 HD2 0.02 0.02 0.00 -0.04 7.28 7.28 1pvyA1 PHE 70 HE2 -0.01 0.05 0.01 -0.04 7.38 7.39 1pvyA1 PHE 70 HZ -0.02 -0.03 -0.18 -0.04 7.32 7.04 1pvyA1 MET 71 H 0.21 0.71 0.28 -0.55 8.47 9.13 1pvyA1 MET 71 HA 0.10 0.08 0.31 -0.75 4.52 4.26 1pvyA1 MET 71 HB2 0.10 0.18 -0.17 -0.04 2.15 2.22 1pvyA1 MET 71 HB3 0.15 -0.05 -0.03 -0.04 2.03 2.06 1pvyA1 MET 71 HG2 -0.02 0.05 -0.07 -0.04 2.63 2.55 1pvyA1 MET 71 HG3 0.05 -0.04 -0.21 -0.04 2.56 2.31 1pvyA1 MET 71 HE3 -0.00 0.06 -0.06 -0.04 2.10 2.06 1pvyA1 VAL 72 H 0.18 0.15 -0.13 -0.55 8.24 7.90 1pvyA1 VAL 72 HA 0.12 0.10 0.33 -0.75 4.13 3.92 1pvyA1 VAL 72 HB 0.14 0.07 -0.00 -0.04 2.12 2.28 1pvyA1 VAL 72 HG13 0.01 0.01 0.08 -0.04 0.97 1.03 1pvyA1 VAL 72 HG23 0.07 0.01 -0.01 -0.04 0.95 0.97 1pvyA1 ASP 73 H 0.18 0.14 -0.39 -0.55 8.40 7.79 1pvyA1 ASP 73 HA 0.14 0.06 0.43 -0.75 4.63 4.51 1pvyA1 ASP 73 HB2 0.16 0.15 0.08 -0.04 2.71 3.06 1pvyA1 ASP 73 HB3 0.11 0.04 -0.00 -0.04 2.70 2.80 1pvyA1 ILE 74 H 0.12 0.33 -0.20 -0.55 8.25 7.95 1pvyA1 ILE 74 HA 0.13 0.05 0.42 -0.75 4.18 4.03 1pvyA1 ILE 74 HB 0.08 0.10 0.14 -0.04 1.89 2.17 1pvyA1 ILE 74 HG12 0.05 0.01 -0.01 -0.04 1.49 1.50 1pvyA1 ILE 74 HG13 0.07 0.07 -0.05 -0.04 1.21 1.27 1pvyA1 ILE 74 HG23 0.09 -0.01 -0.12 -0.04 0.93 0.84 1pvyA1 ILE 74 HD13 0.04 -0.01 -0.08 -0.04 0.88 0.79 1pvyA1 LEU 75 H 0.11 0.56 -0.11 -0.55 8.37 8.38 1pvyA1 LEU 75 HA 0.10 0.01 0.34 -0.75 4.35 4.05 1pvyA1 LEU 75 HB2 0.12 0.08 0.07 -0.04 1.64 1.87 1pvyA1 LEU 75 HB3 0.09 -0.01 -0.05 -0.04 1.64 1.62 1pvyA1 LEU 75 HG 0.07 0.15 -0.03 -0.04 1.64 1.78 1pvyA1 LEU 75 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.84 1pvyA1 LEU 75 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.79 1pvyA1 GLU 76 H 0.14 0.64 -0.12 -0.55 8.60 8.72 1pvyA1 GLU 76 HA 0.07 0.02 0.38 -0.75 4.29 4.00 1pvyA1 GLU 76 HB2 0.12 0.02 0.10 -0.04 2.09 2.29 1pvyA1 GLU 76 HB3 0.13 0.05 0.19 -0.04 1.99 2.31 1pvyA1 GLU 76 HG2 0.06 0.02 -0.21 -0.04 2.34 2.17 1pvyA1 GLU 76 HG3 -0.02 -0.02 0.00 -0.04 2.34 2.26 1pvyA1 PHE 77 H 0.25 0.54 -0.18 -0.55 8.34 8.40 1pvyA1 PHE 77 HA 0.03 0.03 0.43 -0.75 4.62 4.36 1pvyA1 PHE 77 HB2 0.04 0.00 0.12 -0.04 3.15 3.28 1pvyA1 PHE 77 HB3 0.05 0.11 0.15 -0.04 3.06 3.34 1pvyA1 PHE 77 HD2 0.04 0.01 -0.06 -0.04 7.28 7.23 1pvyA1 PHE 77 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.33 1pvyA1 PHE 77 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 1pvyA1 ALA 78 H 0.20 0.60 -0.11 -0.55 8.40 8.54 1pvyA1 ALA 78 HA 0.03 0.03 0.49 -0.75 4.34 4.13 1pvyA1 ALA 78 HB3 0.25 -0.01 0.10 -0.04 1.41 1.71 1pvyA1 SER 79 H 0.04 0.46 -0.55 -0.55 8.46 7.87 1pvyA1 SER 79 HA 0.09 0.15 0.43 -0.75 4.49 4.40 1pvyA1 SER 79 HB2 0.02 -0.18 0.10 -0.04 3.95 3.84 1pvyA1 SER 79 HB3 0.05 0.06 0.03 -0.04 3.93 4.02 1pvyA1 GLN 80 H -0.16 0.40 -0.55 -0.55 8.47 7.62 1pvyA1 GLN 80 HA -0.12 0.04 0.42 -0.75 4.36 3.94 1pvyA1 GLN 80 HB2 -0.36 0.06 0.07 -0.04 2.15 1.88 1pvyA1 GLN 80 HB3 -0.21 -0.06 0.04 -0.04 2.02 1.75 1pvyA1 GLN 80 HG2 -0.15 -0.05 0.03 -0.04 2.40 2.19 1pvyA1 GLN 80 HG3 -0.28 0.17 0.12 -0.04 2.39 2.35 1pvyA1 GLN 80 HE21 -0.07 -0.04 0.01 -0.04 6.97 6.83 1pvyA1 GLN 80 HE22 -0.10 -0.02 0.02 -0.04 7.69 7.55 1pvyA1 LYS 81 H -0.17 0.37 -0.27 -0.55 8.42 7.79 1pvyA1 LYS 81 HA -0.28 0.17 0.88 -0.75 4.32 4.34 1pvyA1 LYS 81 HB2 -0.32 -0.02 0.01 -0.04 1.87 1.50 1pvyA1 LYS 81 HB3 -0.58 0.07 0.12 -0.04 1.79 1.36 1pvyA1 LYS 81 HG2 -1.60 -0.03 -0.21 -0.04 1.46 -0.42 1pvyA1 LYS 81 HG3 -0.48 -0.01 0.07 -0.04 1.46 0.99 1pvyA1 LYS 81 HD2 -0.23 0.00 0.00 -0.04 1.69 1.42 1pvyA1 LYS 81 HD3 -0.35 0.00 -0.01 -0.04 1.68 1.28 1pvyA1 LYS 81 HE2 -0.32 -0.02 -0.02 -0.04 2.99 2.59 1pvyA1 LYS 81 HE3 -0.20 -0.01 0.00 -0.04 2.99 2.75 1pvyA1 PHE 82 H -0.03 0.56 0.13 -0.55 8.34 8.45 1pvyA1 PHE 82 HA -0.02 0.13 0.87 -0.75 4.62 4.85 1pvyA1 PHE 82 HB2 -0.01 0.01 0.15 -0.04 3.15 3.27 1pvyA1 PHE 82 HB3 -0.00 -0.07 0.06 -0.04 3.06 3.01 1pvyA1 PHE 82 HD2 -0.00 0.07 0.03 -0.04 7.28 7.33 1pvyA1 PHE 82 HE2 0.01 0.01 -0.01 -0.04 7.38 7.34 1pvyA1 PHE 82 HZ 0.01 0.01 -0.02 -0.04 7.32 7.27 1pvyA1 LYS 83 H 0.02 0.25 0.01 -0.55 8.42 8.15 1pvyA1 LYS 83 HA 0.02 0.23 0.34 -0.75 4.32 4.15 1pvyA1 LYS 83 HB2 0.02 -0.04 0.08 -0.04 1.87 1.88 1pvyA1 LYS 83 HB3 0.01 0.00 0.03 -0.04 1.79 1.78 1pvyA1 LYS 83 HG2 -0.03 0.09 -0.00 -0.04 1.46 1.48 1pvyA1 LYS 83 HG3 -0.03 0.05 0.00 -0.04 1.46 1.44 1pvyA1 LYS 83 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 1pvyA1 LYS 83 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.61 1pvyA1 LYS 83 HE2 -0.03 0.03 0.00 -0.04 2.99 2.95 1pvyA1 LYS 83 HE3 -0.04 0.04 0.01 -0.04 2.99 2.96 1pvyA1 VAL 84 H 0.08 0.09 -0.21 -0.55 8.24 7.65 1pvyA1 VAL 84 HA 0.04 0.06 0.31 -0.75 4.13 3.78 1pvyA1 VAL 84 HB 0.05 -0.00 0.06 -0.04 2.12 2.18 1pvyA1 VAL 84 HG13 0.05 0.00 -0.15 -0.04 0.97 0.84 1pvyA1 VAL 84 HG23 0.02 0.01 -0.04 -0.04 0.95 0.91 1pvyA1 LEU 85 H 0.09 0.38 -0.38 -0.55 8.37 7.92 1pvyA1 LEU 85 HA 0.05 0.02 0.32 -0.75 4.35 3.99 1pvyA1 LEU 85 HB2 0.10 0.18 0.10 -0.04 1.64 1.98 1pvyA1 LEU 85 HB3 0.08 0.01 -0.10 -0.04 1.64 1.58 1pvyA1 LEU 85 HG 0.03 -0.05 -0.03 -0.04 1.64 1.55 1pvyA1 LEU 85 HD13 0.05 -0.00 -0.05 -0.04 0.93 0.89 1pvyA1 LEU 85 HD23 0.13 0.04 -0.14 -0.04 0.89 0.88 1pvyA1 ARG 86 H 0.05 0.34 -0.12 -0.55 8.46 8.17 1pvyA1 ARG 86 HA 0.02 0.01 0.39 -0.75 4.34 4.00 1pvyA1 ARG 86 HB2 0.01 0.07 0.19 -0.04 1.90 2.13 1pvyA1 ARG 86 HB3 0.01 0.03 0.09 -0.04 1.80 1.89 1pvyA1 ARG 86 HG2 -0.03 -0.03 -0.03 -0.04 1.67 1.54 1pvyA1 ARG 86 HG3 -0.04 -0.02 0.06 -0.04 1.67 1.62 1pvyA1 ARG 86 HD2 -0.03 0.09 0.01 -0.04 3.22 3.25 1pvyA1 ARG 86 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.14 1pvyA1 GLU 87 H 0.04 0.30 -0.28 -0.55 8.60 8.11 1pvyA1 GLU 87 HA 0.04 0.06 0.49 -0.75 4.29 4.13 1pvyA1 GLU 87 HB2 0.03 0.06 0.01 -0.04 2.09 2.14 1pvyA1 GLU 87 HB3 0.02 -0.04 0.13 -0.04 1.99 2.06 1pvyA1 GLU 