============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 5 0.900 44.650 24.285 78.178 -99.200 -91.000 HIS 8 0.900 40.079 17.180 72.603 -99.200 -91.000 PHE 30 1.000 46.928 26.519 41.280 -99.200 -91.000 TYR 33 0.840 49.058 33.758 43.832 -99.200 -91.000 TYR 34 0.840 44.253 29.627 38.035 -99.200 -91.000 PHE 41 1.000 51.580 34.543 37.011 -99.200 -91.000 PHE 56 1.000 56.453 21.952 50.423 -99.200 -91.000 PHE 59 1.000 53.552 12.751 54.609 -99.200 -91.000 HIS 60 0.900 60.460 10.255 53.422 -99.200 -91.000 TYR 73 0.840 56.118 21.826 64.434 -99.200 -91.000 TYR 78 0.840 58.943 25.916 52.595 -99.200 -91.000 HIS 101 0.900 44.233 41.152 49.381 -99.200 -91.000 TYR 126 0.840 54.420 9.655 68.740 -99.200 -91.000 HIS 127 0.900 56.378 11.537 76.482 -99.200 -91.000 HIS 130 0.900 64.220 21.063 69.374 -99.200 -91.000 TYR 135 0.840 61.049 29.933 60.334 -99.200 -91.000 PHE 145 1.000 56.753 36.273 35.454 -99.200 -91.000 TYR 158 0.840 47.808 24.402 50.777 -99.200 -91.000 PHE 169 1.000 49.412 12.525 59.264 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pvhB1 CYS 12 HA 0.02 -0.04 0.04 -0.75 4.58 3.85 1pvhB1 CYS 12 HB2 0.03 0.08 -0.01 -0.04 2.97 3.03 1pvhB1 CYS 12 HB3 0.03 -0.04 0.11 -0.04 2.97 3.03 1pvhB1 ALA 13 H 0.01 0.17 0.07 -0.55 8.40 8.11 1pvhB1 ALA 13 HA 0.00 0.04 0.57 -0.75 4.34 4.19 1pvhB1 ALA 13 HB3 0.00 -0.00 0.07 -0.04 1.41 1.44 1pvhB1 ILE 14 H -0.01 0.17 0.20 -0.55 8.25 8.06 1pvhB1 ILE 14 HA -0.05 0.12 0.80 -0.75 4.18 4.30 1pvhB1 ILE 14 HB -0.01 0.06 0.07 -0.04 1.89 1.96 1pvhB1 ILE 14 HG12 -0.07 -0.02 0.06 -0.04 1.49 1.42 1pvhB1 ILE 14 HG13 -0.02 0.09 -0.22 -0.04 1.21 1.01 1pvhB1 ILE 14 HG23 -0.04 -0.06 -0.19 -0.04 0.93 0.61 1pvhB1 ILE 14 HD13 -0.01 -0.02 0.00 -0.04 0.88 0.82 1pvhB1 ARG 15 H -0.16 0.16 0.14 -0.55 8.46 8.05 1pvhB1 ARG 15 HA -0.00 0.20 0.81 -0.75 4.34 4.59 1pvhB1 ARG 15 HB2 -0.04 0.01 -0.04 -0.04 1.90 1.79 1pvhB1 ARG 15 HB3 0.03 0.00 0.11 -0.04 1.80 1.91 1pvhB1 ARG 15 HG2 -0.03 0.01 -0.17 -0.04 1.67 1.43 1pvhB1 ARG 15 HG3 -0.08 0.00 0.01 -0.04 1.67 1.56 1pvhB1 ARG 15 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.14 1pvhB1 ARG 15 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 1pvhB1 HIS 16 H -0.18 0.21 0.03 -0.55 8.41 7.93 1pvhB1 HIS 16 HA 0.01 0.08 0.25 -0.75 4.63 4.21 1pvhB1 HIS 16 HB2 0.01 0.01 0.14 -0.04 3.26 3.38 1pvhB1 HIS 16 HB3 0.01 0.28 0.23 -0.04 3.20 3.68 1pvhB1 HIS 16 HD2 0.01 0.07 -0.25 -0.04 6.97 6.75 1pvhB1 HIS 16 HE1 0.01 -0.04 -0.10 -0.04 7.75 7.58 1pvhB1 PRO 17 HA 0.05 -0.04 0.46 -0.51 4.44 4.40 1pvhB1 PRO 17 HB2 0.10 -0.00 0.06 -0.04 2.28 2.40 1pvhB1 PRO 17 HB3 0.05 0.06 0.08 -0.04 2.02 2.17 1pvhB1 PRO 17 HG2 0.05 0.04 0.08 -0.04 2.03 2.16 1pvhB1 PRO 17 HG3 0.05 0.05 0.08 -0.04 2.03 2.16 1pvhB1 PRO 17 HD2 0.15 0.11 0.15 -0.04 3.68 4.05 1pvhB1 PRO 17 HD3 0.12 0.12 0.19 -0.04 3.65 4.04 1pvhB1 CYS 18 H 0.03 0.08 0.21 -0.55 8.50 8.27 1pvhB1 CYS 18 HA 0.04 0.04 0.48 -0.75 4.58 4.38 1pvhB1 CYS 18 HB2 0.02 0.01 0.11 -0.04 2.97 3.07 1pvhB1 CYS 18 HB3 0.03 -0.02 0.07 -0.04 2.97 3.01 1pvhB1 HIS 19 H 0.15 0.06 0.16 -0.55 8.41 8.24 1pvhB1 HIS 19 HA 0.03 0.16 0.44 -0.75 4.63 4.50 1pvhB1 HIS 19 HB2 0.03 0.11 0.12 -0.04 3.26 3.48 1pvhB1 HIS 19 HB3 0.01 -0.06 0.05 -0.04 3.20 3.15 1pvhB1 HIS 19 HD2 0.02 0.12 0.05 -0.04 6.97 7.11 1pvhB1 HIS 19 HE1 0.00 0.07 -0.03 -0.04 7.75 7.74 1pvhB1 ASN 20 H -0.64 0.18 0.13 -0.55 8.53 7.65 1pvhB1 ASN 20 HA -0.12 0.23 0.75 -0.75 4.76 4.86 1pvhB1 ASN 20 HB2 -0.11 0.03 0.18 -0.04 2.88 2.94 1pvhB1 ASN 20 HB3 -0.12 0.08 0.07 -0.04 2.79 2.78 1pvhB1 ASN 20 HD21 -0.09 0.01 -0.00 -0.04 7.03 6.91 1pvhB1 ASN 20 HD22 -0.08 0.03 0.04 -0.04 7.74 7.69 1pvhB1 ASN 21 H -0.38 0.10 -0.32 -0.55 8.53 7.39 1pvhB1 ASN 21 HA -0.06 0.24 0.79 -0.75 4.76 4.98 1pvhB1 ASN 21 HB2 -0.13 0.06 -0.11 -0.04 2.88 2.65 1pvhB1 ASN 21 HB3 0.18 0.01 0.06 -0.04 2.79 3.00 1pvhB1 ASN 21 HD21 0.04 0.05 0.01 -0.04 7.03 7.09 1pvhB1 ASN 21 HD22 0.11 0.03 0.01 -0.04 7.74 7.84 1pvhB1 LEU 22 H -0.01 0.29 -0.20 -0.55 8.37 7.91 1pvhB1 LEU 22 HA 0.07 0.06 0.35 -0.75 4.35 4.08 1pvhB1 LEU 22 HB2 -0.00 0.07 0.10 -0.04 1.64 1.76 1pvhB1 LEU 22 HB3 -0.00 0.04 -0.05 -0.04 1.64 1.59 1pvhB1 LEU 22 HG 0.02 0.10 0.06 -0.04 1.64 1.78 1pvhB1 LEU 22 HD13 0.11 -0.05 -0.00 -0.04 0.93 0.94 1pvhB1 LEU 22 HD23 0.01 0.11 -0.03 -0.04 0.89 0.93 1pvhB1 MET 23 H 0.00 0.17 -0.11 -0.55 8.47 7.99 1pvhB1 MET 23 HA -0.02 0.08 0.38 -0.75 4.52 4.20 1pvhB1 MET 23 HB2 0.02 0.01 0.06 -0.04 2.15 2.20 1pvhB1 MET 23 HB3 0.04 0.06 0.01 -0.04 2.03 2.10 1pvhB1 MET 23 HG2 0.01 -0.03 0.03 -0.04 2.63 2.60 1pvhB1 MET 23 HG3 0.05 0.06 0.02 -0.04 2.56 2.65 1pvhB1 MET 23 HE3 0.14 0.01 0.01 -0.04 2.10 2.22 1pvhB1 ASN 24 H 0.02 0.13 -0.35 -0.55 8.53 7.78 1pvhB1 ASN 24 HA 0.03 0.11 0.46 -0.75 4.76 4.60 1pvhB1 ASN 24 HB2 0.03 0.06 0.10 -0.04 2.88 3.04 1pvhB1 ASN 24 HB3 0.03 0.02 -0.00 -0.04 2.79 2.80 1pvhB1 ASN 24 HD21 0.02 0.03 0.01 -0.04 7.03 7.05 1pvhB1 ASN 24 HD22 0.02 -0.00 0.03 -0.04 7.74 7.75 1pvhB1 GLN 25 H 0.03 0.37 -0.15 -0.55 8.47 8.18 1pvhB1 GLN 25 HA 0.02 0.09 0.54 -0.75 4.36 4.25 1pvhB1 GLN 25 HB2 0.04 0.06 0.17 -0.04 2.15 2.37 1pvhB1 GLN 25 HB3 0.01 -0.01 -0.00 -0.04 2.02 1.98 1pvhB1 GLN 25 HG2 0.02 0.01 0.01 -0.04 2.40 2.39 1pvhB1 GLN 25 HG3 0.08 0.05 -0.01 -0.04 2.39 2.48 1pvhB1 GLN 25 HE21 -0.28 -0.01 -0.03 -0.04 6.97 6.61 1pvhB1 GLN 25 HE22 -0.08 0.03 -0.03 -0.04 7.69 7.57 1pvhB1 ILE 26 H -0.02 0.59 0.02 -0.55 8.25 8.29 1pvhB1 ILE 26 HA -0.05 0.05 0.37 -0.75 4.18 3.79 1pvhB1 ILE 26 HB -0.14 0.01 0.07 -0.04 1.89 1.78 1pvhB1 ILE 26 HG12 -0.16 -0.04 0.03 -0.04 1.49 1.28 1pvhB1 ILE 26 HG13 -0.12 0.15 -0.27 -0.04 1.21 0.93 1pvhB1 ILE 26 HG23 -0.06 0.09 -0.03 -0.04 0.93 0.89 1pvhB1 ILE 26 HD13 -0.59 -0.01 -0.11 -0.04 0.88 