87 HG2 0.02 -0.03 -0.02 -0.04 2.34 2.26 1pvyA1 GLU 87 HG3 0.03 0.16 0.06 -0.04 2.34 2.55 1pvyA1 LEU 88 H 0.07 0.48 -0.60 -0.55 8.37 7.78 1pvyA1 LEU 88 HA 0.04 0.13 0.77 -0.75 4.35 4.53 1pvyA1 LEU 88 HB2 0.05 0.11 0.11 -0.04 1.64 1.88 1pvyA1 LEU 88 HB3 0.03 -0.11 0.14 -0.04 1.64 1.66 1pvyA1 LEU 88 HG 0.03 0.14 -0.15 -0.04 1.64 1.61 1pvyA1 LEU 88 HD13 0.01 -0.05 -0.14 -0.04 0.93 0.72 1pvyA1 LEU 88 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 1pvyA1 TYR 89 H 0.18 0.26 -0.23 -0.55 8.29 7.94 1pvyA1 TYR 89 HA 0.01 0.06 0.39 -0.75 4.56 4.26 1pvyA1 TYR 89 HB2 0.01 0.21 0.18 -0.04 3.06 3.41 1pvyA1 TYR 89 HB3 0.00 -0.05 0.12 -0.04 2.98 3.00 1pvyA1 TYR 89 HD2 0.00 -0.01 -0.02 -0.04 7.15 7.08 1pvyA1 TYR 89 HE2 -0.00 -0.02 -0.04 -0.04 6.85 6.74 1pvyA1 PRO 90 HA -0.15 0.11 0.50 -0.51 4.44 4.40 1pvyA1 PRO 90 HB2 -0.29 -0.03 0.25 -0.04 2.28 2.17 1pvyA1 PRO 90 HB3 -0.13 -0.01 0.16 -0.04 2.02 1.99 1pvyA1 PRO 90 HG2 -0.11 -0.09 0.11 -0.04 2.03 1.90 1pvyA1 PRO 90 HG3 -0.07 0.15 0.10 -0.04 2.03 2.17 1pvyA1 PRO 90 HD2 -0.66 0.04 0.15 -0.04 3.68 3.17 1pvyA1 PRO 90 HD3 -0.08 0.21 0.23 -0.04 3.65 3.98 1pvyA1 ASN 91 H -0.14 0.61 -0.42 -0.55 8.53 8.04 1pvyA1 ASN 91 HA -0.16 0.11 0.48 -0.75 4.76 4.43 1pvyA1 ASN 91 HB2 0.38 -0.02 0.02 -0.04 2.88 3.22 1pvyA1 ASN 91 HB3 0.09 0.06 0.02 -0.04 2.79 2.92 1pvyA1 ASN 91 HD21 0.04 -0.02 0.01 -0.04 7.03 7.03 1pvyA1 ASN 91 HD22 0.06 0.02 -0.03 -0.04 7.74 7.74 1pvyA1 ASP 92 H -0.09 0.03 -0.50 -0.55 8.40 7.29 1pvyA1 ASP 92 HA -0.05 0.29 0.88 -0.75 4.63 5.00 1pvyA1 ASP 92 HB2 -0.02 0.00 0.13 -0.04 2.71 2.78 1pvyA1 ASP 92 HB3 -0.02 0.03 -0.11 -0.04 2.70 2.56 1pvyA1 ILE 93 H -0.14 0.30 -0.22 -0.55 8.25 7.64 1pvyA1 ILE 93 HA -0.14 0.02 0.44 -0.75 4.18 3.75 1pvyA1 ILE 93 HB -0.22 -0.05 0.06 -0.04 1.89 1.64 1pvyA1 ILE 93 HG12 -0.56 -0.24 -0.26 -0.04 1.49 0.39 1pvyA1 ILE 93 HG13 -0.60 -0.03 -0.06 -0.04 1.21 0.48 1pvyA1 ILE 93 HG23 -0.19 0.06 0.00 -0.04 0.93 0.76 1pvyA1 ILE 93 HD13 -0.54 -0.03 -0.35 -0.04 0.88 -0.08 1pvyA1 PRO 94 HA -0.04 0.13 0.38 -0.51 4.44 4.40 1pvyA1 PRO 94 HB2 0.10 -0.05 0.02 -0.04 2.28 2.31 1pvyA1 PRO 94 HB3 0.03 0.04 0.09 -0.04 2.02 2.13 1pvyA1 PRO 94 HG2 0.03 -0.02 0.10 -0.04 2.03 2.11 1pvyA1 PRO 94 HG3 -0.01 0.15 0.14 -0.04 2.03 2.27 1pvyA1 PRO 94 HD2 -0.04 -0.04 0.21 -0.04 3.68 3.77 1pvyA1 PRO 94 HD3 -0.06 0.25 0.39 -0.04 3.65 4.19 1pvyA1 TYR 95 H -0.38 0.01 -0.18 -0.55 8.29 7.18 1pvyA1 TYR 95 HA -0.03 0.35 0.99 -0.75 4.56 5.12 1pvyA1 TYR 95 HB2 -0.05 -0.12 0.00 -0.04 3.06 2.85 1pvyA1 TYR 95 HB3 -0.03 0.08 -0.14 -0.04 2.98 2.84 1pvyA1 TYR 95 HD2 -0.04 0.02 -0.15 -0.04 7.15 6.93 1pvyA1 TYR 95 HE2 -0.05 -0.02 -0.04 -0.04 6.85 6.70 1pvyA1 ASP 96 H -0.39 0.34 -0.11 -0.55 8.40 7.68 1pvyA1 ASP 96 HA -0.07 0.14 0.52 -0.75 4.63 4.47 1pvyA1 ASP 96 HB2 0.00 -0.09 -0.47 -0.04 2.71 2.11 1pvyA1 ASP 96 HB3 -0.19 0.07 -0.10 -0.04 2.70 2.44 1pvyA1 GLU 97 H -0.09 0.10 0.15 -0.55 8.60 8.21 1pvyA1 GLU 97 HA -0.10 0.18 0.50 -0.75 4.29 4.11 1pvyA1 GLU 97 HB2 -0.08 -0.07 0.15 -0.04 2.09 2.05 1pvyA1 GLU 97 HB3 -0.08 0.03 0.02 -0.04 1.99 1.91 1pvyA1 GLU 97 HG2 -0.05 0.02 0.04 -0.04 2.34 2.31 1pvyA1 GLU 97 HG3 -0.05 0.06 0.03 -0.04 2.34 2.34 1pvyA1 LYS 98 H -0.14 0.07 -0.01 -0.55 8.42 7.79 1pvyA1 LYS 98 HA -0.17 0.24 0.75 -0.75 4.32 4.37 1pvyA1 LYS 98 HB2 -0.21 -0.05 -0.05 -0.04 1.87 1.52 1pvyA1 LYS 98 HB3 -0.23 0.00 0.10 -0.04 1.79 1.63 1pvyA1 LYS 98 HG2 -0.13 0.24 -0.06 -0.04 1.46 1.47 1pvyA1 LYS 98 HG3 -0.13 -0.10 -0.44 -0.04 1.46 0.74 1pvyA1 LYS 98 HD2 -0.29 -0.03 -0.03 -0.04 1.69 1.29 1pvyA1 LYS 98 HD3 -0.14 -0.00 -0.01 -0.04 1.68 1.48 1pvyA1 LYS 98 HE2 -0.06 0.06 -0.04 -0.04 2.99 2.90 1pvyA1 LYS 98 HE3 -0.11 -0.03 -0.06 -0.04 2.99 2.75 1pvyA1 SER 99 H -0.12 0.17 0.17 -0.55 8.46 8.13 1pvyA1 SER 99 HA -0.08 0.07 0.62 -0.75 4.49 4.35 1pvyA1 SER 99 HB2 0.00 0.10 0.13 -0.04 3.95 4.14 1pvyA1 SER 99 HB3 0.04 0.05 0.16 -0.04 3.93 4.14 1pvyA1 SER 100 H -0.11 0.10 0.18 -0.55 8.46 8.09 1pvyA1 SER 100 HA 0.25 0.30 0.74 -0.75 4.49 5.02 1pvyA1 SER 100 HB2 0.04 0.03 0.02 -0.04 3.95 4.00 1pvyA1 SER 100 HB3 0.02 -0.04 0.02 -0.04 3.93 3.89 1pvyA1 PHE 101 H 0.02 -0.06 -0.07 -0.55 8.34 7.68 1pvyA1 PHE 101 HA 0.06 0.10 0.41 -0.75 4.62 4.43 1pvyA1 PHE 101 HB2 0.07 -0.10 0.12 -0.04 3.15 3.19 1pvyA1 PHE 101 HB3 0.05 0.16 -0.00 -0.04 3.06 3.23 1pvyA1 PHE 101 HD2 0.03 0.05 0.03 -0.04 7.28 7.36 1pvyA1 PHE 101 HE2 0.03 0.02 -0.03 -0.04 7.38 7.37 1pvyA1 PHE 101 HZ 0.02 0.01 -0.01 -0.04 7.32 7.30 1pvyA1 SER 102 H 0.25 0.56 0.33 -0.55 8.46 9.06 1pvyA1 SER 102 HA 0.08 -0.02 0.91 -0.75 4.49 4.71 1pvyA1 SER 102 HB2 -0.04 -0.10 -0.24 -0.04 3.95 3.53 1pvyA1 SER 102 HB3 0.02 0.06 -0.22 -0.04 3.93 3.76 1pvyA1 ILE 103 H 0.03 0.15 0.10 -0.55 8.25 7.98 1pvyA1 ILE 103 HA 0.02 0.08 0.52 -0.75 4.18 4.05 1pvyA1 ILE 103 HB 0.03 0.08 0.10 -0.04 1.89 2.06 1pvyA1 ILE 103 HG12 0.04 -0.05 0.02 -0.04 1.49 1.46 1pvyA1 ILE 103 HG13 0.06 -0.02 -0.31 -0.04 1.21 0.90 1pvyA1 ILE 103 HG23 0.03 0.02 -0.01 -0.04 0.93 0.94 1pvyA1 ILE 103 HD13 0.13 0.03 -0.12 -0.04 0.88 0.88 1pvyA1 THR 104 H 0.01 0.15 0.23 -0.55 8.28 8.12 1pvyA1 THR 104 HA 0.03 0.27 1.01 -0.75 4.39 4.94 1pvyA1 THR 104 HB 0.01 0.18 -0.14 -0.04 4.32 4.32 1pvyA1 THR 104 HG23 -0.03 -0.02 -0.07 -0.04 1.22 1.06 1pvyA1 ILE 105 H 0.05 0.68 0.25 -0.55 8.25 8.68 1pvyA1 ILE 105 HA 0.04 0.37 0.82 -0.75 4.18 4.66 1pvyA1 ILE 105 HB 0.15 0.03 -0.02 -0.04 1.89 2.01 1pvyA1 ILE 105 HG12 0.05 0.03 -0.15 -0.04 1.49 1.38 1pvyA1 ILE 105 HG13 0.12 -0.09 -0.26 -0.04 1.21 0.94 1pvyA1 ILE 105 HG23 0.04 -0.01 -0.44 -0.04 0.93 0.47 1pvyA1 ILE 105 HD13 -0.08 -0.00 -0.21 -0.04 0.88 0.55 1pvyA1 ASN 106 H 0.10 0.69 0.32 -0.55 8.53 9.09 1pvyA1 ASN 106 HA 0.15 0.04 0.73 -0.75 4.76 4.92 1pvyA1 ASN 106 HB2 0.04 0.12 -0.00 -0.04 2.88 3.00 1pvyA1 ASN 106 HB3 0.08 0.15 -0.06 -0.04 2.79 2.92 1pvyA1 ASN 