0.13 1pvhB1 ARG 27 H -0.01 0.33 -0.42 -0.55 8.46 7.80 1pvhB1 ARG 27 HA 0.03 0.07 0.45 -0.75 4.34 4.14 1pvhB1 ARG 27 HB2 0.03 0.20 0.22 -0.04 1.90 2.32 1pvhB1 ARG 27 HB3 0.03 0.07 0.09 -0.04 1.80 1.95 1pvhB1 ARG 27 HG2 0.06 0.01 0.04 -0.04 1.67 1.73 1pvhB1 ARG 27 HG3 0.10 -0.00 0.09 -0.04 1.67 1.82 1pvhB1 ARG 27 HD2 0.05 -0.05 0.02 -0.04 3.22 3.20 1pvhB1 ARG 27 HD3 0.06 0.07 0.01 -0.04 3.22 3.32 1pvhB1 SER 28 H 0.01 0.44 -0.14 -0.55 8.46 8.22 1pvhB1 SER 28 HA 0.01 0.02 0.44 -0.75 4.49 4.21 1pvhB1 SER 28 HB2 0.01 0.14 0.21 -0.04 3.95 4.26 1pvhB1 SER 28 HB3 0.01 -0.06 0.02 -0.04 3.93 3.86 1pvhB1 GLN 29 H -0.01 0.38 -0.33 -0.55 8.47 7.97 1pvhB1 GLN 29 HA -0.00 0.02 0.44 -0.75 4.36 4.06 1pvhB1 GLN 29 HB2 -0.03 0.08 0.15 -0.04 2.15 2.31 1pvhB1 GLN 29 HB3 -0.02 -0.02 0.01 -0.04 2.02 1.95 1pvhB1 GLN 29 HG2 -0.01 -0.04 -0.03 -0.04 2.40 2.28 1pvhB1 GLN 29 HG3 -0.01 0.36 0.00 -0.04 2.39 2.69 1pvhB1 GLN 29 HE21 -0.02 0.03 -0.77 -0.04 6.97 6.16 1pvhB1 GLN 29 HE22 -0.02 0.04 -0.12 -0.04 7.69 7.55 1pvhB1 LEU 30 H -0.00 0.67 -0.06 -0.55 8.37 8.43 1pvhB1 LEU 30 HA 0.02 -0.00 0.47 -0.75 4.35 4.08 1pvhB1 LEU 30 HB2 0.04 0.15 0.22 -0.04 1.64 2.01 1pvhB1 LEU 30 HB3 0.04 -0.05 0.00 -0.04 1.64 1.60 1pvhB1 LEU 30 HG -0.05 0.08 0.04 -0.04 1.64 1.66 1pvhB1 LEU 30 HD13 0.06 0.01 -0.14 -0.04 0.93 0.81 1pvhB1 LEU 30 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.77 1pvhB1 ALA 31 H 0.02 0.60 -0.10 -0.55 8.40 8.37 1pvhB1 ALA 31 HA 0.01 0.02 0.38 -0.75 4.34 3.99 1pvhB1 ALA 31 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 1pvhB1 GLN 32 H 0.01 0.45 -0.31 -0.55 8.47 8.08 1pvhB1 GLN 32 HA 0.01 -0.01 0.28 -0.75 4.36 3.88 1pvhB1 GLN 32 HB2 0.01 0.12 0.15 -0.04 2.15 2.39 1pvhB1 GLN 32 HB3 0.01 0.13 0.13 -0.04 2.02 2.26 1pvhB1 GLN 32 HG2 0.02 -0.01 -0.14 -0.04 2.40 2.22 1pvhB1 GLN 32 HG3 0.01 -0.04 0.02 -0.04 2.39 2.34 1pvhB1 GLN 32 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.88 1pvhB1 GLN 32 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 1pvhB1 LEU 33 H 0.03 0.47 -0.24 -0.55 8.37 8.09 1pvhB1 LEU 33 HA 0.09 -0.01 0.39 -0.75 4.35 4.06 1pvhB1 LEU 33 HB2 0.05 0.16 0.24 -0.04 1.64 2.05 1pvhB1 LEU 33 HB3 0.11 -0.04 -0.02 -0.04 1.64 1.65 1pvhB1 LEU 33 HG 0.22 -0.04 -0.01 -0.04 1.64 1.77 1pvhB1 LEU 33 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.93 1pvhB1 LEU 33 HD23 0.04 0.05 -0.07 -0.04 0.89 0.86 1pvhB1 ASN 34 H -0.00 0.74 -0.02 -0.55 8.53 8.70 1pvhB1 ASN 34 HA -0.11 -0.05 0.36 -0.75 4.76 4.20 1pvhB1 ASN 34 HB2 -0.03 0.09 0.07 -0.04 2.88 2.97 1pvhB1 ASN 34 HB3 -0.02 0.13 0.13 -0.04 2.79 2.99 1pvhB1 ASN 34 HD21 -0.03 -0.02 0.00 -0.04 7.03 6.94 1pvhB1 ASN 34 HD22 -0.01 0.03 -0.03 -0.04 7.74 7.68 1pvhB1 GLY 35 H -0.00 0.64 -0.28 -0.55 8.43 8.24 1pvhB1 GLY 35 HA2 -0.01 0.03 0.49 -0.51 4.01 4.01 1pvhB1 GLY 35 HA3 -0.00 0.03 0.33 -0.51 4.01 3.86 1pvhB1 SER 36 H 0.00 0.51 -0.27 -0.55 8.46 8.15 1pvhB1 SER 36 HA 0.02 0.12 0.92 -0.75 4.49 4.79 1pvhB1 SER 36 HB2 0.03 -0.10 0.13 -0.04 3.95 3.97 1pvhB1 SER 36 HB3 0.02 0.04 -0.11 -0.04 3.93 3.84 1pvhB1 ALA 37 H -0.03 0.33 0.06 -0.55 8.40 8.21 1pvhB1 ALA 37 HA 0.11 0.07 0.50 -0.75 4.34 4.26 1pvhB1 ALA 37 HB3 -0.31 0.06 0.08 -0.04 1.41 1.20 1pvhB1 ASN 38 H -0.01 0.24 -0.09 -0.55 8.53 8.11 1pvhB1 ASN 38 HA 0.07 0.09 0.41 -0.75 4.76 4.58 1pvhB1 ASN 38 HB2 -0.00 0.08 0.10 -0.04 2.88 3.01 1pvhB1 ASN 38 HB3 0.03 0.03 -0.08 -0.04 2.79 2.73 1pvhB1 ASN 38 HD21 -0.02 0.01 0.01 -0.04 7.03 6.99 1pvhB1 ASN 38 HD22 -0.03 0.05 0.03 -0.04 7.74 7.75 1pvhB1 ALA 39 H 0.03 0.14 -0.41 -0.55 8.40 7.61 1pvhB1 ALA 39 HA 0.01 0.05 0.41 -0.75 4.34 4.05 1pvhB1 ALA 39 HB3 0.01 0.05 0.06 -0.04 1.41 1.50 1pvhB1 LEU 40 H 0.08 0.39 -0.27 -0.55 8.37 8.02 1pvhB1 LEU 40 HA 0.04 0.01 0.38 -0.75 4.35 4.02 1pvhB1 LEU 40 HB2 0.10 0.07 0.10 -0.04 1.64 1.87 1pvhB1 LEU 40 HB3 0.18 0.10 0.16 -0.04 1.64 2.04 1pvhB1 LEU 40 HG 0.09 -0.03 -0.21 -0.04 1.64 1.46 1pvhB1 LEU 40 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.81 1pvhB1 LEU 40 HD23 0.11 0.01 -0.03 -0.04 0.89 0.93 1pvhB1 PHE 41 H 0.23 0.63 -0.09 -0.55 8.34 8.56 1pvhB1 PHE 41 HA 0.08 0.01 0.40 -0.75 4.62 4.35 1pvhB1 PHE 41 HB2 0.05 0.07 0.09 -0.04 3.15 3.32 1pvhB1 PHE 41 HB3 0.04 0.06 0.20 -0.04 3.06 3.32 1pvhB1 PHE 41 HD2 0.16 -0.05 -0.16 -0.04 7.28 7.19 1pvhB1 PHE 41 HE2 0.20 0.10 0.01 -0.04 7.38 7.65 1pvhB1 PHE 41 HZ 0.13 0.06 0.03 -0.04 7.32 7.50 1pvhB1 ILE 42 H 0.08 0.63 -0.05 -0.55 8.25 8.36 1pvhB1 ILE 42 HA -1.07 -0.02 0.30 -0.75 4.18 2.63 1pvhB1 ILE 42 HB -0.12 0.08 0.09 -0.04 1.89 1.90 1pvhB1 ILE 42 HG12 0.08 0.70 0.17 -0.04 1.49 2.40 1pvhB1 ILE 42 HG13 0.03 -0.08 -0.03 -0.04 1.21 1.09 1pvhB1 ILE 42 HG23 -0.21 -0.02 -0.10 -0.04 0.93 0.55 1pvhB1 ILE 42 HD13 0.27 -0.04 0.01 -0.04 0.88 1.09 1pvhB1 LEU 43 H -0.14 0.58 -0.32 -0.55 8.37 7.94 1pvhB1 LEU 43 HA -0.18 -0.04 0.36 -0.75 4.35 3.73 1pvhB1 LEU 43 HB2 -0.06 0.19 0.19 -0.04 1.64 1.92 1pvhB1 LEU 43 HB3 -0.07 -0.05 -0.10 -0.04 1.64 1.38 1pvhB1 LEU 43 HG -0.06 0.05 -0.01 -0.04 1.64 1.58 1pvhB1 LEU 43 HD13 -0.04 -0.04 -0.20 -0.04 0.93 0.61 1pvhB1 LEU 43 HD23 -0.09 -0.03 -0.02 -0.04 0.89 0.70 1pvhB1 TYR 44 H -0.08 0.59 -0.20 -0.55 8.29 8.05 1pvhB1 TYR 44 HA -0.17 -0.02 0.40 -0.75 4.56 4.02 1pvhB1 TYR 44 HB2 -0.11 0.05 0.12 -0.04 3.06 3.07 1pvhB1 TYR 44 HB3 -0.24 0.10 0.21 -0.04 2.98 3.01 1pvhB1 TYR 44 HD2 -0.13 0.00 -0.10 -0.04 7.15 6.88 1pvhB1 TYR 44 HE2 -0.15 0.07 -0.00 -0.04 6.85 6.73 1pvhB1 TYR 45 H -0.31 0.51 0.03 -0.55 8.29 7.97 1pvhB1 TYR 45 HA -0.35 0.07 0.41 -0.75 4.56 3.94 1pvhB1 TYR 45 HB2 -0.03 -0.08 -0.12 -0.04 3.06 2.80 1pvhB1 TYR 45 HB3 -0.23 0.04 0.04 -0.04 2.98 2.79 1pvhB1 TYR 45 HD2 -0.58 -0.00 -0.24 -0.04 7.15 6.28 1pvhB1 TYR 45 HE2 0.11 -0.04 -0.05 -0.04 6.85 6.84 1pvhB1 THR 46 H -0.47 0.55 -0.18 -0.55 8.28 7.63 1pvhB1 THR 46 HA 0.10 -0.05 0.36 -0.75 4.39 4.04 1pvhB1 THR 46 HB -0.23 0.20 0.13 -0.04 4.32 4.37 1pvhB1 THR 46 HG23 -0.06 -0.03 -0.12 -0.04 1.22 0.97 1pvhB1 ALA 47 H -0.24 0.41 -0.43 -0.55 8.40 7.59 1pvhB1 ALA 47 HA -0.13 0.01 0.55 -0.75 4.34 4.02 1pvhB1 ALA 47 HB3 -0.24 0.00 0.14 -0.04 1.41 1.27 1pvhB1 GLN 48 H -0.29 0.36 -0.25 -0.55 8.47 7.75 1pvhB1 GLN 48 HA -0.27 0.05 0.61 -0.75 4.36 3.99 1pvhB1 GLN 48 HB2 -0.52 0.08 0.13 -0.04 2.15 1.80 1pvhB1 GLN 48 HB3 -0.71 -0.08 0.05 -0.04 2.02 1.24 1pvhB1 GLN 48 HG2 -0.88 0.39 0.11 -0.04 2.40 1.98 1pvhB1 GLN 48 HG3 -1.10 -0.06 -0.00 -0.04 2.39 1.19 1pvhB1 GLN 48 HE21 -0.53 -0.08 -0.07 -0.04 6.97 6.25 1pvhB1 GLN 48 HE22 -0.97 0.23 -0.01 -0.04 7.69 6.90 1pvhB1 GLY 49 H -0.03 0.24 -0.14 -0.55 8.43 7.96 1pvhB1 GLY 49 HA2 0.04 -0.01 0.30 -0.51 4.01 3.84 1pvhB1 GLY 49 HA3 0.04 0.11 0.51 -0.51 4.01 4.16 1pvhB1 GLU 50 H 0.07 0.09 0.15 -0.55 8.60 8.37 1pvhB1 GLU 50 HA 0.09 -0.11 0.41 -0.75 4.29 3.93 1pvhB1 GLU 50 HB2 0.05 0.02 0.15 -0.04 2.09 2.27 1pvhB1 GLU 50 HB3 0.04 0.05 -0.01 -0.04 1.99 2.03 1pvhB1 GLU 50 HG2 0.04 -0.01 0.05 -0.04 2.34 2.37 1pvhB1 GLU 50 HG3 0.02 0.03 0.03 -0.04 2.34 2.39 1pvhB1 PRO 51 HA 0.03 -0.04 0.32 -0.51 4.44 4.24 1pvhB1 PRO 51 HB2 -0.06 0.01 0.14 -0.04 2.28 2.32 1pvhB1 PRO 51 HB3 -0.02 0.02 0.07 -0.04 2.02 2.04 1pvhB1 PRO 51 HG2 -0.20 0.06 -0.08 -0.04 2.03 1.76 1pvhB1 PRO 51 HG3 -0.05 0.01 0.03 -0.04 2.03 1.98 1pvhB1 PRO 51 HD2 0.21 0.14 0.25 -0.04 3.68 4.25 1pvhB1 PRO 51 HD3 0.09 0.08 0.09 -0.04 3.65 3.87 1pvhB1 PHE 52 H 0.37 0.68 0.08 -0.55 8.34 8.92 1pvhB1 PHE 52 HA 0.01 0.08 0.43 -0.75 4.62 4.39 1pvhB1 PHE 52 HB2 0.00 0.25 0.08 -0.04 3.15 3.44 1pvhB1 PHE 52 HB3 -0.01 -0.07 -0.10 -0.04 3.06 2.84 1pvhB1 PHE 52 HD2 0.03 0.13 -0.18 -0.04 7.28 7.22 1pvhB1 PHE 52 HE2 -0.01 0.04 -0.12 -0.04 7.38 7.26 1pvhB1 PHE 52 HZ -0.47 -0.04 -0.11 -0.04 7.32 6.65 1pvhB1 PRO 53 HA -0.26 0.08 0.33 -0.51 4.44 4.07 1pvhB1 PRO 53 HB2 0.04 -0.04 -0.04 -0.04 2.28 2.20 1pvhB1 PRO 53 HB3 0.08 0.04 -0.01 -0.04 2.02 2.10 1pvhB1 PRO 53 HG2 0.10 0.02 -0.06 -0.04 2.03 2.05 1pvhB1 PRO 53 HG3 0.22 0.09 -0.17 -0.04 2.03 2.14 1pvhB1 PRO 53 HD2 0.12 -0.07 -0.35 -0.04 3.68 3.34 1pvhB1 PRO 53 HD3 0.21 0.39 -0.02 -0.04 3.65 4.20 1pvhB1 ASN 54 H -0.00 0.07 -0.44 -0.55 8.53 7.62 1pvhB1 ASN 54 HA -0.03 0.14 0.50 -0.75 4.76 4.62 1pvhB1 ASN 54 HB2 -0.01 0.03 -0.03 -0.04 2.88 2.82 1pvhB1 ASN 54 HB3 -0.01 0.01 0.04 -0.04 2.79 2.78 1pvhB1 ASN 54 HD21 0.01 0.01 -0.07 -0.04 7.03 6.93 1pvhB1 ASN 54 HD22 -0.00 0.06 -0.12 -0.04 7.74 7.63 1pvhB1 ASN 55 H -0.05 0.34 -0.33 -0.55 8.53 7.94 1pvhB1 ASN 55 HA -0.03 0.14 0.88 -0.75 4.76 5.00 1pvhB1 ASN 55 HB2 -0.09 0.17 0.15 -0.04 2.88 3.07 1pvhB1 ASN 55 HB3 -0.04 -0.11 0.13 -0.04 2.79 2.72 1pvhB1 ASN 55 HD21 -0.04 -0.08 -0.02 -0.04 7.03 6.84 1pvhB1 ASN 55 HD22 -0.07 0.36 0.11 -0.04 7.74 8.10 1pvhB1 LEU 56 H -0.06 0.29 -0.25 -0.55 8.37 7.80 1pvhB1 LEU 56 HA 0.02 0.11 0.31 -0.75 4.35 4.03 1pvhB1 LEU 56 HB2 -0.02 -0.05 0.03 -0.04 1.64 1.56 1pvhB1 LEU 56 HB3 0.07 0.03 -0.03 -0.04 1.64 1.67 1pvhB1 LEU 56 HG -0.22 0.26 0.05 -0.04 1.64 1.69 1pvhB1 LEU 56 HD13 -0.18 -0.02 0.00 -0.04 0.93 0.69 1pvhB1 LEU 56 HD23 -0.68 0.01 -0.07 -0.04 0.89 0.10 1pvhB1 ASP 57 H -0.00 0.12 -0.19 -0.55 8.40 7.78 1pvhB1 ASP 57 HA 0.02 0.12 0.33 -0.75 4.63 4.35 1pvhB1 ASP 57 HB2 -0.00 -0.00 -0.00 -0.04 2.71 2.66 1pvhB1 ASP 57 HB3 0.00 0.03 0.02 -0.04 2.70 2.72 1pvhB1 LYS 58 H 0.00 0.19 -0.27 -0.55 8.42 7.79 1pvhB1 LYS 58 HA 0.02 0.25 1.00 -0.75 4.32 4.83 1pvhB1 LYS 58 HB2 -0.00 0.03 0.01 -0.04 1.87 1.86 1pvhB1 LYS 58 HB3 0.01 0.01 0.11 -0.04 1.79 1.88 1pvhB1 LYS 58 HG2 0.01 0.05 -0.09 -0.04 1.46 1.39 1pvhB1 LYS 58 HG3 0.00 -0.11 -0.23 -0.04 1.46 1.09 1pvhB1 LYS 58 HD2 -0.00 0.00 -0.03 -0.04 1.69 1.62 1pvhB1 LYS 58 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 1pvhB1 LYS 58 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1pvhB1 LYS 58 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.87 1pvhB1 LEU 59 H 0.02 0.23 -0.10 -0.55 8.37 7.97 1pvhB1 LEU 59 HA 0.02 0.18 0.97 -0.75 4.35 4.77 1pvhB1 LEU 59 HB2 -0.08 0.17 0.02 -0.04 1.64 1.71 1pvhB1 LEU 59 HB3 -0.16 -0.04 0.04 -0.04 1.64 1.44 1pvhB1 LEU 59 HG -0.09 -0.05 -0.16 -0.04 1.64 1.30 1pvhB1 LEU 59 HD13 -0.63 0.01 -0.15 -0.04 0.93 0.11 1pvhB1 LEU 59 HD23 0.00 0.03 -0.00 -0.04 0.89 0.88 1pvhB1 CYS 60 H 0.10 0.36 -0.04 -0.55 8.50 8.38 1pvhB1 CYS 60 HA 0.21 0.14 0.50 -0.75 4.58 4.68 1pvhB1 CYS 60 HB2 0.35 0.01 0.13 -0.04 2.97 3.41 1pvhB1 CYS 60 HB3 0.57 0.05 0.15 -0.04 2.97 3.69 1pvhB1 GLY 61 H 0.07 0.05 -0.15 -0.55 8.43 7.85 1pvhB1 GLY 61 HA2 0.01 0.13 0.59 -0.51 4.01 4.23 1pvhB1 GLY 61 HA3 0.02 0.05 0.28 -0.51 4.01 3.86 1pvhB1 PRO 62 HA -0.07 0.18 0.48 -0.51 4.44 4.52 1pvhB1 PRO 62 HB2 -0.09 -0.02 0.20 -0.04 2.28 2.32 1pvhB1 PRO 62 HB3 -0.12 0.09 -0.09 -0.04 2.02 1.86 1pvhB1 PRO 62 HG2 -0.08 0.01 0.07 -0.04 2.03 1.99 1pvhB1 PRO 62 HG3 -0.11 0.11 -0.01 -0.04 2.03 1.98 1pvhB1 PRO 62 HD2 -0.04 0.08 0.10 -0.04 3.68 3.78 1pvhB1 PRO 62 HD3 -0.04 0.12 0.22 -0.04 3.65 3.91 1pvhB1 ASN 63 H -0.02 0.35 -0.00 -0.55 8.53 8.31 1pvhB1 ASN 63 HA -0.03 0.12 0.65 -0.75 4.76 4.75 1pvhB1 ASN 63 HB2 0.01 -0.02 -0.01 -0.04 2.88 2.82 1pvhB1 ASN 63 HB3 0.01 0.04 -0.02 -0.04 2.79 2.77 1pvhB1 ASN 63 HD21 0.06 0.05 0.06 -0.04 7.03 7.16 1pvhB1 ASN 63 HD22 0.03 -0.27 0.25 -0.04 7.74 7.71 1pvhB1 VAL 64 H -0.04 0.22 0.14 -0.55 8.24 8.01 1pvhB1 VAL 64 HA -0.07 0.07 0.32 -0.75 4.13 3.69 1pvhB1 VAL 64 HB 0.01 -0.00 0.12 -0.04 2.12 2.20 1pvhB1 VAL 64 HG13 0.07 0.02 -0.02 -0.04 0.97 1.00 1pvhB1 VAL 64 HG23 -0.06 0.00 0.06 -0.04 0.95 0.91 1pvhB1 THR 65 H 0.04 0.54 -0.55 -0.55 8.28 7.76 1pvhB1 THR 65 HA 0.04 