106 HD21 -0.00 0.02 -0.01 -0.04 7.03 7.00 1pvyA1 ASN 106 HD22 0.01 0.17 -0.07 -0.04 7.74 7.80 1pvyA1 HIS 107 H 0.25 0.04 0.16 -0.55 8.41 8.32 1pvyA1 HIS 107 HA -0.52 0.26 0.73 -0.75 4.63 4.34 1pvyA1 HIS 107 HB2 -0.08 0.00 0.11 -0.04 3.26 3.25 1pvyA1 HIS 107 HB3 0.18 -0.13 0.07 -0.04 3.20 3.27 1pvyA1 HIS 107 HD2 -0.94 -0.02 -0.04 -0.04 6.97 5.93 1pvyA1 HIS 107 HE1 -0.03 0.03 0.04 -0.04 7.75 7.75 1pvyA1 ARG 108 H -0.66 0.86 0.29 -0.55 8.46 8.40 1pvyA1 ARG 108 HA -0.04 0.08 0.32 -0.75 4.34 3.94 1pvyA1 ARG 108 HB2 -0.22 0.05 0.04 -0.04 1.90 1.72 1pvyA1 ARG 108 HB3 -0.07 -0.02 0.01 -0.04 1.80 1.68 1pvyA1 ARG 108 HG2 -0.10 -0.05 -0.18 -0.04 1.67 1.30 1pvyA1 ARG 108 HG3 -0.23 -0.05 -0.52 -0.04 1.67 0.83 1pvyA1 ARG 108 HD2 -0.15 0.23 -0.19 -0.04 3.22 3.08 1pvyA1 ARG 108 HD3 -0.08 -0.10 -0.07 -0.04 3.22 2.93 1pvyA1 LYS 109 H 0.65 0.02 -0.34 -0.55 8.42 8.20 1pvyA1 LYS 109 HA 0.08 0.20 0.64 -0.75 4.32 4.49 1pvyA1 LYS 109 HB2 0.36 -0.05 -0.00 -0.04 1.87 2.14 1pvyA1 LYS 109 HB3 -0.02 -0.03 0.09 -0.04 1.79 1.78 1pvyA1 LYS 109 HG2 0.09 0.03 -0.01 -0.04 1.46 1.53 1pvyA1 LYS 109 HG3 0.23 0.01 -0.06 -0.04 1.46 1.60 1pvyA1 LYS 109 HD2 0.31 -0.00 -0.00 -0.04 1.69 1.95 1pvyA1 LYS 109 HD3 0.14 -0.03 -0.00 -0.04 1.68 1.74 1pvyA1 LYS 109 HE2 0.07 -0.00 -0.01 -0.04 2.99 3.01 1pvyA1 LYS 109 HE3 0.13 0.05 -0.01 -0.04 2.99 3.12 1pvyA1 THR 110 H 0.15 0.40 -0.34 -0.55 8.28 7.94 1pvyA1 THR 110 HA -0.03 0.05 0.58 -0.75 4.39 4.24 1pvyA1 THR 110 HB 0.07 -0.34 0.08 -0.04 4.32 4.09 1pvyA1 THR 110 HG23 0.21 -0.00 0.03 -0.04 1.22 1.42 1pvyA1 PHE 111 H 0.15 -0.12 0.10 -0.55 8.34 7.92 1pvyA1 PHE 111 HA -0.02 0.32 0.72 -0.75 4.62 4.88 1pvyA1 PHE 111 HB2 -0.04 0.10 0.07 -0.04 3.15 3.24 1pvyA1 PHE 111 HB3 -0.03 -0.26 0.25 -0.04 3.06 2.98 1pvyA1 PHE 111 HD2 -0.02 0.00 0.04 -0.04 7.28 7.26 1pvyA1 PHE 111 HE2 -0.01 0.02 -0.02 -0.04 7.38 7.33 1pvyA1 PHE 111 HZ -0.01 0.02 -0.02 -0.04 7.32 7.27 1pvyA1 THR 112 H -0.06 -0.00 0.17 -0.55 8.28 7.84 1pvyA1 THR 112 HA -0.37 0.33 0.68 -0.75 4.39 4.28 1pvyA1 THR 112 HB -0.20 0.08 0.11 -0.04 4.32 4.27 1pvyA1 THR 112 HG23 -0.73 0.03 0.01 -0.04 1.22 0.50 1pvyA1 GLY 113 H 0.01 -0.10 -0.08 -0.55 8.43 7.71 1pvyA1 GLY 113 HA2 0.06 -0.01 0.25 -0.51 4.01 3.80 1pvyA1 GLY 113 HA3 0.02 0.24 0.51 -0.51 4.01 4.26 1pvyA1 ILE 114 H -0.02 0.05 -0.48 -0.55 8.25 7.25 1pvyA1 ILE 114 HA 0.02 0.26 0.66 -0.75 4.18 4.37 1pvyA1 ILE 114 HB -0.02 0.08 -0.02 -0.04 1.89 1.90 1pvyA1 ILE 114 HG12 -0.01 0.04 0.00 -0.04 1.49 1.48 1pvyA1 ILE 114 HG13 0.00 -0.05 -0.02 -0.04 1.21 1.11 1pvyA1 ILE 114 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.76 1pvyA1 ILE 114 HD13 0.01 0.02 0.08 -0.04 0.88 0.95 1pvyA1 THR 115 H 0.02 -0.09 -0.06 -0.55 8.28 7.60 1pvyA1 THR 115 HA 0.02 0.22 0.31 -0.75 4.39 4.19 1pvyA1 THR 115 HB 0.03 0.01 0.18 -0.04 4.32 4.49 1pvyA1 THR 115 HG23 0.04 0.03 0.07 -0.04 1.22 1.33 1pvyA1 ASP 116 H 0.03 0.20 0.18 -0.55 8.40 8.26 1pvyA1 ASP 116 HA 0.04 0.16 0.43 -0.75 4.63 4.50 1pvyA1 ASP 116 HB2 0.02 -0.05 0.11 -0.04 2.71 2.75 1pvyA1 ASP 116 HB3 0.03 0.12 0.14 -0.04 2.70 2.95 1pvyA1 ASN 117 H 0.03 0.07 -0.09 -0.55 8.53 8.00 1pvyA1 ASN 117 HA 0.05 0.12 0.45 -0.75 4.76 4.62 1pvyA1 ASN 117 HB2 0.01 -0.09 0.09 -0.04 2.88 2.86 1pvyA1 ASN 117 HB3 -0.01 0.10 -0.00 -0.04 2.79 2.84 1pvyA1 ASN 117 HD21 -0.00 0.06 0.02 -0.04 7.03 7.08 1pvyA1 ASN 117 HD22 -0.00 0.00 0.03 -0.04 7.74 7.73 1pvyA1 ASP 118 H 0.04 -0.04 -0.31 -0.55 8.40 7.55 1pvyA1 ASP 118 HA 0.08 0.09 0.35 -0.75 4.63 4.40 1pvyA1 ASP 118 HB2 0.05 0.00 -0.17 -0.04 2.71 2.55 1pvyA1 ASP 118 HB3 0.08 0.10 -0.07 -0.04 2.70 2.77 1pvyA1 ARG 119 H 0.07 0.78 -0.18 -0.55 8.46 8.58 1pvyA1 ARG 119 HA 0.11 0.04 0.44 -0.75 4.34 4.17 1pvyA1 ARG 119 HB2 0.06 0.03 0.06 -0.04 1.90 2.01 1pvyA1 ARG 119 HB3 0.07 -0.04 -0.03 -0.04 1.80 1.75 1pvyA1 ARG 119 HG2 0.06 -0.02 0.03 -0.04 1.67 1.70 1pvyA1 ARG 119 HG3 0.05 0.06 -0.04 -0.04 1.67 1.70 1pvyA1 ARG 119 HD2 0.04 -0.05 0.00 -0.04 3.22 3.18 1pvyA1 ARG 119 HD3 0.04 0.05 -0.01 -0.04 3.22 3.26 1pvyA1 ALA 120 H 0.10 0.54 -0.27 -0.55 8.40 8.21 1pvyA1 ALA 120 HA 0.09 0.03 0.34 -0.75 4.34 4.04 1pvyA1 ALA 120 HB3 0.09 0.03 -0.21 -0.04 1.41 1.28 1pvyA1 PHE 121 H 0.23 0.45 -0.21 -0.55 8.34 8.25 1pvyA1 PHE 121 HA -0.00 0.06 0.38 -0.75 4.62 4.30 1pvyA1 PHE 121 HB2 -0.01 0.08 0.11 -0.04 3.15 3.28 1pvyA1 PHE 121 HB3 -0.00 0.02 0.17 -0.04 3.06 3.20 1pvyA1 PHE 121 HD2 -0.09 -0.02 -0.09 -0.04 7.28 7.04 1pvyA1 PHE 121 HE2 -0.45 -0.02 -0.06 -0.04 7.38 6.80 1pvyA1 PHE 121 HZ -0.28 0.04 -0.04 -0.04 7.32 7.00 1pvyA1 THR 122 H 0.23 0.61 -0.09 -0.55 8.28 8.47 1pvyA1 THR 122 HA 0.25 -0.01 0.38 -0.75 4.39 4.25 1pvyA1 THR 122 HB 0.18 0.16 0.17 -0.04 4.32 4.79 1pvyA1 THR 122 HG23 0.30 0.02 -0.22 -0.04 1.22 1.29 1pvyA1 ILE 123 H 0.11 0.53 -0.18 -0.55 8.25 8.15 1pvyA1 ILE 123 HA 0.06 0.00 0.33 -0.75 4.18 3.82 1pvyA1 ILE 123 HB 0.06 0.08 0.10 -0.04 1.89 2.08 1pvyA1 ILE 123 HG12 0.04 -0.05 -0.07 -0.04 1.49 1.37 1pvyA1 ILE 123 HG13 0.08 0.03 0.04 -0.04 1.21 1.32 1pvyA1 ILE 123 HG23 0.01 -0.00 -0.16 -0.04 0.93 0.74 1pvyA1 ILE 123 HD13 0.05 -0.01 -0.13 -0.04 0.88 0.75 1pvyA1 LYS 124 H 0.02 0.65 -0.14 -0.55 8.42 8.39 1pvyA1 LYS 124 HA -0.02 0.11 0.38 -0.75 4.32 4.04 1pvyA1 LYS 124 HB2 0.02 0.09 0.09 -0.04 1.87 2.03 1pvyA1 LYS 124 HB3 -0.07 0.00 0.11 -0.04 1.79 1.79 1pvyA1 LYS 124 HG2 -0.06 -0.09 -0.19 -0.04 1.46 1.07 1pvyA1 LYS 124 HG3 -0.02 0.06 0.07 -0.04 1.46 1.53 1pvyA1 LYS 124 HD2 0.05 0.18 -0.01 -0.04 1.69 1.87 1pvyA1 LYS 124 HD3 0.02 -0.10 -0.03 -0.04 1.68 1.53 1pvyA1 LYS 124 HE2 0.01 -0.09 -0.01 -0.04 2.99 2.86 1pvyA1 LYS 124 HE3 0.04 0.15 0.05 -0.04 2.99 3.19 1pvyA1 LYS 125 H -0.15 0.66 -0.14 -0.55 8.42 8.24 1pvyA1 LYS 125 HA -0.11 0.02 0.46 -0.75 4.32 3.93 1pvyA1 LYS 125 HB2 -0.09 0.09 0.10 -0.04 1.87 1.93 1pvyA1 LYS 125 HB3 -0.08 -0.05 0.01 -0.04 1.79 1.63 