0.01 0.19 -0.75 4.39 3.88 1pvhB1 THR 65 HB 0.11 -0.47 0.24 -0.04 4.32 4.16 1pvhB1 THR 65 HG23 0.06 0.01 -0.01 -0.04 1.22 1.24 1pvhB1 ASP 66 H 0.09 0.07 0.09 -0.55 8.40 8.10 1pvhB1 ASP 66 HA 0.03 0.19 0.71 -0.75 4.63 4.80 1pvhB1 ASP 66 HB2 0.06 0.02 0.07 -0.04 2.71 2.82 1pvhB1 ASP 66 HB3 0.07 -0.01 0.04 -0.04 2.70 2.75 1pvhB1 PHE 67 H 0.08 -0.14 -0.34 -0.55 8.34 7.40 1pvhB1 PHE 67 HA -0.82 0.01 0.25 -0.75 4.62 3.31 1pvhB1 PHE 67 HB2 -0.15 -0.08 -0.01 -0.04 3.15 2.86 1pvhB1 PHE 67 HB3 -0.13 0.02 -0.12 -0.04 3.06 2.78 1pvhB1 PHE 67 HD2 -0.10 0.07 -0.15 -0.04 7.28 7.05 1pvhB1 PHE 67 HE2 0.05 -0.03 -0.09 -0.04 7.38 7.27 1pvhB1 PHE 67 HZ 0.05 -0.05 -0.09 -0.04 7.32 7.18 1pvhB1 PRO 68 HA -0.15 0.10 0.40 -0.51 4.44 4.28 1pvhB1 PRO 68 HB2 -0.32 -0.04 -0.07 -0.04 2.28 1.82 1pvhB1 PRO 68 HB3 -0.16 0.02 0.03 -0.04 2.02 1.87 1pvhB1 PRO 68 HG2 -0.38 0.09 -0.07 -0.04 2.03 1.64 1pvhB1 PRO 68 HG3 -0.29 0.06 0.02 -0.04 2.03 1.78 1pvhB1 PRO 68 HD2 -1.95 0.03 0.11 -0.04 3.68 1.83 1pvhB1 PRO 68 HD3 -1.62 0.05 0.10 -0.04 3.65 2.14 1pvhB1 PRO 69 HA 0.02 0.12 0.58 -0.51 4.44 4.64 1pvhB1 PRO 69 HB2 -0.29 -0.06 -0.04 -0.04 2.28 1.85 1pvhB1 PRO 69 HB3 -0.04 0.07 0.07 -0.04 2.02 2.08 1pvhB1 PRO 69 HG2 -0.06 -0.03 0.02 -0.04 2.03 1.92 1pvhB1 PRO 69 HG3 -0.01 0.02 0.04 -0.04 2.03 2.03 1pvhB1 PRO 69 HD2 -0.05 0.06 0.22 -0.04 3.68 3.86 1pvhB1 PRO 69 HD3 -0.03 0.22 0.14 -0.04 3.65 3.93 1pvhB1 PHE 70 H -0.10 0.25 0.11 -0.55 8.34 8.04 1pvhB1 PHE 70 HA -0.16 0.10 0.65 -0.75 4.62 4.46 1pvhB1 PHE 70 HB2 -0.00 0.13 -0.22 -0.04 3.15 3.02 1pvhB1 PHE 70 HB3 -0.03 -0.00 0.01 -0.04 3.06 3.00 1pvhB1 PHE 70 HD2 -0.01 0.01 -0.09 -0.04 7.28 7.15 1pvhB1 PHE 70 HE2 -0.04 0.04 -0.10 -0.04 7.38 7.24 1pvhB1 PHE 70 HZ -0.37 0.10 -0.08 -0.04 7.32 6.92 1pvhB1 HIS 71 H -0.55 0.23 0.00 -0.55 8.41 7.54 1pvhB1 HIS 71 HA -0.31 0.20 0.87 -0.75 4.63 4.64 1pvhB1 HIS 71 HB2 -0.24 -0.02 0.19 -0.04 3.26 3.15 1pvhB1 HIS 71 HB3 -0.19 -0.00 0.06 -0.04 3.20 3.03 1pvhB1 HIS 71 HD2 -0.07 0.01 -0.04 -0.04 6.97 6.82 1pvhB1 HIS 71 HE1 -0.03 0.04 -0.06 -0.04 7.75 7.66 1pvhB1 ALA 72 H -0.48 0.30 0.01 -0.55 8.40 7.67 1pvhB1 ALA 72 HA -0.65 0.09 0.32 -0.75 4.34 3.35 1pvhB1 ALA 72 HB3 -0.03 0.03 0.07 -0.04 1.41 1.45 1pvhB1 ASN 73 H -0.18 -0.09 -0.80 -0.55 8.53 6.91 1pvhB1 ASN 73 HA -0.09 0.19 0.62 -0.75 4.76 4.72 1pvhB1 ASN 73 HB2 -0.08 0.00 0.08 -0.04 2.88 2.84 1pvhB1 ASN 73 HB3 -0.07 0.01 0.02 -0.04 2.79 2.70 1pvhB1 ASN 73 HD21 -0.03 0.01 0.01 -0.04 7.03 6.98 1pvhB1 ASN 73 HD22 -0.06 0.04 -0.02 -0.04 7.74 7.65 1pvhB1 GLY 74 H -0.18 0.59 -0.15 -0.55 8.43 8.15 1pvhB1 GLY 74 HA2 -0.08 0.04 0.45 -0.51 4.01 3.91 1pvhB1 GLY 74 HA3 -0.08 -0.03 0.33 -0.51 4.01 3.73 1pvhB1 THR 75 H -0.05 0.02 0.15 -0.55 8.28 7.86 1pvhB1 THR 75 HA -0.03 0.22 0.51 -0.75 4.39 4.34 1pvhB1 THR 75 HB -0.06 -0.04 0.18 -0.04 4.32 4.35 1pvhB1 THR 75 HG23 -0.05 0.05 0.09 -0.04 1.22 1.27 1pvhB1 GLU 76 H 0.02 0.18 0.17 -0.55 8.60 8.43 1pvhB1 GLU 76 HA 0.15 0.19 0.43 -0.75 4.29 4.31 1pvhB1 GLU 76 HB2 0.15 0.09 0.14 -0.04 2.09 2.43 1pvhB1 GLU 76 HB3 0.17 -0.05 0.18 -0.04 1.99 2.25 1pvhB1 GLU 76 HG2 0.41 -0.00 -0.22 -0.04 2.34 2.49 1pvhB1 GLU 76 HG3 0.27 -0.01 -0.03 -0.04 2.34 2.53 1pvhB1 LYS 77 H -0.28 0.12 -0.04 -0.55 8.42 7.66 1pvhB1 LYS 77 HA -0.36 0.08 0.35 -0.75 4.32 3.63 1pvhB1 LYS 77 HB2 -1.89 0.06 0.09 -0.04 1.87 0.09 1pvhB1 LYS 77 HB3 -0.49 -0.06 0.09 -0.04 1.79 1.29 1pvhB1 LYS 77 HG2 -0.24 -0.00 -0.30 -0.04 1.46 0.88 1pvhB1 LYS 77 HG3 -0.38 0.01 0.02 -0.04 1.46 1.06 1pvhB1 LYS 77 HD2 -0.37 0.06 0.03 -0.04 1.69 1.37 1pvhB1 LYS 77 HD3 -0.27 -0.04 0.00 -0.04 1.68 1.34 1pvhB1 LYS 77 HE2 -0.07 0.03 0.00 -0.04 2.99 2.90 1pvhB1 LYS 77 HE3 -0.06 0.08 0.01 -0.04 2.99 2.98 1pvhB1 ALA 78 H -0.10 0.01 -0.35 -0.55 8.40 7.41 1pvhB1 ALA 78 HA -0.02 0.10 0.40 -0.75 4.34 4.07 1pvhB1 ALA 78 HB3 -0.03 0.01 0.08 -0.04 1.41 1.44 1pvhB1 LYS 79 H 0.09 0.54 -0.25 -0.55 8.42 8.24 1pvhB1 LYS 79 HA 0.26 0.03 0.52 -0.75 4.32 4.38 1pvhB1 LYS 79 HB2 0.35 0.04 0.09 -0.04 1.87 2.32 1pvhB1 LYS 79 HB3 0.32 -0.02 -0.01 -0.04 1.79 2.03 1pvhB1 LYS 79 HG2 -0.07 -0.16 -0.11 -0.04 1.46 1.08 1pvhB1 LYS 79 HG3 0.00 0.42 -0.23 -0.04 1.46 1.61 1pvhB1 LYS 79 HD2 -0.18 -0.13 -0.05 -0.04 1.69 1.28 1pvhB1 LYS 79 HD3 -0.18 0.10 -0.16 -0.04 1.68 1.40 1pvhB1 LYS 79 HE2 -0.53 -0.16 -0.02 -0.04 2.99 2.24 1pvhB1 LYS 79 HE3 -0.28 0.35 0.14 -0.04 2.99 3.15 1pvhB1 LEU 80 H 0.23 0.60 -0.04 -0.55 8.37 8.62 1pvhB1 LEU 80 HA 0.17 0.03 0.42 -0.75 4.35 4.21 1pvhB1 LEU 80 HB2 0.13 0.11 0.12 -0.04 1.64 1.97 1pvhB1 LEU 80 HB3 0.11 -0.02 0.02 -0.04 1.64 1.71 1pvhB1 LEU 80 HG 0.26 0.12 0.04 -0.04 1.64 2.01 1pvhB1 LEU 80 HD13 0.22 -0.03 -0.10 -0.04 0.93 0.98 1pvhB1 LEU 80 HD23 -0.16 -0.01 -0.00 -0.04 0.89 0.67 1pvhB1 VAL 81 H 0.09 0.42 -0.28 -0.55 8.24 7.92 1pvhB1 VAL 81 HA 0.04 0.04 0.46 -0.75 4.13 3.92 1pvhB1 VAL 81 HB 0.02 0.09 0.11 -0.04 2.12 2.30 1pvhB1 VAL 81 HG13 -0.03 -0.01 0.00 -0.04 0.97 0.89 1pvhB1 VAL 81 HG23 -0.04 0.10 0.05 -0.04 0.95 1.03 1pvhB1 GLU 82 H 0.16 0.32 -0.28 -0.55 8.60 8.25 1pvhB1 GLU 82 HA 0.09 0.09 0.59 -0.75 4.29 4.30 1pvhB1 GLU 82 HB2 0.36 0.02 0.21 -0.04 2.09 2.64 1pvhB1 GLU 82 HB3 0.21 0.23 0.16 -0.04 1.99 2.55 1pvhB1 GLU 82 HG2 0.06 -0.01 0.02 -0.04 2.34 2.37 1pvhB1 GLU 82 HG3 0.10 0.33 0.17 -0.04 2.34 2.89 1pvhB1 LEU 83 H 0.23 0.71 -0.04 -0.55 8.37 8.71 1pvhB1 LEU 83 HA 0.02 0.02 0.35 -0.75 4.35 3.99 1pvhB1 LEU 83 HB2 0.23 0.05 0.06 -0.04 1.64 1.95 1pvhB1 LEU 83 HB3 0.11 0.05 0.16 -0.04 1.64 1.93 1pvhB1 LEU 83 HG -0.03 -0.03 -0.23 -0.04 1.64 1.30 1pvhB1 LEU 83 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.86 1pvhB1 LEU 83 HD23 -0.29 -0.01 -0.06 -0.04 0.89 0.49 1pvhB1 TYR 84 H 0.19 0.47 -0.39 -0.55 8.29 8.02 1pvhB1 TYR 84 HA -0.03 -0.02 0.39 -0.75 4.56 4.15 1pvhB1 TYR 84 HB2 -0.00 0.09 0.10 -0.04 3.06 3.20 1pvhB1 TYR 84 HB3 -0.01 0.13 0.14 -0.04 2.98 3.20 1pvhB1 TYR 84 HD2 -0.02 0.03 -0.24 -0.04 7.15 6.88 1pvhB1 TYR 84 HE2 -0.02 0.02 -0.08 -0.04 6.85 6.74 1pvhB1 ARG 85 H 0.17 0.49 -0.11 -0.55 8.46 8.45 1pvhB1 ARG 85 HA 0.07 -0.00 0.41 -0.75 4.34 4.07 1pvhB1 ARG 85 HB2 0.01 0.11 0.13 -0.04 1.90 2.11 1pvhB1 ARG 85 HB3 0.00 -0.03 0.08 -0.04 1.80 1.81 1pvhB1 ARG 85 HG2 0.12 -0.01 0.08 -0.04 1.67 1.83 1pvhB1 ARG 85 HG3 0.07 0.24 0.18 -0.04 1.67 2.12 1pvhB1 ARG 85 HD2 0.01 -0.03 0.03 -0.04 3.22 3.19 1pvhB1 ARG 85 HD3 0.03 0.03 -0.02 -0.04 3.22 3.21 1pvhB1 ILE 86 H -0.02 0.47 -0.44 -0.55 8.25 7.70 1pvhB1 ILE 86 HA -0.24 0.04 0.46 -0.75 4.18 3.69 1pvhB1 ILE 86 HB -0.03 0.09 0.13 -0.04 1.89 2.05 1pvhB1 ILE 86 HG12 -0.16 -0.01 -0.09 -0.04 1.49 1.19 1pvhB1 ILE 86 HG13 -0.08 0.06 -0.08 -0.04 1.21 1.06 1pvhB1 ILE 86 HG23 0.05 -0.03 -0.22 -0.04 0.93 0.68 1pvhB1 ILE 86 HD13 0.05 -0.02 -0.29 -0.04 0.88 0.58 1pvhB1 VAL 87 H -0.09 0.69 0.02 -0.55 8.24 8.30 1pvhB1 VAL 87 HA -0.08 -0.01 0.43 -0.75 4.13 3.72 1pvhB1 VAL 87 HB -0.24 0.10 0.16 -0.04 2.12 2.10 1pvhB1 VAL 87 HG13 -0.15 -0.03 -0.07 -0.04 0.97 0.68 1pvhB1 VAL 87 HG23 -0.07 0.06 0.03 -0.04 0.95 0.93 1pvhB1 VAL 88 H -0.25 0.61 -0.16 -0.55 8.24 7.90 1pvhB1 VAL 88 HA -0.26 -0.03 0.36 -0.75 4.13 3.44 1pvhB1 VAL 88 HB -0.20 0.19 0.15 -0.04 2.12 2.22 1pvhB1 VAL 88 HG13 -0.46 -0.04 -0.05 -0.04 0.97 0.37 1pvhB1 VAL 88 HG23 -0.39 0.12 0.03 -0.04 0.95 0.66 1pvhB1 TYR 89 H -0.07 0.60 -0.14 -0.55 8.29 8.14 1pvhB1 TYR 89 HA -0.19 -0.08 0.49 -0.75 4.56 4.03 1pvhB1 TYR 89 HB2 -0.25 0.20 0.18 -0.04 3.06 3.15 1pvhB1 TYR 89 HB3 -0.36 0.10 0.22 -0.04 2.98 2.89 1pvhB1 TYR 89 HD2 -0.14 0.07 -0.31 -0.04 7.15 6.73 1pvhB1 TYR 89 HE2 0.11 0.04 -0.14 -0.04 6.85 6.83 1pvhB1 LEU 90 H -0.01 0.84 -0.04 -0.55 8.37 8.62 1pvhB1 LEU 90 HA 0.04 -0.02 0.46 -0.75 4.35 4.07 1pvhB1 LEU 90 HB2 -0.06 0.09 0.19 -0.04 1.64 1.82 1pvhB1 LEU 90 HB3 -0.15 -0.07 -0.03 -0.04 1.64 1.35 1pvhB1 LEU 90 HG 0.18 0.13 0.01 -0.04 1.64 1.92 1pvhB1 LEU 90 HD13 0.13 -0.02 -0.09 -0.04 0.93 0.91 1pvhB1 LEU 90 HD23 0.21 -0.02 -0.03 -0.04 0.89 1.01 1pvhB1 GLY 91 H -0.13 1.02 -0.01 -0.55 8.43 8.76 1pvhB1 GLY 91 HA2 -0.12 -0.03 0.37 -0.51 4.01 3.72 1pvhB1 GLY 91 HA3 -0.13 0.07 0.34 -0.51 4.01 3.77 1pvhB1 THR 92 H -0.19 0.70 -0.09 -0.55 8.28 8.15 1pvhB1 THR 92 HA -0.07 0.03 0.61 -0.75 4.39 4.21 1pvhB1 THR 92 HB -0.03 -0.05 0.12 -0.04 4.32 4.32 1pvhB1 THR 92 HG23 0.05 -0.01 0.05 -0.04 1.22 1.26 1pvhB1 SER 93 H -0.24 0.69 -0.01 -0.55 8.46 8.35 1pvhB1 SER 93 HA -0.15 -0.05 0.48 -0.75 4.49 4.01 1pvhB1 SER 93 HB2 -0.12 0.14 0.26 -0.04 3.95 4.19 1pvhB1 SER 93 HB3 -0.07 -0.07 0.06 -0.04 3.93 3.82 1pvhB1 LEU 94 H -0.12 0.74 -0.25 -0.55 8.37 8.19 1pvhB1 LEU 94 HA -0.09 -0.03 0.39 -0.75 4.35 3.87 1pvhB1 LEU 94 HB2 -0.12 0.31 0.13 -0.04 1.64 1.91 1pvhB1 LEU 94 HB3 -0.09 0.01 -0.01 -0.04 1.64 1.51 1pvhB1 LEU 94 HG -0.09 -0.02 0.03 -0.04 1.64 1.52 1pvhB1 LEU 94 HD13 -0.14 -0.02 -0.02 -0.04 0.93 0.71 1pvhB1 LEU 94 HD23 -0.19 -0.01 -0.13 -0.04 0.89 0.52 1pvhB1 GLY 95 H -0.07 0.39 -0.24 -0.55 8.43 7.96 1pvhB1 GLY 95 HA2 -0.03 0.03 0.46 -0.51 4.01 3.96 1pvhB1 GLY 95 HA3 -0.04 0.06 0.34 -0.51 4.01 3.86 1pvhB1 ASN 96 H -0.05 0.47 -0.06 -0.55 8.53 8.35 1pvhB1 ASN 96 HA -0.02 0.01 0.46 -0.75 4.76 4.46 1pvhB1 ASN 96 HB2 -0.04 0.15 0.21 -0.04 2.88 3.16 1pvhB1 ASN 96 HB3 -0.02 -0.01 0.01 -0.04 2.79 2.73 1pvhB1 ASN 96 HD21 -0.03 -0.01 0.08 -0.04 7.03 7.03 1pvhB1 ASN 96 HD22 -0.06 0.04 0.06 -0.04 7.74 7.75 1pvhB1 ILE 97 H -0.04 0.62 -0.05 -0.55 8.25 8.23 1pvhB1 ILE 97 HA 0.00 -0.01 0.32 -0.75 4.18 3.74 1pvhB1 ILE 97 HB -0.05 0.10 0.12 -0.04 1.89 2.01 1pvhB1 ILE 97 HG12 -0.07 0.59 0.16 -0.04 1.49 2.14 1pvhB1 ILE 97 HG13 -0.12 -0.05 -0.02 -0.04 1.21 0.98 1pvhB1 ILE 97 HG23 -0.07 -0.02 -0.10 -0.04 0.93 0.69 1pvhB1 ILE 97 HD13 -0.08 -0.04 0.02 -0.04 0.88 0.74 1pvhB1 THR 98 H -0.01 0.56 -0.25 -0.55 8.28 8.03 1pvhB1 THR 98 HA 0.07 -0.01 0.35 -0.75 4.39 4.05 1pvhB1 THR 98 HB -0.01 0.08 0.09 -0.04 4.32 4.44 1pvhB1 THR 98 HG23 0.02 -0.03 -0.04 -0.04 1.22 1.13 1pvhB1 ARG 99 H -0.01 0.56 -0.19 -0.55 8.46 8.27 1pvhB1 ARG 99 HA -0.03 -0.01 0.38 -0.75 4.34 3.92 1pvhB1 ARG 99 HB2 -0.01 0.22 0.26 -0.04 1.90 2.33 1pvhB1 ARG 99 HB3 -0.01 -0.02 0.05 -0.04 1.80 1.78 1pvhB1 ARG 99 HG2 -0.01 -0.04 -0.00 -0.04 1.67 1.57 1pvhB1 ARG 99 HG3 -0.02 -0.02 0.05 -0.04 1.67 1.63 1pvhB1 ARG 99 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 1pvhB1 ARG 99 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.10 1pvhB1 ASP 100 H 0.01 0.66 -0.10 -0.55 8.40 8.43 1pvhB1 ASP 100 HA 0.01 0.00 0.42 -0.75 4.63 4.32 1pvhB1 ASP 100 HB2 0.04 0.13 0.12 -0.04 2.71 2.95 1pvhB1 ASP 100 HB3 0.03 -0.09 0.00 -0.04 2.70 2.60 1pvhB1 GLN 101 H 0.06 0.76 -0.01 -0.55 8.47 8.74 1pvhB1 GLN 101 HA 0.06 -0.07 0.37 -0.75 4.36 3.97 1pvhB1 GLN 101 HB2 0.15 0.07 0.07 -0.04 2.15 2.41 1pvhB1 GLN 101 HB3 0.16 -0.04 -0.03 -0.04 2.02 2.07 1pvhB1 GLN 101 HG2 0.19 0.16 0.05 -0.04 2.40 2.76 1pvhB1 GLN 101 HG3 0.29 -0.05 -0.08 -0.04 2.39 2.51 1pvhB1 GLN 101 HE21 -0.11 0.01 -0.04 -0.04 6.97 6.79 1pvhB1 GLN 101 HE22 0.15 -0.01 -0.07 -0.04 7.69 7.72 1pvhB1 LYS 102 H -0.00 0.53 -0.43 -0.55 8.42 7.96 1pvhB1 LYS 102 HA -0.24 0.05 0.38 -0.75 4.32 3.76 1pvhB1 LYS 102 HB2 -0.11 0.18 0.10 -0.04 1.87 2.01 1pvhB1 LYS 102 HB3 -0.18 -0.07 0.02 -0.04 1.79 1.52 1pvhB1 LYS 102 HG2 -0.86 -0.06 -0.04 -0.04 1.46 0.45 1pvhB1 LYS 102 HG3 -0.20 0.09 -0.02 -0.04 1.46 1.29 1pvhB1 LYS 102 HD2 -0.28 -0.06 -0.02 -0.04 1.69 1.28 1pvhB1 LYS 102 HD3 -0.17 -0.02 -0.01 -0.04 1.68 1.43 1pvhB1 LYS 102 HE2 -0.28 0.05 0.06 -0.04 2.99 2.77 1pvhB1 LYS 102 HE3 -0.57 -0.00 0.01 -0.04 