1pvyA1 LYS 125 HG2 -1.00 0.14 0.11 -0.04 1.46 0.67 1pvyA1 LYS 125 HG3 -1.80 -0.09 -0.02 -0.04 1.46 -0.50 1pvyA1 LYS 125 HD2 -0.29 -0.01 0.01 -0.04 1.69 1.35 1pvyA1 LYS 125 HD3 -0.58 -0.01 -0.01 -0.04 1.68 1.03 1pvyA1 LYS 125 HE2 -0.48 -0.02 -0.01 -0.04 2.99 2.45 1pvyA1 LYS 125 HE3 -0.15 -0.01 0.01 -0.04 2.99 2.80 1pvyA1 LEU 126 H 0.17 0.48 -0.33 -0.55 8.37 8.14 1pvyA1 LEU 126 HA 0.05 0.02 0.38 -0.75 4.35 4.05 1pvyA1 LEU 126 HB2 -0.21 0.04 0.03 -0.04 1.64 1.46 1pvyA1 LEU 126 HB3 -0.04 0.17 0.11 -0.04 1.64 1.84 1pvyA1 LEU 126 HG -0.15 -0.04 -0.33 -0.04 1.64 1.08 1pvyA1 LEU 126 HD13 -0.40 -0.01 -0.06 -0.04 0.93 0.41 1pvyA1 LEU 126 HD23 -0.14 -0.01 -0.13 -0.04 0.89 0.57 1pvyA1 ALA 127 H -0.03 0.58 -0.16 -0.55 8.40 8.24 1pvyA1 ALA 127 HA -0.09 -0.05 0.33 -0.75 4.34 3.78 1pvyA1 ALA 127 HB3 -0.09 0.03 -0.03 -0.04 1.41 1.29 1pvyA1 GLU 128 H -0.04 0.53 -0.28 -0.55 8.60 8.27 1pvyA1 GLU 128 HA -0.07 0.04 0.52 -0.75 4.29 4.03 1pvyA1 GLU 128 HB2 -0.04 0.05 0.14 -0.04 2.09 2.20 1pvyA1 GLU 128 HB3 -0.04 -0.05 0.01 -0.04 1.99 1.86 1pvyA1 GLU 128 HG2 -0.05 -0.03 0.03 -0.04 2.34 2.25 1pvyA1 GLU 128 HG3 -0.06 0.39 0.09 -0.04 2.34 2.72 1pvyA1 LEU 129 H -0.01 0.68 -0.11 -0.55 8.37 8.39 1pvyA1 LEU 129 HA -0.05 0.00 0.31 -0.75 4.35 3.85 1pvyA1 LEU 129 HB2 0.13 0.05 0.07 -0.04 1.64 1.85 1pvyA1 LEU 129 HB3 0.02 0.11 0.12 -0.04 1.64 1.85 1pvyA1 LEU 129 HG -0.03 -0.05 -0.11 -0.04 1.64 1.41 1pvyA1 LEU 129 HD13 0.28 -0.03 -0.22 -0.04 0.93 0.92 1pvyA1 LEU 129 HD23 -0.25 -0.01 -0.58 -0.04 0.89 0.01 1pvyA1 VAL 130 H -0.17 0.57 -0.26 -0.55 8.24 7.84 1pvyA1 VAL 130 HA -0.69 -0.02 0.36 -0.75 4.13 3.04 1pvyA1 VAL 130 HB -0.15 0.10 0.07 -0.04 2.12 2.10 1pvyA1 VAL 130 HG13 -0.08 -0.02 -0.16 -0.04 0.97 0.67 1pvyA1 VAL 130 HG23 -0.24 0.02 -0.05 -0.04 0.95 0.64 1pvyA1 LYS 131 H -0.12 0.54 -0.14 -0.55 8.42 8.15 1pvyA1 LYS 131 HA -0.07 -0.03 0.37 -0.75 4.32 3.84 1pvyA1 LYS 131 HB2 -0.09 0.10 0.22 -0.04 1.87 2.06 1pvyA1 LYS 131 HB3 -0.07 0.09 0.14 -0.04 1.79 1.91 1pvyA1 LYS 131 HG2 -0.04 0.00 -0.01 -0.04 1.46 1.38 1pvyA1 LYS 131 HG3 -0.05 -0.06 0.09 -0.04 1.46 1.40 1pvyA1 LYS 131 HD2 -0.08 -0.02 0.03 -0.04 1.69 1.57 1pvyA1 LYS 131 HD3 -0.04 0.01 0.00 -0.04 1.68 1.60 1pvyA1 LYS 131 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 1pvyA1 LYS 131 HE3 -0.04 -0.02 0.03 -0.04 2.99 2.92 1pvyA1 GLU 132 H -0.11 0.47 -0.46 -0.55 8.60 7.96 1pvyA1 GLU 132 HA -0.03 0.10 0.62 -0.75 4.29 4.22 1pvyA1 GLU 132 HB2 -0.06 0.06 0.08 -0.04 2.09 2.12 1pvyA1 GLU 132 HB3 -0.03 -0.07 0.12 -0.04 1.99 1.96 1pvyA1 GLU 132 HG2 -0.02 -0.03 -0.00 -0.04 2.34 2.24 1pvyA1 GLU 132 HG3 -0.04 0.00 -0.07 -0.04 2.34 2.19 1pvyA1 GLY 133 H -0.18 0.65 -0.46 -0.55 8.43 7.89 1pvyA1 GLY 133 HA2 -0.21 -0.00 0.36 -0.51 4.01 3.66 1pvyA1 GLY 133 HA3 0.08 0.01 0.41 -0.51 4.01 3.99 1pvyA1 ARG 134 H -0.22 0.57 -0.28 -0.55 8.46 7.98 1pvyA1 ARG 134 HA 0.02 0.14 0.65 -0.75 4.34 4.40 1pvyA1 ARG 134 HB2 -0.05 0.01 0.11 -0.04 1.90 1.92 1pvyA1 ARG 134 HB3 0.01 -0.09 0.13 -0.04 1.80 1.80 1pvyA1 ARG 134 HG2 -0.00 0.05 -0.07 -0.04 1.67 1.60 1pvyA1 ARG 134 HG3 -0.04 0.08 -0.12 -0.04 1.67 1.55 1pvyA1 ARG 134 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 1pvyA1 ARG 134 HD3 0.00 0.02 -0.01 -0.04 3.22 3.18 1pvyA1 PHE 135 H 0.12 0.40 -0.51 -0.55 8.34 7.79 1pvyA1 PHE 135 HA -0.00 0.03 0.24 -0.75 4.62 4.13 1pvyA1 PHE 135 HB2 -0.01 0.02 0.04 -0.04 3.15 3.16 1pvyA1 PHE 135 HB3 -0.04 0.14 -0.00 -0.04 3.06 3.12 1pvyA1 PHE 135 HD2 -0.08 0.10 -0.10 -0.04 7.28 7.16 1pvyA1 PHE 135 HE2 -0.07 0.00 0.03 -0.04 7.38 7.30 1pvyA1 PHE 135 HZ -0.06 -0.01 0.01 -0.04 7.32 7.22 1pvyA1 ASN 136 H 0.16 0.16 -0.26 -0.55 8.53 8.04 1pvyA1 ASN 136 HA 0.12 0.11 0.45 -0.75 4.76 4.69 1pvyA1 ASN 136 HB2 0.08 0.02 -0.00 -0.04 2.88 2.93 1pvyA1 ASN 136 HB3 0.07 0.01 0.12 -0.04 2.79 2.94 1pvyA1 ASN 136 HD21 0.07 0.05 -0.01 -0.04 7.03 7.09 1pvyA1 ASN 136 HD22 0.13 -0.06 -0.20 -0.04 7.74 7.57 1pvyA1 ASP 137 H 0.11 0.55 -0.57 -0.55 8.40 7.94 1pvyA1 ASP 137 HA 0.08 0.14 0.78 -0.75 4.63 4.88 1pvyA1 ASP 137 HB2 0.08 0.24 0.06 -0.04 2.71 3.05 1pvyA1 ASP 137 HB3 0.07 -0.06 0.06 -0.04 2.70 2.73 1pvyA1 PHE 138 H 0.27 0.52 -0.13 -0.55 8.34 8.44 1pvyA1 PHE 138 HA 0.18 0.01 0.33 -0.75 4.62 4.38 1pvyA1 PHE 138 HB2 0.05 0.08 0.17 -0.04 3.15 3.42 1pvyA1 PHE 138 HB3 0.06 0.00 0.16 -0.04 3.06 3.25 1pvyA1 PHE 138 HD2 -0.07 0.04 -0.03 -0.04 7.28 7.18 1pvyA1 PHE 138 HE2 -0.38 -0.01 -0.13 -0.04 7.38 6.83 1pvyA1 PHE 138 HZ -0.15 -0.04 -0.16 -0.04 7.32 6.93 1pvyA1 GLY 139 H 0.13 0.18 -0.10 -0.55 8.43 8.10 1pvyA1 GLY 139 HA2 -0.19 0.13 0.37 -0.51 4.01 3.81 1pvyA1 GLY 139 HA3 -0.03 0.03 0.28 -0.51 4.01 3.78 1pvyA1 LYS 140 H 0.03 0.07 -0.55 -0.55 8.42 7.42 1pvyA1 LYS 140 HA -0.03 0.05 0.48 -0.75 4.32 4.06 1pvyA1 LYS 140 HB2 0.01 -0.03 0.09 -0.04 1.87 1.90 1pvyA1 LYS 140 HB3 0.03 0.11 0.12 -0.04 1.79 2.01 1pvyA1 LYS 140 HG2 -0.02 0.01 -0.19 -0.04 1.46 1.22 1pvyA1 LYS 140 HG3 -0.01 -0.03 0.07 -0.04 1.46 1.45 1pvyA1 LYS 140 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 1pvyA1 LYS 140 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.65 1pvyA1 LYS 140 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1pvyA1 LYS 140 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 1pvyA1 GLU 141 H -0.03 0.48 -0.14 -0.55 8.60 8.37 1pvyA1 GLU 141 HA -0.39 0.16 1.06 -0.75 4.29 4.37 1pvyA1 GLU 141 HB2 -0.04 0.11 0.05 -0.04 2.09 2.17 1pvyA1 GLU 141 HB3 -0.81 -0.15 0.05 -0.04 1.99 1.04 1pvyA1 GLU 141 HG2 -0.06 -0.01 -0.06 -0.04 2.34 2.17 1pvyA1 GLU 141 HG3 0.00 0.06 -0.10 -0.04 2.34 2.26 1pvyA1 PHE 142 H -0.11 0.51 0.15 -0.55 8.34 8.34 1pvyA1 PHE 142 HA -0.24 0.06 1.13 -0.75 4.62 4.83 1pvyA1 PHE 142 HB2 -0.63 0.03 -0.05 -0.04 3.15 2.46 1pvyA1 PHE 142 HB3 -0.22 -0.01 0.00 -0.04 3.06 2.79 1pvyA1 PHE 142 HD2 -0.02 0.09 -0.18 -0.04 7.28 7.13 1pvyA1 PHE 142 HE2 