2.99 2.39 1pvhB1 ILE 103 H 0.00 0.33 -0.36 -0.55 8.25 7.67 1pvhB1 ILE 103 HA -0.01 0.09 0.71 -0.75 4.18 4.22 1pvhB1 ILE 103 HB 0.01 0.09 0.27 -0.04 1.89 2.22 1pvhB1 ILE 103 HG12 -0.01 -0.04 -0.01 -0.04 1.49 1.39 1pvhB1 ILE 103 HG13 -0.02 0.17 0.03 -0.04 1.21 1.35 1pvhB1 ILE 103 HG23 0.01 -0.03 -0.08 -0.04 0.93 0.78 1pvhB1 ILE 103 HD13 -0.00 -0.04 -0.00 -0.04 0.88 0.79 1pvhB1 LEU 104 H 0.02 0.65 0.21 -0.55 8.37 8.71 1pvhB1 LEU 104 HA 0.01 0.00 0.43 -0.75 4.35 4.04 1pvhB1 LEU 104 HB2 -0.01 0.02 0.02 -0.04 1.64 1.62 1pvhB1 LEU 104 HB3 0.00 -0.04 0.09 -0.04 1.64 1.64 1pvhB1 LEU 104 HG 0.02 0.34 -0.02 -0.04 1.64 1.93 1pvhB1 LEU 104 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 1pvhB1 LEU 104 HD23 0.02 -0.05 0.04 -0.04 0.89 0.87 1pvhB1 ASN 105 H 0.04 0.37 -0.20 -0.55 8.53 8.19 1pvhB1 ASN 105 HA -0.01 0.20 0.97 -0.75 4.76 5.17 1pvhB1 ASN 105 HB2 -0.05 0.04 0.20 -0.04 2.88 3.03 1pvhB1 ASN 105 HB3 -0.08 -0.12 0.20 -0.04 2.79 2.75 1pvhB1 ASN 105 HD21 -0.20 -0.00 -0.08 -0.04 7.03 6.71 1pvhB1 ASN 105 HD22 -0.13 -0.04 -0.02 -0.04 7.74 7.50 1pvhB1 PRO 106 HA 0.15 0.12 0.35 -0.51 4.44 4.55 1pvhB1 PRO 106 HB2 0.03 -0.08 0.03 -0.04 2.28 2.22 1pvhB1 PRO 106 HB3 0.02 0.20 0.15 -0.04 2.02 2.35 1pvhB1 PRO 106 HG2 0.02 -0.09 -0.00 -0.04 2.03 1.91 1pvhB1 PRO 106 HG3 0.01 0.03 0.04 -0.04 2.03 2.08 1pvhB1 PRO 106 HD2 0.01 0.18 -0.08 -0.04 3.68 3.75 1pvhB1 PRO 106 HD3 0.02 0.58 -0.37 -0.04 3.65 3.84 1pvhB1 SER 107 H 0.02 0.08 -0.60 -0.55 8.46 7.42 1pvhB1 SER 107 HA 0.02 0.12 0.65 -0.75 4.49 4.53 1pvhB1 SER 107 HB2 -0.02 -0.04 0.04 -0.04 3.95 3.89 1pvhB1 SER 107 HB3 -0.00 0.00 0.04 -0.04 3.93 3.94 1pvhB1 ALA 108 H -0.09 0.61 -0.06 -0.55 8.40 8.31 1pvhB1 ALA 108 HA -0.15 0.03 0.50 -0.75 4.34 3.97 1pvhB1 ALA 108 HB3 -0.27 0.04 0.19 -0.04 1.41 1.33 1pvhB1 LEU 109 H -0.08 0.72 0.10 -0.55 8.37 8.56 1pvhB1 LEU 109 HA 0.07 0.09 0.29 -0.75 4.35 4.05 1pvhB1 LEU 109 HB2 -0.02 -0.07 0.17 -0.04 1.64 1.68 1pvhB1 LEU 109 HB3 0.02 -0.03 0.02 -0.04 1.64 1.61 1pvhB1 LEU 109 HG 0.01 0.22 0.13 -0.04 1.64 1.96 1pvhB1 LEU 109 HD13 0.01 -0.02 0.06 -0.04 0.93 0.94 1pvhB1 LEU 109 HD23 0.11 0.00 0.01 -0.04 0.89 0.97 1pvhB1 SER 110 H -0.08 0.15 -0.06 -0.55 8.46 7.92 1pvhB1 SER 110 HA -0.03 0.04 0.37 -0.75 4.49 4.11 1pvhB1 SER 110 HB2 -0.05 0.03 -0.01 -0.04 3.95 3.89 1pvhB1 SER 110 HB3 -0.04 0.02 0.09 -0.04 3.93 3.96 1pvhB1 LEU 111 H -0.17 0.10 -0.38 -0.55 8.37 7.37 1pvhB1 LEU 111 HA -0.06 -0.00 0.29 -0.75 4.35 3.82 1pvhB1 LEU 111 HB2 -0.15 -0.01 0.01 -0.04 1.64 1.45 1pvhB1 LEU 111 HB3 -0.32 0.23 0.12 -0.04 1.64 1.63 1pvhB1 LEU 111 HG -0.01 -0.00 -0.26 -0.04 1.64 1.32 1pvhB1 LEU 111 HD13 0.08 -0.03 -0.11 -0.04 0.93 0.82 1pvhB1 LEU 111 HD23 -0.15 0.03 -0.02 -0.04 0.89 0.70 1pvhB1 HIS 112 H -0.44 0.55 -0.07 -0.55 8.41 7.90 1pvhB1 HIS 112 HA 0.00 0.00 0.36 -0.75 4.63 4.23 1pvhB1 HIS 112 HB2 -0.01 0.04 0.12 -0.04 3.26 3.37 1pvhB1 HIS 112 HB3 -0.01 -0.05 0.01 -0.04 3.20 3.10 1pvhB1 HIS 112 HD2 -0.00 -0.09 -0.15 -0.04 6.97 6.68 1pvhB1 HIS 112 HE1 -0.02 0.04 -0.21 -0.04 7.75 7.52 1pvhB1 SER 113 H 0.06 0.56 -0.12 -0.55 8.46 8.42 1pvhB1 SER 113 HA 0.04 -0.03 0.39 -0.75 4.49 4.13 1pvhB1 SER 113 HB2 0.03 -0.00 0.10 -0.04 3.95 4.03 1pvhB1 SER 113 HB3 0.01 0.20 0.20 -0.04 3.93 4.29 1pvhB1 LYS 114 H 0.00 0.63 -0.01 -0.55 8.42 8.49 1pvhB1 LYS 114 HA 0.01 -0.03 0.43 -0.75 4.32 3.97 1pvhB1 LYS 114 HB2 -0.00 0.15 0.10 -0.04 1.87 2.08 1pvhB1 LYS 114 HB3 0.02 0.00 -0.05 -0.04 1.79 1.71 1pvhB1 LYS 114 HG2 0.01 -0.00 -0.06 -0.04 1.46 1.37 1pvhB1 LYS 114 HG3 0.02 -0.03 0.04 -0.04 1.46 1.45 1pvhB1 LYS 114 HD2 -0.00 0.06 0.00 -0.04 1.69 1.70 1pvhB1 LYS 114 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1pvhB1 LYS 114 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 1pvhB1 LYS 114 HE3 0.01 -0.03 -0.14 -0.04 2.99 2.79 1pvhB1 LEU 115 H 0.03 0.55 -0.35 -0.55 8.37 8.05 1pvhB1 LEU 115 HA 0.00 0.01 0.49 -0.75 4.35 4.10 1pvhB1 LEU 115 HB2 0.06 0.28 0.26 -0.04 1.64 2.19 1pvhB1 LEU 115 HB3 0.02 -0.05 -0.02 -0.04 1.64 1.55 1pvhB1 LEU 115 HG 0.02 -0.04 -0.02 -0.04 1.64 1.56 1pvhB1 LEU 115 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.84 1pvhB1 LEU 115 HD23 0.11 0.04 -0.16 -0.04 0.89 0.84 1pvhB1 ASN 116 H 0.02 0.58 0.04 -0.55 8.53 8.63 1pvhB1 ASN 116 HA -0.01 0.03 0.44 -0.75 4.76 4.46 1pvhB1 ASN 116 HB2 0.01 0.12 0.15 -0.04 2.88 3.13 1pvhB1 ASN 116 HB3 -0.00 -0.07 0.01 -0.04 2.79 2.69 1pvhB1 ASN 116 HD21 0.02 -0.03 -0.09 -0.04 7.03 6.88 1pvhB1 ASN 116 HD22 0.02 -0.03 -0.06 -0.04 7.74 7.64 1pvhB1 ALA 117 H 0.01 0.64 -0.03 -0.55 8.40 8.47 1pvhB1 ALA 117 HA -0.00 -0.01 0.39 -0.75 4.34 3.96 1pvhB1 ALA 117 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 1pvhB1 THR 118 H -0.00 0.44 -0.45 -0.55 8.28 7.71 1pvhB1 THR 118 HA 0.01 0.01 0.46 -0.75 4.39 4.12 1pvhB1 THR 118 HB -0.03 0.16 0.15 -0.04 4.32 4.56 1pvhB1 THR 118 HG23 -0.07 -0.03 -0.07 -0.04 1.22 1.01 1pvhB1 ALA 119 H -0.03 0.48 -0.12 -0.55 8.40 8.18 1pvhB1 ALA 119 HA -0.07 0.00 0.45 -0.75 4.34 3.97 1pvhB1 ALA 119 HB3 -0.04 0.03 0.12 -0.04 1.41 1.48 1pvhB1 ASP 120 H -0.02 0.73 -0.09 -0.55 8.40 8.47 1pvhB1 ASP 120 HA -0.02 -0.01 0.40 -0.75 4.63 4.24 1pvhB1 ASP 120 HB2 -0.01 0.14 0.15 -0.04 2.71 2.95 1pvhB1 ASP 120 HB3 -0.01 -0.06 -0.00 -0.04 2.70 2.58 1pvhB1 ILE 121 H -0.01 0.55 -0.09 -0.55 8.25 8.15 1pvhB1 ILE 121 HA -0.01 -0.03 0.35 -0.75 4.18 3.74 1pvhB1 ILE 121 HB 0.00 0.11 0.12 -0.04 1.89 2.08 1pvhB1 ILE 121 HG12 -0.00 -0.09 0.04 -0.04 1.49 1.40 1pvhB1 ILE 121 HG13 0.00 0.40 0.18 -0.04 1.21 1.75 1pvhB1 ILE 121 HG23 0.01 -0.03 -0.08 -0.04 0.93 0.79 1pvhB1 ILE 121 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.76 1pvhB1 LEU 122 H -0.04 0.57 -0.33 -0.55 8.37 8.03 1pvhB1 LEU 122 HA -0.05 -0.02 0.42 -0.75 4.35 3.95 1pvhB1 LEU 122 HB2 -0.08 0.21 0.20 -0.04 1.64 1.93 1pvhB1 LEU 122 HB3 -0.09 -0.07 0.00 -0.04 1.64 1.43 1pvhB1 LEU 122 HG -0.07 0.12 0.05 -0.04 1.64 1.70 1pvhB1 LEU 122 HD13 -0.18 -0.02 -0.12 -0.04 0.93 0.58 1pvhB1 LEU 122 HD23 -0.05 -0.03 0.02 -0.04 0.89 0.79 1pvhB1 ARG 123 H -0.05 0.56 -0.08 -0.55 8.46 8.34 1pvhB1 ARG 123 HA -0.07 0.00 0.44 -0.75 4.34 3.96 1pvhB1 ARG 123 HB2 -0.03 0.14 0.15 -0.04 1.90 2.11 1pvhB1 ARG 123 HB3 -0.04 -0.08 0.01 -0.04 1.80 1.66 1pvhB1 ARG 123 HG2 -0.05 -0.06 0.04 -0.04 1.67 1.56 1pvhB1 ARG 123 HG3 -0.05 0.29 0.09 -0.04 1.67 1.95 1pvhB1 ARG 123 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.14 1pvhB1 ARG 123 HD3 -0.03 -0.04 -0.01 -0.04 3.22 3.10 1pvhB1 GLY 124 H -0.03 0.54 -0.17 -0.55 8.43 8.22 1pvhB1 GLY 124 HA2 -0.02 -0.01 0.44 -0.51 4.01 3.91 1pvhB1 GLY 124 HA3 -0.02 0.08 0.31 -0.51 4.01 3.87 1pvhB1 LEU 125 H -0.04 0.43 -0.33 -0.55 8.37 7.88 1pvhB1 LEU 125 HA -0.04 -0.05 0.38 -0.75 4.35 3.89 1pvhB1 LEU 125 HB2 -0.04 0.07 0.09 -0.04 1.64 1.72 1pvhB1 LEU 125 HB3 -0.06 0.22 0.16 -0.04 1.64 1.92 1pvhB1 LEU 125 HG -0.07 -0.03 -0.13 -0.04 1.64 1.36 1pvhB1 LEU 125 HD13 -0.08 -0.03 0.03 -0.04 0.93 0.81 1pvhB1 LEU 125 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.77 1pvhB1 LEU 126 H -0.08 0.50 -0.15 -0.55 8.37 8.09 1pvhB1 LEU 126 HA -0.14 -0.01 0.40 -0.75 4.35 3.85 1pvhB1 LEU 126 HB2 -0.10 0.17 0.22 -0.04 1.64 1.88 1pvhB1 LEU 126 HB3 -0.09 -0.02 -0.06 -0.04 1.64 1.42 1pvhB1 LEU 126 HG -0.25 0.04 -0.03 -0.04 1.64 1.37 1pvhB1 LEU 126 HD13 -0.18 -0.01 -0.03 -0.04 0.93 0.67 1pvhB1 LEU 126 HD23 -0.82 -0.01 0.02 -0.04 0.89 0.04 1pvhB1 SER 127 H -0.03 0.53 -0.16 -0.55 8.46 8.27 1pvhB1 SER 127 HA 0.02 0.02 0.39 -0.75 4.49 4.17 1pvhB1 SER 127 HB2 -0.01 0.04 0.12 -0.04 3.95 4.06 1pvhB1 SER 127 HB3 -0.01 0.13 0.21 -0.04 3.93 4.22 1pvhB1 ASN 128 H -0.01 0.61 -0.04 -0.55 8.53 8.55 1pvhB1 ASN 128 HA 0.01 -0.05 0.41 -0.75 4.76 4.38 1pvhB1 ASN 128 HB2 -0.02 0.16 0.16 -0.04 2.88 3.14 1pvhB1 ASN 128 HB3 -0.01 -0.08 0.00 -0.04 2.79 2.65 1pvhB1 ASN 128 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.92 1pvhB1 ASN 128 HD22 -0.01 -0.01 -0.13 -0.04 7.74 7.55 1pvhB1 VAL 129 H 0.00 0.85 -0.05 -0.55 8.24 8.49 1pvhB1 VAL 129 HA 0.00 -0.07 0.37 -0.75 4.13 3.68 1pvhB1 VAL 129 HB 0.11 0.09 0.12 -0.04 2.12 2.40 1pvhB1 VAL 129 HG13 0.13 -0.02 -0.08 -0.04 0.97 0.95 1pvhB1 VAL 129 HG23 -0.06 0.05 0.01 -0.04 0.95 0.91 1pvhB1 LEU 130 H 0.12 0.80 -0.10 -0.55 8.37 8.65 1pvhB1 LEU 130 HA 0.07 -0.03 0.38 -0.75 4.35 4.01 1pvhB1 LEU 130 HB2 0.19 0.29 0.17 -0.04 1.64 2.26 1pvhB1 LEU 130 HB3 0.07 0.03 -0.01 -0.04 1.64 1.69 1pvhB1 LEU 130 HG 0.22 -0.03 0.01 -0.04 1.64 1.80 1pvhB1 LEU 130 HD13 0.08 0.00 -0.04 -0.04 0.93 0.94 1pvhB1 LEU 130 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.81 1pvhB1 CYS 131 H 0.03 0.52 -0.26 -0.55 8.50 8.25 1pvhB1 CYS 131 HA 0.01 0.05 0.49 -0.75 4.58 4.38 1pvhB1 CYS 131 HB2 0.02 0.17 0.24 -0.04 2.97 3.36 1pvhB1 CYS 131 HB3 0.01 -0.08 0.01 -0.04 2.97 2.87 1pvhB1 ARG 132 H 0.01 0.55 0.01 -0.55 8.46 8.48 1pvhB1 ARG 132 HA -0.06 0.03 0.50 -0.75 4.34 4.06 1pvhB1 ARG 132 HB2 -0.01 0.01 0.10 -0.04 1.90 1.95 1pvhB1 ARG 132 HB3 0.02 0.09 0.06 -0.04 1.80 1.93 1pvhB1 ARG 132 HG2 -0.00 -0.01 -0.03 -0.04 1.67 1.59 1pvhB1 ARG 132 HG3 -0.15 -0.02 -0.02 -0.04 1.67 1.44 1pvhB1 ARG 132 HD2 -0.04 -0.02 0.02 -0.04 3.22 3.14 1pvhB1 ARG 132 HD3 -0.04 -0.08 0.01 -0.04 3.22 3.06 1pvhB1 LEU 133 H 0.04 0.59 -0.13 -0.55 8.37 8.33 1pvhB1 LEU 133 HA 0.22 -0.04 0.34 -0.75 4.35 4.12 1pvhB1 LEU 133 HB2 0.04 0.35 0.16 -0.04 1.64 2.14 1pvhB1 LEU 133 HB3 -0.00 0.02 -0.08 -0.04 1.64 1.54 1pvhB1 LEU 133 HG 0.02 -0.01 -0.03 -0.04 1.64 1.57 1pvhB1 LEU 133 HD13 0.21 -0.01 -0.01 -0.04 0.93 1.08 1pvhB1 LEU 133 HD23 -0.02 0.00 -0.23 -0.04 0.89 0.60 1pvhB1 CYS 134 H 0.01 0.43 -0.32 -0.55 8.50 8.07 1pvhB1 CYS 134 HA 0.06 -0.08 0.65 -0.75 4.58 4.45 1pvhB1 CYS 134 HB2 0.02 0.04 0.17 -0.04 2.97 3.16 1pvhB1 CYS 134 HB3 0.04 0.02 -0.00 -0.04 2.97 3.00 1pvhB1 SER 135 H -0.00 0.63 0.10 -0.55 8.46 8.63 1pvhB1 SER 135 HA 0.07 0.05 0.43 -0.75 4.49 4.29 1pvhB1 SER 135 HB2 -0.05 -0.02 0.19 -0.04 3.95 4.03 1pvhB1 SER 135 HB3 -0.01 -0.05 0.07 -0.04 3.93 3.90 1pvhB1 LYS 136 H -0.21 0.68 -0.01 -0.55 8.42 8.32 1pvhB1 LYS 136 HA -0.32 0.15 0.78 -0.75 4.32 4.17 1pvhB1 LYS 136 HB2 -0.35 -0.09 0.10 -0.04 1.87 1.48 1pvhB1 LYS 136 HB3 -0.88 0.07 0.10 -0.04 1.79 1.04 1pvhB1 LYS 136 HG2 -0.78 -0.09 -0.03 -0.04 1.46 0.52 1pvhB1 LYS 136 HG3 -0.80 0.03 -0.10 -0.04 1.46 0.55 1pvhB1 LYS 136 HD2 -0.22 0.07 0.07 -0.04 1.69 1.57 1pvhB1 LYS 136 HD3 -0.20 -0.05 0.02 -0.04 1.68 1.41 1pvhB1 LYS 136 HE2 -0.11 0.02 0.02 -0.04 2.99 2.89 1pvhB1 LYS 136 HE3 -0.08 -0.00 0.02 -0.04 2.99 2.89 1pvhB1 TYR 137 H -0.27 0.22 -0.07 -0.55 8.29 7.61 1pvhB1 TYR 137 HA -0.24 0.23 0.94 -0.75 4.56 4.73 1pvhB1 TYR 137 HB2 -0.06 0.12 0.14 -0.04 3.06 3.22 1pvhB1 TYR 137 HB3 -0.06 -0.02 0.14 -0.04 2.98 2.99 1pvhB1 TYR 137 HD2 -0.05 0.08 -0.05 -0.04 7.15 7.09 1pvhB1 TYR 137 HE2 -0.00 0.01 -0.10 -0.04 6.85 6.71 1pvhB1 HIS 138 H -0.17 0.30 -0.25 -0.55 8.41 7.75 1pvhB1 HIS 138 HA 0.02 0.09 0.42 -0.75 4.63 4.41 1pvhB1 HIS 138 HB2 0.04 0.05 0.07 -0.04 3.26 3.38 1pvhB1 HIS 138 HB3 0.02 -0.06 0.15 -0.04 3.20 3.27 1pvhB1 HIS 138 HD2 0.02 -0.05 -0.09 -0.04 6.97 6.81 1pvhB1 HIS 138 HE1 -0.02 0.08 0.06 -0.04 7.75 7.82 1pvhB1 VAL 139 H 0.08 0.31 -0.13 -0.55 8.24 7.96 1pvhB1 VAL 139 HA 0.04 0.13 0.35 -0.75 4.13 3.89 1pvhB1 VAL 139 HB 0.04 0.05 -0.01 -0.04 2.12 2.16 1pvhB1 VAL 139 HG13 -0.03 -0.04 -0.32 -0.04 0.97 0.53 1pvhB1 VAL 139 HG23 -0.07 0.01 0.04 -0.04 0.95 0.88 1pvhB1 GLY 140 H 0.07 0.06 -0.37 -0.55 8.43 7.64 1pvhB1 GLY 140 HA2 0.07 -0.01 0.34 -0.51 4.01 3.89 