0.13 0.05 -0.09 -0.04 7.38 7.43 1pvyA1 PHE 142 HZ 0.11 -0.07 -0.42 -0.04 7.32 6.90 1pvyA1 ARG 143 H 0.02 0.55 0.34 -0.55 8.46 8.81 1pvyA1 ARG 143 HA -0.07 0.18 0.79 -0.75 4.34 4.48 1pvyA1 ARG 143 HB2 -0.03 0.01 0.06 -0.04 1.90 1.91 1pvyA1 ARG 143 HB3 -0.05 0.06 -0.09 -0.04 1.80 1.67 1pvyA1 ARG 143 HG2 -0.02 -0.01 -0.14 -0.04 1.67 1.45 1pvyA1 ARG 143 HG3 -0.00 0.00 -0.22 -0.04 1.67 1.40 1pvyA1 ARG 143 HD2 -0.01 -0.01 -0.12 -0.04 3.22 3.04 1pvyA1 ARG 143 HD3 -0.02 0.01 -0.09 -0.04 3.22 3.08 1pvyA1 SER 144 H -0.03 0.28 0.19 -0.55 8.46 8.35 1pvyA1 SER 144 HA -0.00 0.07 0.67 -0.75 4.49 4.48 1pvyA1 SER 144 HB2 -0.02 0.00 -0.10 -0.04 3.95 3.79 1pvyA1 SER 144 HB3 -0.01 -0.03 0.06 -0.04 3.93 3.90 1pvyA1 PRO 145 HA -0.00 0.12 0.32 -0.51 4.44 4.36 1pvyA1 PRO 145 HB2 -0.02 0.05 0.01 -0.04 2.28 2.27 1pvyA1 PRO 145 HB3 -0.02 -0.00 0.10 -0.04 2.02 2.06 1pvyA1 PRO 145 HG2 -0.02 0.03 -0.06 -0.04 2.03 1.94 1pvyA1 PRO 145 HG3 -0.03 0.02 0.05 -0.04 2.03 2.03 1pvyA1 PRO 145 HD2 -0.01 0.12 0.22 -0.04 3.68 3.96 1pvyA1 PRO 145 HD3 -0.02 0.08 0.29 -0.04 3.65 3.96 1pvyA1 GLY 146 H 0.00 0.21 -0.02 -0.55 8.43 8.07 1pvyA1 GLY 146 HA2 0.01 0.17 0.37 -0.51 4.01 4.04 1pvyA1 GLY 146 HA3 0.03 -0.00 -0.25 -0.51 4.01 3.28 1pvyA1 SER 147 H 0.03 0.16 0.07 -0.55 8.46 8.18 1pvyA1 SER 147 HA 0.01 0.16 0.66 -0.75 4.49 4.56 1pvyA1 SER 147 HB2 0.03 0.09 -0.12 -0.04 3.95 3.90 1pvyA1 SER 147 HB3 0.02 0.00 0.02 -0.04 3.93 3.93 1pvyA1 VAL 148 H 0.06 0.42 0.05 -0.55 8.24 8.22 1pvyA1 VAL 148 HA 0.05 0.21 0.93 -0.75 4.13 4.56 1pvyA1 VAL 148 HB 0.09 0.10 0.16 -0.04 2.12 2.43 1pvyA1 VAL 148 HG13 0.06 -0.00 -0.21 -0.04 0.97 0.77 1pvyA1 VAL 148 HG23 0.09 -0.01 0.02 -0.04 0.95 1.00 1pvyA1 THR 149 H 0.05 0.31 0.24 -0.55 8.28 8.33 1pvyA1 THR 149 HA 0.04 0.11 0.69 -0.75 4.39 4.48 1pvyA1 THR 149 HB 0.10 -0.02 0.11 -0.04 4.32 4.47 1pvyA1 THR 149 HG23 0.23 -0.01 -0.19 -0.04 1.22 1.20 1pvyA1 LEU 150 H 0.06 0.71 0.27 -0.55 8.37 8.87 1pvyA1 LEU 150 HA 0.03 0.20 0.98 -0.75 4.35 4.81 1pvyA1 LEU 150 HB2 0.03 -0.02 0.04 -0.04 1.64 1.65 1pvyA1 LEU 150 HB3 -0.01 0.01 0.04 -0.04 1.64 1.64 1pvyA1 LEU 150 HG 0.04 0.06 -0.15 -0.04 1.64 1.55 1pvyA1 LEU 150 HD13 0.02 -0.02 -0.14 -0.04 0.93 0.75 1pvyA1 LEU 150 HD23 -0.00 -0.00 -0.18 -0.04 0.89 0.67 1pvyA1 LEU 151 H 0.01 0.70 0.36 -0.55 8.37 8.89 1pvyA1 LEU 151 HA 0.07 0.22 0.83 -0.75 4.35 4.72 1pvyA1 LEU 151 HB2 -0.00 -0.11 -0.12 -0.04 1.64 1.37 1pvyA1 LEU 151 HB3 -0.00 -0.04 -0.13 -0.04 1.64 1.42 1pvyA1 LEU 151 HG 0.05 0.02 -0.51 -0.04 1.64 1.16 1pvyA1 LEU 151 HD13 -0.04 -0.03 -0.24 -0.04 0.93 0.58 1pvyA1 LEU 151 HD23 0.01 0.02 -0.26 -0.04 0.89 0.61 1pvyA1 ARG 152 H -0.01 0.67 0.15 -0.55 8.46 8.72 1pvyA1 ARG 152 HA -0.13 0.17 0.90 -0.75 4.34 4.53 1pvyA1 ARG 152 HB2 -0.41 0.04 -0.14 -0.04 1.90 1.35 1pvyA1 ARG 152 HB3 -0.83 -0.02 0.02 -0.04 1.80 0.92 1pvyA1 ARG 152 HG2 -0.47 -0.00 -0.28 -0.04 1.67 0.87 1pvyA1 ARG 152 HG3 -0.28 0.02 -0.04 -0.04 1.67 1.33 1pvyA1 ARG 152 HD2 -0.47 0.26 -0.07 -0.04 3.22 2.90 1pvyA1 ARG 152 HD3 -1.59 -0.15 -0.11 -0.04 3.22 1.33 1pvyA1 ALA 153 H -0.07 0.60 0.17 -0.55 8.40 8.55 1pvyA1 ALA 153 HA 0.00 -0.10 0.39 -0.75 4.34 3.88 1pvyA1 ALA 153 HB3 -0.10 -0.02 -0.04 -0.04 1.41 1.21 1pvyA1 ALA 154 H 0.00 -0.03 0.09 -0.55 8.40 7.92 1pvyA1 ALA 154 HA 0.14 0.13 0.44 -0.75 4.34 4.29 1pvyA1 ALA 154 HB3 -0.00 0.03 0.00 -0.04 1.41 1.40 1pvyA1 GLU 155 H 0.04 0.15 0.15 -0.55 8.60 8.40 1pvyA1 GLU 155 HA -0.03 -0.01 0.48 -0.75 4.29 3.97 1pvyA1 GLU 155 HB2 0.02 0.02 0.14 -0.04 2.09 2.23 1pvyA1 GLU 155 HB3 0.01 0.05 0.03 -0.04 1.99 2.04 1pvyA1 GLU 155 HG2 0.05 -0.02 0.09 -0.04 2.34 2.43 1pvyA1 GLU 155 HG3 0.04 0.05 0.04 -0.04 2.34 2.43 1pvyA1 GLY 156 H -0.02 0.11 0.21 -0.55 8.43 8.19 1pvyA1 GLY 156 HA2 0.05 0.04 0.33 -0.51 4.01 3.92 1pvyA1 GLY 156 HA3 0.02 0.16 0.51 -0.51 4.01 4.18 1pvyA1 LEU 157 H -0.10 0.39 -0.14 -0.55 8.37 7.98 1pvyA1 LEU 157 HA -0.13 0.01 0.29 -0.75 4.35 3.77 1pvyA1 LEU 157 HB2 -0.29 0.15 -0.07 -0.04 1.64 1.40 1pvyA1 LEU 157 HB3 -0.32 -0.07 0.18 -0.04 1.64 1.38 1pvyA1 LEU 157 HG -0.14 -0.06 -0.07 -0.04 1.64 1.34 1pvyA1 LEU 157 HD13 -0.08 0.03 -0.08 -0.04 0.93 0.76 1pvyA1 LEU 157 HD23 -0.28 0.03 0.04 -0.04 0.89 0.65 1pvyA1 VAL 158 H -0.29 0.15 0.11 -0.55 8.24 7.66 1pvyA1 VAL 158 HA -0.08 0.43 0.36 -0.75 4.13 4.08 1pvyA1 VAL 158 HB -0.04 0.00 0.08 -0.04 2.12 2.12 1pvyA1 VAL 158 HG13 -0.13 -0.03 -0.08 -0.04 0.97 0.68 1pvyA1 VAL 158 HG23 -0.14 0.04 -0.06 -0.04 0.95 0.75 1pvyA1 LYS 159 H -0.01 0.45 -0.69 -0.55 8.42 7.62 1pvyA1 LYS 159 HA 0.04 0.08 0.47 -0.75 4.32 4.16 1pvyA1 LYS 159 HB2 0.04 0.02 0.07 -0.04 1.87 1.96 1pvyA1 LYS 159 HB3 0.04 -0.04 0.05 -0.04 1.79 1.80 1pvyA1 LYS 159 HG2 0.13 0.01 0.00 -0.04 1.46 1.56 1pvyA1 LYS 159 HG3 0.18 -0.02 0.05 -0.04 1.46 1.63 1pvyA1 LYS 159 HD2 0.10 -0.07 0.09 -0.04 1.69 1.77 1pvyA1 LYS 159 HD3 0.08 -0.02 0.02 -0.04 1.68 1.72 1pvyA1 LYS 159 HE2 0.15 0.03 -0.00 -0.04 2.99 3.13 1pvyA1 LYS 159 HE3 0.46 -0.03 -0.01 -0.04 2.99 3.36 1pvyA1 ASN 160 H -0.02 0.43 -0.16 -0.55 8.53 8.24 1pvyA1 ASN 160 HA -0.01 0.22 0.90 -0.75 4.76 5.11 1pvyA1 ASN 160 HB2 -0.01 0.21 0.02 -0.04 2.88 3.05 1pvyA1 ASN 160 HB3 -0.02 -0.12 -0.08 -0.04 2.79 2.53 1pvyA1 ASN 160 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.96 1pvyA1 ASN 160 HD22 -0.01 -0.07 0.00 -0.04 7.74 7.62 1pvyA1 ARG 161 H -0.04 0.43 0.01 -0.55 8.46 8.31 1pvyA1 ARG 161 HA -0.03 0.16 0.66 -0.75 4.34 4.38 1pvyA1 ARG 161 HB2 -0.04 0.12 -0.17 -0.04 1.90 1.77 1pvyA1 ARG 161 HB3 -0.03 -0.13 -0.00 -0.04 1.80 1.59 1pvyA1 ARG 161 HG2 -0.03 -0.24 -0.12 -0.04 1.67 1.24 1pvyA1 ARG 161 HG3 -0.03 0.08 0.06 -0.04 1.67 1.74 1pvyA1 ARG 161 HD2 -0.05 0.10 -0.05 -0.04 3.22 3.18 1pvyA1 ARG 161 HD3 -0.01 -0.11 -0.05 -0.04 3.22 3.00 1pvyA1 GLN 162 H -0.04 0.22 0.00 -0.55 8.47 8.11 1pvyA1 GLN 162 HA -0.07 0.19 0.86 -0.75 4.36 4.59 1pvyA1 GLN 162 HB2 -0.05 0.01 0.12 -0.04 2.15 2.20 1pvyA1 GLN 162 HB3 -0.06 -0.04 0.14 -0.04 2.02 2.01 1pvyA1 GLN 162 HG2 -0.03 -0.00 -0.04 -0.04 2.40 2.29 1pvyA1 GLN 162 HG3 -0.03 0.14 -0.12 -0.04 2.39 2.33 1pvyA1 GLN 162 HE21 -0.02 0.08 -0.54 -0.04 6.97 6.45 1pvyA1 GLN 162 HE22 -0.02 0.58 -0.38 -0.04 7.69 7.83 1pvyA1 GLY 163 H -0.06 0.10 -0.29 -0.55 8.43 7.64 1pvyA1 GLY 163 HA2 -0.14 0.26 0.80 -0.51 4.01 4.43 1pvyA1 GLY 163 HA3 -0.04 0.01 0.30 -0.51 4.01 3.77 1pvyA1 HIS 164 H -0.07 0.21 0.11 -0.55 8.41 8.11 1pvyA1 HIS 164 HA -0.05 0.13 0.34 -0.75 4.63 4.29 1pvyA1 HIS 164 HB2 -0.08 -0.02 0.02 -0.04 3.26 3.14 1pvyA1 HIS 164 HB3 -0.05 0.08 -0.09 -0.04 3.20 3.10 1pvyA1 HIS 164 HD2 -0.03 0.04 -0.09 -0.04 6.97 6.85 1pvyA1 HIS 164 HE1 -0.16 -0.06 0.01 -0.04 7.75 7.50 1pvyA1 THR 165 H 0.02 0.02 -0.30 -0.55 8.28 7.48 1pvyA1 THR 165 HA 0.00 0.11 0.18 -0.75 4.39 3.93 1pvyA1 THR 165 HB -0.01 -0.09 -0.02 -0.04 4.32 4.15 1pvyA1 THR 165 HG23 -0.01 0.05 -0.36 -0.04 1.22 0.86 1pvyA1 GLU 166 H -0.04 0.01 -0.27 -0.55 8.60 7.75 1pvyA1 GLU 166 HA -0.09 0.08 0.40 -0.75 4.29 3.93 1pvyA1 GLU 166 HB2 -0.08 0.02 0.02 -0.04 2.09 2.01 1pvyA1 GLU 166 HB3 -0.12 -0.05 -0.14 -0.04 1.99 1.64 1pvyA1 GLU 166 HG2 -0.06 0.26 -0.16 -0.04 2.34 2.34 1pvyA1 GLU 166 HG3 -0.08 -0.02 0.02 -0.04 2.34 2.23 1pvyA1 MET 167 H -0.07 0.54 -0.14 -0.55 8.47 8.25 1pvyA1 MET 167 HA -0.09 0.06 0.34 -0.75 4.52 4.07 1pvyA1 MET 167 HB2 -0.04 -0.01 0.01 -0.04 2.15 2.07 1pvyA1 MET 167 HB3 -0.02 0.01 -0.13 -0.04 2.03 1.85 1pvyA1 MET 167 HG2 -0.06 0.02 -0.04 -0.04 2.63 2.50 1pvyA1 MET 167 HG3 -0.09 0.06 -0.09 -0.04 2.56 2.40 1pvyA1 MET 167 HE3 -0.29 0.01 -0.39 -0.04 2.10 1.39 1pvyA1 THR 168 H 0.00 0.58 -0.24 -0.55 8.28 8.07 1pvyA1 THR 168 HA 0.02 0.07 0.38 -0.75 4.39 4.11 1pvyA1 THR 168 HB 0.01 -0.01 -0.09 -0.04 4.32 4.19 1pvyA1 THR 168 HG23 0.05 0.01 -0.08 -0.04 1.22 1.16 1pvyA1 VAL 169 H -0.02 0.39 -0.26 -0.55 8.24 7.79 1pvyA1 VAL 169 HA 0.02 0.02 0.26 -0.75 4.13 3.68 1pvyA1 VAL 169 HB -0.05 0.06 0.10 -0.04 2.12 2.19 1pvyA1 VAL 169 HG13 0.07 -0.01 -0.10 -0.04 0.97 0.89 1pvyA1 VAL 169 HG23 -0.01 0.02 -0.21 -0.04 0.95 0.71 1pvyA1 ALA 170 H -0.08 0.46 -0.38 -0.55 8.40 7.86 1pvyA1 ALA 170 HA -0.08 -0.01 0.35 -0.75 4.34 3.85 1pvyA1 ALA 170 HB3 -0.32 0.04 0.08 -0.04 1.41 1.17 1pvyA1 LEU 171 H 0.02 0.45 -0.16 -0.55 8.37 8.12 1pvyA1 LEU 171 HA 0.10 0.04 0.37 -0.75 4.35 4.11 1pvyA1 LEU 171 HB2 0.03 0.08 0.09 -0.04 1.64 1.80 1pvyA1 LEU 171 HB3 0.04 0.00 -0.12 -0.04 1.64 1.52 1pvyA1 LEU 171 HG 0.03 0.10 -0.01 -0.04 1.64 1.73 1pvyA1 LEU 171 HD13 0.03 -0.03 -0.15 -0.04 0.93 0.74 1pvyA1 LEU 171 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 1pvyA1 ALA 172 H 0.04 0.52 -0.20 -0.55 8.40 8.21 1pvyA1 ALA 172 HA 0.05 0.03 0.26 -0.75 4.34 3.93 1pvyA1 ALA 172 HB3 0.02 0.03 -0.04 -0.04 1.41 1.38 1pvyA1 GLU 173 H 0.09 0.44 -0.32 -0.55 8.60 8.26 1pvyA1 GLU 173 HA 0.05 0.11 0.41 -0.75 4.29 4.11 1pvyA1 GLU 173 HB2 0.13 -0.02 0.13 -0.04 2.09 2.29 1pvyA1 GLU 173 HB3 0.20 0.13 0.17 -0.04 1.99 2.46 1pvyA1 GLU 173 HG2 0.11 0.04 -0.20 -0.04 2.34 2.25 1pvyA1 GLU 173 HG3 0.04 -0.00 0.05 -0.04 2.34 2.38 1pvyA1 LEU 174 H 0.16 0.51 -0.06 -0.55 8.37 8.42 1pvyA1 LEU 174 HA 0.11 -0.00 0.39 -0.75 4.35 4.10 1pvyA1 LEU 174 HB2 0.16 0.11 0.15 -0.04 1.64 2.03 1pvyA1 LEU 174 HB3 0.19 -0.04 -0.03 -0.04 1.64 1.72 1pvyA1 LEU 174 HG 0.24 -0.00 0.00 -0.04 1.64 1.84 1pvyA1 LEU 174 HD13 0.30 0.09 0.05 -0.04 0.93 1.34 1pvyA1 LEU 174 HD23 0.37 -0.03 -0.18 -0.04 0.89 1.01 1pvyA1 ALA 175 H 0.08 0.34 -0.62 -0.55 8.40 7.66 1pvyA1 ALA 175 HA 0.07 0.06 0.57 -0.75 4.34 4.28 1pvyA1 ALA 175 HB3 0.07 -0.01 0.05 -0.04 1.41 1.48 1pvyA1 ASN 176 H 0.06 0.61 -0.35 -0.55 8.53 8.30 1pvyA1 ASN 176 HA 0.03 0.04 0.35 -0.75 4.76 4.42 1pvyA1 ASN 176 HB2 0.04 0.16 -0.26 -0.04 2.88 2.78 1pvyA1 ASN 176 HB3 0.03 -0.08 0.26 -0.04 2.79 2.96 1pvyA1 ASN 176 HD21 0.03 -0.06 -0.02 -0.04 7.03 6.93 1pvyA1 ASN 176 HD22 0.04 0.02 -0.11 -0.04 7.74 7.64 1pvyA1 LEU 177 H 0.03 0.42 -0.10 -0.55 8.37 8.18 1pvyA1 LEU 177 HA -0.01 0.16 0.76 -0.75 4.35 4.51 1pvyA1 LEU 177 HB2 0.01 0.01 -0.07 -0.04 1.64 1.55 1pvyA1 LEU 177 HB3 -0.06 -0.11 0.07 -0.04 1.64 1.50 1pvyA1 LEU 177 HG 0.08 0.17 -0.32 -0.04 1.64 1.53 1pvyA1 LEU 177 HD13 0.13 -0.04 -0.14 -0.04 0.93 0.85 1pvyA1 LEU 177 HD23 0.13 0.01 -0.01 -0.04 0.89 0.98 1pvyA1 VAL 178 H -0.10 0.11 0.12 -0.55 8.24 7.82 1pvyA1 VAL 178 HA -0.05 0.12 0.44 -0.75 4.13 3.89 1pvyA1 VAL 178 HB -0.11 -0.11 0.16 -0.04 2.12 2.02 1pvyA1 VAL 178 HG13 -0.07 0.01 -0.10 -0.04 0.97 0.77 1pvyA1 VAL 178 HG23 -0.10 0.04 0.10 -0.04 0.95 0.96 1pvyA1 PRO 179 HA 0.02 0.07 0.35 -0.51 4.44 4.36 1pvyA1 PRO 179 HB2 0.13 -0.14 0.24 -0.04 2.28 2.48 1pvyA1 PRO 179 HB3 0.02 0.11 0.12 -0.04 2.02 2.23 1pvyA1 PRO 179 HG2 -0.01 -0.09 0.14 -0.04 2.03 2.03 1pvyA1 PRO 179 HG3 -0.19 0.02 0.12 -0.04 2.03 1.93 1pvyA1 PRO 179 HD2 -0.05 0.06 0.18 -0.04 3.68 3.83 1pvyA1 PRO 179 HD3 -0.05 0.32 0.24 -0.04 3.65 4.12 1pvyA1 ILE 180 H -0.03 0.65 0.24 -0.55 8.25 8.57 1pvyA1 ILE 180 HA -0.01 0.32 0.91 -0.75 4.18 4.64 1pvyA1 ILE 180 HB -0.06 -0.05 0.02 -0.04 1.89 1.76 1pvyA1 ILE 180 HG12 -0.03 -0.01 -0.00 -0.04 1.49 1.41 1pvyA1 ILE 180 HG13 -0.03 -0.10 -0.68 -0.04 1.21 0.36 1pvyA1 ILE 180 HG23 -0.04 0.01 -0.15 -0.04 0.93 0.71 1pvyA1 ILE 180 HD13 -0.08 0.00 -0.14 -0.04 0.88 0.62 1pvyA1 THR 181 H -0.01 0.43 0.29 -0.55 8.28 8.44 1pvyA1 THR 181 HA -0.02 0.12 1.19 -0.75 4.39 4.92 1pvyA1 THR 181 HB -0.01 0.06 0.01 -0.04 4.32 4.34 1pvyA1 THR 181 HG23 0.00 -0.00 -0.30 -0.04 1.22 0.88 1pvyA1 THR 182 H -0.03 0.62 0.33 -0.55 8.28 8.65 1pvyA1 THR 182 HA -0.01 0.30 1.11 -0.75 4.39 5.04 1pvyA1 THR 182 HB -0.02 -0.04 0.04 -0.04 4.32 4.26 1pvyA1 THR 182 HG23 0.01 0.02 -0.19 -0.04 1.22 1.02 1pvyA1 ILE 183 H -0.02 0.67 0.32 -0.55 8.25 8.67 1pvyA1 ILE 183 HA -0.05 0.43 1.14 -0.75 4.18 4.95 1pvyA1 ILE 183 HB -0.10 -0.03 -0.07 -0.04 1.89 1.65 1pvyA1 ILE 183 HG12 -0.02 0.09 -0.05 -0.04 1.49 1.47 1pvyA1 ILE 183 HG13 -0.05 -0.01 -0.16 -0.04 1.21 0.95 1pvyA1 ILE 183 HG23 -0.02 -0.02 -0.32 -0.04 0.93 0.52 1pvyA1 ILE 183 HD13 -0.03 -0.03 -0.24 -0.04 0.88 0.54 1pvyA1 CYS 184 H -0.09 0.51 0.30 -0.55 8.50 8.68 1pvyA1 CYS 184 HA -0.05 0.41 0.96 -0.75 4.58 5.14 1pvyA1 CYS 184 HB2 -0.03 -0.00 -0.22 -0.04 2.97 2.67 1pvyA1 CYS 184 HB3 -0.06 -0.07 0.07 -0.04 2.97 2.87 1pvyA1 GLU 185 H -0.07 0.15 0.15 -0.55 8.60 8.28 1pvyA1 GLU 185 HA -0.15 0.09 0.59 -0.75 4.29 4.06 1pvyA1 GLU 185 HB2 -0.06 -0.01 0.06 -0.04 2.09 2.04 1pvyA1 GLU 185 HB3 -0.08 0.06 0.01 -0.04 1.99 1.93 1pvyA1 GLU 185 HG2 -0.11 0.00 -0.01 -0.04 2.34 2.19 1pvyA1 GLU 185 HG3 -0.16 -0.05 -0.03 -0.04 2.34 2.06 1pvyA1 MET 186 H -0.10 0.62 0.44 -0.55 8.47 8.88 1pvyA1 MET 186 HA -0.11 0.14 0.85 -0.75 4.52 4.65 1pvyA1 MET 186 HB2 -0.09 -0.07 0.26 -0.04 2.15 2.20 1pvyA1 MET 186 HB3 -0.14 0.08 0.09 -0.04 2.03 2.01 1pvyA1 MET 186 HG2 -0.22 0.08 0.04 -0.04 2.63 2.49 1pvyA1 MET 186 HG3 -0.15 -0.05 0.00 -0.04 2.56 2.33 1pvyA1 MET 186 HE3 -0.62 0.05 -0.03 -0.04 2.10 1.46 1pvyA1 MET 187 H -0.06 0.87 0.32 -0.55 8.47 9.05 1pvyA1 MET 187 HA -0.02 -0.09 0.91 -0.75 4.52 4.57 1pvyA1 MET 187 HB2 -0.03 0.19 0.07 -0.04 2.15 2.34 1pvyA1 MET 187 HB3 -0.02 0.06 -0.04 -0.04 2.03 1.99 1pvyA1 MET 187 HG2 -0.03 -0.02 -0.34 -0.04 2.63 2.20 1pvyA1 MET 187 HG3 -0.02 0.07 -0.20 -0.04 2.56 2.37 1pvyA1 MET 187 HE3 -0.03 -0.04 -0.27 -0.04 2.10 1.72 1pvyA1 GLY 188 H -0.01 0.58 0.18 -0.55 8.43 8.63 1pvyA1 GLY 188 HA2 -0.01 0.14 0.70 -0.51 4.01 4.33 1pvyA1 GLY 188 HA3 0.00 -0.04 0.19 -0.51 4.01 3.65 1pvyA1 ASP 189 H 0.01 0.14 0.17 -0.55 8.40 8.17 1pvyA1 ASP 189 HA 0.00 0.18 0.41 -0.75 4.63 4.47 1pvyA1 ASP 189 HB2 0.01 -0.07 0.13 -0.04 2.71 2.74 1pvyA1 ASP 189 HB3 0.01 0.04 0.05 -0.04 2.70 2.76 1pvyA1 ASP 190 H 0.01 -0.03 -0.27 -0.55 8.40 7.55 1pvyA1 ASP 190 HA 0.01 0.19 0.58 -0.75 4.63 4.65 1pvyA1 ASP 190 HB2 0.01 0.06 0.12 -0.04 2.71 2.86 1pvyA1 ASP 190 HB3 0.01 -0.02 0.07 -0.04 2.70 2.71 1pvyA1 GLY 191 H 0.00 0.43 -0.37 -0.55 8.43 7.95 1pvyA1 GLY 191 HA2 0.00 0.05 0.28 -0.51 4.01 3.84 1pvyA1 GLY 191 HA3 0.01 0.19 0.82 -0.51 4.01 4.51 1pvyA1 ASN 192 H 0.01 -0.05 -0.23 -0.55 8.53 7.71 1pvyA1 ASN 192 HA 0.01 0.18 0.71 -0.75 4.76 4.90 1pvyA1 ASN 192 HB2 0.01 -0.06 0.01 -0.04 2.88 2.80 1pvyA1 ASN 192 HB3 0.01 -0.01 0.15 -0.04 2.79 2.90 1pvyA1 ASN 192 HD21 0.01 0.03 -0.03 -0.04 7.03 7.00 1pvyA1 ASN 192 HD22 0.01 -0.05 -0.02 -0.04 7.74 7.64 1pvyA1 ALA 193 H 0.01 0.12 0.13 -0.55 8.40 8.12 1pvyA1 ALA 193 HA -0.01 0.08 0.59 -0.75 4.34 4.24 1pvyA1 ALA 193 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1pvyA1 MET 194 H -0.01 0.65 0.30 -0.55 8.47 8.86 1pvyA1 MET 194 HA 0.00 -0.07 0.40 -0.75 4.52 4.11 1pvyA1 MET 194 HB2 -0.03 0.14 -0.46 -0.04 2.15 1.76 1pvyA1 MET 194 HB3 -0.03 0.00 -0.05 -0.04 2.03 1.91 1pvyA1 MET 194 HG2 0.00 -0.04 -0.24 -0.04 2.63 2.31 1pvyA1 MET 194 HG3 -0.00 -0.07 -0.05 -0.04 2.56 2.39 1pvyA1 MET 194 HE3 -0.05 0.02 -0.02 -0.04 2.10 2.01 1pvyA1 SER 195 H 0.02 0.06 0.18 -0.55 8.46 8.16 1pvyA1 SER 195 HA 0.04 0.20 0.38 -0.75 4.49 4.36 1pvyA1 SER 195 HB2 0.02 -0.02 0.15 -0.04 3.95 4.06 1pvyA1 SER 195 HB3 0.02 0.16 0.17 -0.04 3.93 4.23 1pvyA1 LYS 196 H 0.01 0.22 0.17 -0.55 8.42 8.27 1pvyA1 LYS 196 HA -0.03 0.10 0.33 -0.75 4.32 3.96 1pvyA1 LYS 196 HB2 -0.15 0.05 0.14 -0.04 1.87 1.88 1pvyA1 LYS 196 HB3 -0.10 0.02 0.03 -0.04 1.79 1.70 1pvyA1 LYS 196 HG2 -0.29 0.02 -0.05 -0.04 1.46 1.10 1pvyA1 LYS 196 HG3 -0.86 -0.01 -0.02 -0.04 1.46 0.53 1pvyA1 LYS 196 HD2 -0.42 -0.00 -0.02 -0.04 1.69 1.21 1pvyA1 LYS 196 HD3 -0.22 0.04 -0.03 -0.04 1.68 1.43 1pvyA1 LYS 196 HE2 -0.38 0.04 -0.06 -0.04 2.99 2.55 1pvyA1 LYS 196 HE3 -1.00 -0.05 -0.08 -0.04 2.99 1.82 1pvyA1 ASN 197 H 0.00 0.05 -0.26 -0.55 8.53 7.77 1pvyA1 ASN 197 HA 0.02 0.13 0.41 -0.75 4.76 4.58 1pvyA1 ASN 197 HB2 0.01 -0.05 0.09 -0.04 2.88 2.88 1pvyA1 ASN 197 HB3 0.02 0.07 -0.09 -0.04 2.79 2.75 1pvyA1 ASN 197 HD21 0.00 0.05 -0.01 -0.04 7.03 7.03 1pvyA1 ASN 197 HD22 0.01 0.02 -0.03 -0.04 7.74 7.69 1pvyA1 GLU 198 H 0.03 0.05 -0.14 -0.55 8.60 7.99 1pvyA1 GLU 198 HA 0.04 0.09 0.47 -0.75 4.29 4.14 1pvyA1 GLU 198 HB2 0.02 -0.03 0.11 -0.04 2.09 2.16 1pvyA1 GLU 198 HB3 0.02 -0.00 0.08 -0.04 1.99 2.04 1pvyA1 GLU 198 HG2 0.03 -0.02 0.03 -0.04 2.34 2.33 1pvyA1 GLU 198 HG3 0.03 0.08 -0.12 -0.04 2.34 2.29 1pvyA1 THR 199 H 0.03 0.60 -0.30 -0.55 8.28 8.07 1pvyA1 THR 199 HA -0.04 0.11 0.40 -0.75 4.39 4.11 1pvyA1 THR 199 HB -0.23 -0.04 -0.03 -0.04 4.32 3.97 1pvyA1 THR 199 HG23 -0.01 0.07 -0.16 -0.04 1.22 1.08 1pvyA1 LYS 200 H 0.11 0.32 -0.37 -0.55 8.42 7.92 1pvyA1 LYS 200 HA 0.24 0.02 0.42 -0.75 4.32 4.24 1pvyA1 LYS 200 HB2 0.20 0.05 0.13 -0.04 1.87 2.22 1pvyA1 LYS 200 HB3 0.09 0.18 0.21 -0.04 1.79 2.23 1pvyA1 LYS 200 HG2 0.06 -0.02 -0.02 -0.04 1.46 1.44 1pvyA1 LYS 200 HG3 0.08 -0.00 -0.18 -0.04 1.46 1.32 1pvyA1 LYS 200 HD2 0.29 -0.03 0.06 -0.04 1.69 1.97 1pvyA1 LYS 200 HD3 0.15 -0.02 -0.00 -0.04 1.68 1.77 1pvyA1 LYS 200 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1pvyA1 LYS 200 HE3 0.06 0.01 -0.03 -0.04 2.99 3.00 1pvyA1 ARG 201 H 0.06 0.48 -0.07 -0.55 8.46 8.39 1pvyA1 ARG 201 HA 0.03 0.02 0.39 -0.75 4.34 4.02 1pvyA1 ARG 201 HB2 0.03 0.01 0.13 -0.04 1.90 2.03 1pvyA1 ARG 201 HB3 0.06 0.11 0.11 -0.04 1.80 2.03 1pvyA1 ARG 201 HG2 0.01 0.01 -0.05 -0.04 1.67 1.60 1pvyA1 ARG 201 HG3 0.00 -0.01 0.06 -0.04 1.67 1.68 1pvyA1 ARG 201 HD2 0.03 0.02 -0.02 -0.04 3.22 3.21 1pvyA1 ARG 201 HD3 0.01 0.01 -0.00 -0.04 3.22 3.19 1pvyA1 TYR 202 H 0.15 0.35 -0.47 -0.55 8.29 7.77 1pvyA1 TYR 202 HA 0.07 0.05 0.47 -0.75 4.56 4.40 1pvyA1 TYR 202 HB2 0.01 0.05 0.10 -0.04 3.06 3.18 1pvyA1 TYR 202 HB3 -0.05 0.10 0.11 -0.04 2.98 3.10 1pvyA1 TYR 202 HD2 0.02 -0.00 -0.17 -0.04 7.15 6.96 1pvyA1 TYR 202 HE2 -0.08 -0.00 -0.07 -0.04 6.85 6.66 1pvyA1 ALA 203 H 0.09 0.49 -0.10 -0.55 8.40 8.33 1pvyA1 ALA 203 HA 0.09 -0.02 0.35 -0.75 4.34 4.01 1pvyA1 ALA 203 HB3 0.00 0.06 0.05 -0.04 1.41 1.48 1pvyA1 GLU 204 H 0.03 0.52 -0.18 -0.55 8.60 8.42 1pvyA1 GLU 204 HA 0.00 0.05 0.50 -0.75 4.29 4.09 1pvyA1 GLU 204 HB2 -0.00 0.04 0.11 -0.04 2.09 2.19 1pvyA1 GLU 204 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.93 1pvyA1 GLU 204 HG2 0.06 0.19 0.03 -0.04 2.34 2.58 1pvyA1 GLU 204 HG3 0.03 -0.07 -0.03 -0.04 2.34 2.23 1pvyA1 LYS 205 H -0.10 0.49 -0.15 -0.55 8.42 8.11 1pvyA1 LYS 205 HA -0.19 0.00 0.45 -0.75 4.32 3.83 1pvyA1 LYS 205 HB2 -0.20 0.33 0.28 -0.04 1.87 2.23 1pvyA1 LYS 205 HB3 -0.70 0.01 0.06 -0.04 1.79 1.12 1pvyA1 LYS 205 HG2 -0.33 -0.02 0.04 -0.04 1.46 1.11 1pvyA1 LYS 205 HG3 -0.16 -0.05 0.07 -0.04 1.46 1.28 1pvyA1 LYS 205 HD2 -0.10 -0.05 0.01 -0.04 1.69 1.50 1pvyA1 LYS 205 HD3 -0.10 0.02 -0.00 -0.04 1.68 1.55 1pvyA1 LYS 205 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.86 1pvyA1 LYS 205 HE3 -0.30 0.05 -0.01 -0.04 2.99 2.69 1pvyA1 HIS 206 H -0.19 0.54 -0.17 -0.55 8.41 8.04 1pvyA1 HIS 206 HA -0.12 0.17 0.78 -0.75 4.63 4.70 1pvyA1 HIS 206 HB2 -0.27 0.01 0.01 -0.04 3.26 2.98 1pvyA1 HIS 206 HB3 -0.13 -0.04 0.11 -0.04 3.20 3.10 1pvyA1 HIS 206 HD2 -1.59 0.10 0.05 -0.04 6.97 5.49 1pvyA1 HIS 206 HE1 -0.12 -0.03 -0.04 -0.04 7.75 7.51 1pvyA1 ASN 207 H -0.04 0.24 -0.53 -0.55 8.53 7.64 1pvyA1 ASN 207 HA 0.01 0.06 0.34 -0.75 4.76 4.41 1pvyA1 ASN 207 HB2 0.01 0.08 -0.08 -0.04 2.88 2.85 1pvyA1 ASN 207 HB3 0.01 -0.08 0.18 -0.04 2.79 2.85 1pvyA1 ASN 207 HD21 -0.03 -0.03 -0.02 -0.04 7.03 6.91 1pvyA1 ASN 207 HD22 -0.01 -0.03 -0.06 -0.04 7.74 7.60 1pvyA1 LEU 208 H 0.05 0.38 0.03 -0.55 8.37 8.28 1pvyA1 LEU 208 HA 0.05 0.20 0.83 -0.75 4.35 4.67 1pvyA1 LEU 208 HB2 0.07 -0.14 -0.07 -0.04 1.64 1.46 1pvyA1 LEU 208 HB3 0.06 0.09 0.05 -0.04 1.64 1.80 1pvyA1 LEU 208 HG 0.09 -0.04 -0.29 -0.04 1.64 1.36 1pvyA1 LEU 208 HD13 0.18 -0.04 -0.16 -0.04 0.93 0.87 1pvyA1 LEU 208 HD23 0.06 0.08 -0.08 -0.04 0.89 0.90 1pvyA1 ILE 209 H 0.05 0.19 0.17 -0.55 8.25 8.12 1pvyA1 ILE 209 HA 0.07 0.09 0.56 -0.75 4.18 4.14 1pvyA1 ILE 209 HB 0.05 -0.03 0.11 -0.04 1.89 1.97 1pvyA1 ILE 209 HG12 0.02 -0.06 -0.27 -0.04 1.49 1.14 1pvyA1 ILE 209 HG13 0.03 0.04 -0.09 -0.04 1.21 1.15 1pvyA1 ILE 209 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.79 1pvyA1 ILE 209 HD13 0.03 0.01 0.01 -0.04 0.88 0.88 1pvyA1 TYR 210 H 0.17 0.20 0.17 -0.55 8.29 8.28 1pvyA1 TYR 210 HA 0.04 0.21 0.97 -0.75 4.56 5.02 1pvyA1 TYR 210 HB2 0.04 0.07 -0.03 -0.04 3.06 3.10 1pvyA1 TYR 210 HB3 0.02 -0.03 0.13 -0.04 2.98 3.06 1pvyA1 TYR 210 HD2 0.04 0.10 -0.01 -0.04 7.15 7.23 1pvyA1 TYR 210 HE2 0.05 -0.03 -0.17 -0.04 6.85 6.65 1pvyA1 LEU 211 H 0.33 0.74 0.33 -0.55 8.37 9.23 1pvyA1 LEU 211 HA -0.00 0.18 0.99 -0.75 4.35 4.76 1pvyA1 LEU 211 HB2 0.09 0.01 -0.01 -0.04 1.64 1.69 1pvyA1 LEU 211 HB3 0.03 -0.02 0.03 -0.04 1.64 1.65 1pvyA1 LEU 211 HG 0.06 0.02 -0.31 -0.04 1.64 1.37 1pvyA1 LEU 211 HD13 0.01 0.01 -0.12 -0.04 0.93 0.79 1pvyA1 LEU 211 HD23 -0.00 0.06 -0.34 -0.04 0.89 0.56 1pvyA1 SER 212 H -0.01 0.13 0.20 -0.55 8.46 8.23 1pvyA1 SER 212 HA 0.12 0.24 0.88 -0.75 4.49 4.97 1pvyA1 SER 212 HB2 0.07 -0.00 0.10 -0.04 3.95 4.08 1pvyA1 SER 212 HB3 -0.05 0.07 0.02 -0.04 3.93 3.92 1pvyA1 GLY 213 H 0.03 0.49 0.34 -0.55 8.43 8.74 1pvyA1 GLY 213 HA2 -0.03 -0.01 0.38 -0.51 4.01 3.83 1pvyA1 GLY 213 HA3 -0.06 0.22 0.51 -0.51 4.01 4.17 1pvyA1 GLU 214 H 0.01 0.14 0.04 -0.55 8.60 8.24 1pvyA1 GLU 214 HA 0.01 0.08 0.36 -0.75 4.29 3.99 1pvyA1 GLU 214 HB2 0.02 0.08 -0.00 -0.04 2.09 2.15 1pvyA1 GLU 214 HB3 0.01 0.05 0.13 -0.04 1.99 2.13 1pvyA1 GLU 214 HG2 0.02 -0.08 0.11 -0.04 2.34 2.35 1pvyA1 GLU 214 HG3 0.02 -0.04 0.01 -0.04 2.34 2.28 1pvyA1 GLU 215 H 0.02 0.07 -0.34 -0.55 8.60 7.81 1pvyA1 GLU 215 HA 0.05 0.08 0.38 -0.75 4.29 4.05 1pvyA1 GLU 215 HB2 0.01 0.07 0.14 -0.04 2.09 2.27 1pvyA1 GLU 215 HB3 0.02 -0.00 0.01 -0.04 1.99 1.98 1pvyA1 GLU 215 HG2 0.01 -0.06 0.04 -0.04 2.34 2.28 1pvyA1 GLU 215 HG3 -0.00 -0.01 0.07 -0.04 2.34 2.35 1pvyA1 ILE 216 H 0.03 0.36 -0.06 -0.55 8.25 8.04 1pvyA1 ILE 216 HA 0.08 0.04 0.42 -0.75 4.18 3.96 1pvyA1 ILE 216 HB 0.02 0.06 0.11 -0.04 1.89 2.03 1pvyA1 ILE 216 HG12 0.02 0.01 -0.05 -0.04 1.49 1.42 1pvyA1 ILE 216 HG13 0.02 -0.02 0.01 -0.04 1.21 1.18 1pvyA1 ILE 216 HG23 0.04 -0.00 -0.17 -0.04 0.93 0.76 1pvyA1 ILE 216 HD13 0.03 -0.02 -0.19 -0.04 0.88 0.66 1pvyA1 ILE 217 H 0.04 0.48 -0.07 -0.55 8.25 8.15 1pvyA1 ILE 217 HA 0.08 -0.03 0.32 -0.75 4.18 3.80 1pvyA1 ILE 217 HB 0.03 0.03 0.10 -0.04 1.89 2.01 1pvyA1 ILE 217 HG12 -0.01 -0.04 -0.01 -0.04 1.49 1.38 1pvyA1 ILE 217 HG13 -0.00 0.05 0.01 -0.04 1.21 1.23 1pvyA1 ILE 217 HG23 0.04 0.01 -0.12 -0.04 0.93 0.82 1pvyA1 ILE 217 HD13 -0.02 -0.03 -0.14 -0.04 0.88 0.65 1pvyA1 ASN 218 H 0.07 0.56 -0.06 -0.55 8.53 8.57 1pvyA1 ASN 218 HA 0.06 0.04 0.35 -0.75 4.76 4.45 1pvyA1 ASN 218 HB2 0.08 0.00 0.13 -0.04 2.88 3.05 1pvyA1 ASN 218 HB3 0.05 -0.02 -0.01 -0.04 2.79 2.77 1pvyA1 ASN 218 HD21 0.03 -0.09 -0.03 -0.04 7.03 6.90 1pvyA1 ASN 218 HD22 0.04 -0.05 -0.06 -0.04 7.74 7.62 1pvyA1 TYR 219 H 0.21 0.41 -0.18 -0.55 8.29 8.19 1pvyA1 TYR 219 HA 0.03 -0.02 0.38 -0.75 4.56 4.19 1pvyA1 TYR 219 HB2 0.04 0.01 0.15 -0.04 3.06 3.22 1pvyA1 TYR 219 HB3 0.07 0.03 0.08 -0.04 2.98 3.12 1pvyA1 TYR 219 HD2 0.05 0.01 -0.12 -0.04 7.15 7.05 1pvyA1 TYR 219 HE2 0.03 0.03 -0.03 -0.04 6.85 6.83 1pvyA1 TYR 220 H 0.28 0.47 -0.36 -0.55 8.29 8.13 1pvyA1 TYR 220 HA 0.07 0.05 0.28 -0.75 4.56 4.20 1pvyA1 TYR 220 HB2 0.09 -0.03 0.00 -0.04 3.06 3.08 1pvyA1 TYR 220 HB3 0.05 0.11 0.09 -0.04 2.98 3.19 1pvyA1 TYR 220 HD2 0.05 0.06 -0.02 -0.04 7.15 7.21 1pvyA1 TYR 220 HE2 0.05 0.02 0.00 -0.04 6.85 6.88