1pvhB1 GLY 140 HA3 0.10 0.14 0.64 -0.51 4.01 4.38 1pvhB1 HIS 141 H -0.02 0.60 -0.48 -0.55 8.41 7.97 1pvhB1 HIS 141 HA -0.06 0.04 0.20 -0.75 4.63 4.06 1pvhB1 HIS 141 HB2 -0.02 -0.04 0.17 -0.04 3.26 3.33 1pvhB1 HIS 141 HB3 -0.01 0.31 -0.09 -0.04 3.20 3.36 1pvhB1 HIS 141 HD2 -0.00 0.00 -0.17 -0.04 6.97 6.75 1pvhB1 HIS 141 HE1 0.01 -0.06 -0.19 -0.04 7.75 7.46 1pvhB1 VAL 142 H -0.12 0.20 0.12 -0.55 8.24 7.89 1pvhB1 VAL 142 HA -0.37 0.21 1.01 -0.75 4.13 4.22 1pvhB1 VAL 142 HB -0.55 0.00 -0.05 -0.04 2.12 1.48 1pvhB1 VAL 142 HG13 -0.20 0.03 0.04 -0.04 0.97 0.81 1pvhB1 VAL 142 HG23 -0.61 0.00 -0.15 -0.04 0.95 0.15 1pvhB1 ASP 143 H -0.15 0.14 0.14 -0.55 8.40 7.98 1pvhB1 ASP 143 HA 0.08 0.04 0.58 -0.75 4.63 4.57 1pvhB1 ASP 143 HB2 -0.00 0.03 0.09 -0.04 2.71 2.78 1pvhB1 ASP 143 HB3 0.04 0.04 0.05 -0.04 2.70 2.79 1pvhB1 VAL 144 H 0.12 0.07 0.17 -0.55 8.24 8.05 1pvhB1 VAL 144 HA 0.12 0.10 0.39 -0.75 4.13 3.99 1pvhB1 VAL 144 HB 0.42 -0.04 0.03 -0.04 2.12 2.49 1pvhB1 VAL 144 HG13 0.18 0.01 0.07 -0.04 0.97 1.19 1pvhB1 VAL 144 HG23 0.14 -0.00 -0.11 -0.04 0.95 0.94 1pvhB1 THR 145 H 0.07 0.14 0.01 -0.55 8.28 7.95 1pvhB1 THR 145 HA 0.17 0.05 0.51 -0.75 4.39 4.36 1pvhB1 THR 145 HB 0.05 0.00 0.13 -0.04 4.32 4.47 1pvhB1 THR 145 HG23 0.09 0.01 -0.03 -0.04 1.22 1.25 1pvhB1 TYR 146 H 0.33 0.14 0.10 -0.55 8.29 8.30 1pvhB1 TYR 146 HA -0.07 0.24 0.96 -0.75 4.56 4.94 1pvhB1 TYR 146 HB2 -0.02 -0.01 -0.02 -0.04 3.06 2.97 1pvhB1 TYR 146 HB3 -0.08 0.05 0.03 -0.04 2.98 2.93 1pvhB1 TYR 146 HD2 -0.02 -0.06 -0.08 -0.04 7.15 6.95 1pvhB1 TYR 146 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.77 1pvhB1 GLY 147 H -0.24 0.13 0.17 -0.55 8.43 7.94 1pvhB1 GLY 147 HA2 -0.19 0.19 0.67 -0.51 4.01 4.17 1pvhB1 GLY 147 HA3 -0.52 0.03 0.34 -0.51 4.01 3.34 1pvhB1 PRO 148 HA 0.00 0.07 0.43 -0.51 4.44 4.44 1pvhB1 PRO 148 HB2 0.03 0.01 0.15 -0.04 2.28 2.43 1pvhB1 PRO 148 HB3 0.04 0.03 0.06 -0.04 2.02 2.10 1pvhB1 PRO 148 HG2 0.06 0.06 -0.01 -0.04 2.03 2.10 1pvhB1 PRO 148 HG3 0.08 0.04 0.06 -0.04 2.03 2.17 1pvhB1 PRO 148 HD2 0.10 0.07 0.19 -0.04 3.68 3.99 1pvhB1 PRO 148 HD3 0.11 0.31 0.24 -0.04 3.65 4.27 1pvhB1 ASP 149 H -0.03 0.34 -0.27 -0.55 8.40 7.89 1pvhB1 THR 150 H -0.00 -0.03 -0.12 -0.55 8.28 7.58 1pvhB1 SER 151 H 0.01 0.11 0.13 -0.55 8.46 8.17 1pvhB1 GLY 152 H 0.02 0.07 -0.54 -0.55 8.43 7.43 1pvhB1 GLY 152 HA2 0.03 -0.01 0.36 -0.51 4.01 3.87 1pvhB1 GLY 152 HA3 0.03 0.03 0.32 -0.51 4.01 3.88 1pvhB1 LYS 153 H 0.04 0.56 0.28 -0.55 8.42 8.75 1pvhB1 ASP 154 H 0.08 0.08 0.18 -0.55 8.40 8.19 1pvhB1 VAL 155 H 0.07 0.18 0.19 -0.55 8.24 8.13 1pvhB1 VAL 155 HA 0.06 0.11 0.37 -0.75 4.13 3.91 1pvhB1 VAL 155 HB 0.11 -0.05 0.12 -0.04 2.12 2.26 1pvhB1 VAL 155 HG13 0.08 0.03 -0.07 -0.04 0.97 0.96 1pvhB1 VAL 155 HG23 0.05 0.02 0.13 -0.04 0.95 1.11 1pvhB1 PHE 156 H 0.25 0.01 -0.39 -0.55 8.34 7.66 1pvhB1 PHE 156 HA 0.15 0.12 0.41 -0.75 4.62 4.55 1pvhB1 PHE 156 HB2 0.07 0.02 0.07 -0.04 3.15 3.26 1pvhB1 PHE 156 HB3 0.06 -0.05 0.04 -0.04 3.06 3.07 1pvhB1 PHE 156 HD2 0.10 0.00 -0.08 -0.04 7.28 7.26 1pvhB1 PHE 156 HE2 -0.12 0.03 -0.03 -0.04 7.38 7.22 1pvhB1 PHE 156 HZ -0.21 0.03 -0.04 -0.04 7.32 7.07 1pvhB1 GLN 157 H 0.17 0.23 -0.08 -0.55 8.47 8.25 1pvhB1 GLN 157 HA 0.01 0.06 0.46 -0.75 4.36 4.13 1pvhB1 GLN 157 HB2 0.10 -0.12 0.19 -0.04 2.15 2.28 1pvhB1 GLN 157 HB3 0.06 0.16 0.04 -0.04 2.02 2.24 1pvhB1 GLN 157 HG2 0.15 -0.03 0.05 -0.04 2.40 2.54 1pvhB1 GLN 157 HG3 0.10 -0.04 0.08 -0.04 2.39 2.49 1pvhB1 GLN 157 HE21 0.05 -0.01 0.04 -0.04 6.97 7.01 1pvhB1 GLN 157 HE22 0.06 0.12 0.07 -0.04 7.69 7.89 1pvhB1 LYS 158 H 0.05 0.34 -0.39 -0.55 8.42 7.86 1pvhB1 LYS 158 HA 0.03 0.08 0.34 -0.75 4.32 4.01 1pvhB1 LYS 158 HB2 0.04 0.16 0.14 -0.04 1.87 2.17 1pvhB1 LYS 158 HB3 0.03 -0.04 -0.04 -0.04 1.79 1.71 1pvhB1 LYS 158 HG2 0.03 0.05 -0.07 -0.04 1.46 1.43 1pvhB1 LYS 158 HG3 0.04 0.09 -0.17 -0.04 1.46 1.38 1pvhB1 LYS 158 HD2 0.04 -0.07 -0.03 -0.04 1.69 1.59 1pvhB1 LYS 158 HD3 0.03 -0.05 -0.02 -0.04 1.68 1.60 1pvhB1 LYS 158 HE2 0.02 0.04 -0.06 -0.04 2.99 2.95 1pvhB1 LYS 158 HE3 0.03 0.12 -0.04 -0.04 2.99 3.06 1pvhB1 LYS 159 H 0.00 0.49 0.00 -0.55 8.42 8.36 1pvhB1 LYS 159 HA 0.03 -0.01 0.33 -0.75 4.32 3.92 1pvhB1 LYS 159 HB2 -0.02 0.10 0.14 -0.04 1.87 2.05 1pvhB1 LYS 159 HB3 -0.46 -0.00 0.02 -0.04 1.79 1.30 1pvhB1 LYS 159 HG2 -0.09 -0.06 0.05 -0.04 1.46 1.33 1pvhB1 LYS 159 HG3 0.01 0.23 0.09 -0.04 1.46 1.75 1pvhB1 LYS 159 HD2 0.15 -0.04 -0.02 -0.04 1.69 1.74 1pvhB1 LYS 159 HD3 -0.25 0.03 0.02 -0.04 1.68 1.44 1pvhB1 LYS 159 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.86 1pvhB1 LYS 159 HE3 0.05 -0.10 -0.03 -0.04 2.99 2.87 1pvhB1 LYS 160 H -0.11 0.44 -0.34 -0.55 8.42 7.86 1pvhB1 LYS 160 HA 0.25 0.13 0.57 -0.75 4.32 4.51 1pvhB1 LYS 160 HB2 -0.41 -0.00 0.12 -0.04 1.87 1.54 1pvhB1 LYS 160 HB3 -0.09 -0.00 0.17 -0.04 1.79 1.83 1pvhB1 LYS 160 HG2 0.04 -0.05 -0.15 -0.04 1.46 1.25 1pvhB1 LYS 160 HG3 0.03 0.15 0.15 -0.04 1.46 1.75 1pvhB1 LYS 160 HD2 0.04 0.09 0.07 -0.04 1.69 1.85 1pvhB1 LYS 160 HD3 0.01 -0.05 0.03 -0.04 1.68 1.63 1pvhB1 LYS 160 HE2 0.05 -0.02 0.02 -0.04 2.99 2.99 1pvhB1 LYS 160 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.96 1pvhB1 LEU 161 H 0.01 0.79 0.11 -0.55 8.37 8.74 1pvhB1 LEU 161 HA 0.05 -0.04 0.41 -0.75 4.35 4.02 1pvhB1 LEU 161 HB2 0.03 0.11 0.23 -0.04 1.64 1.97 1pvhB1 LEU 161 HB3 0.04 -0.09 0.06 -0.04 1.64 1.60 1pvhB1 LEU 161 HG 0.03 0.03 0.17 -0.04 1.64 1.83 1pvhB1 LEU 161 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.84 1pvhB1 LEU 161 HD23 0.06 -0.03 0.04 -0.04 0.89 0.91 1pvhB1 GLY 162 H 0.02 0.81 -0.19 -0.55 8.43 8.53 1pvhB1 GLY 162 HA2 -0.10 -0.04 0.38 -0.51 4.01 3.74 1pvhB1 GLY 162 HA3 -0.11 0.06 0.28 -0.51 4.01 3.73 1pvhB1 CYS 163 H 0.09 0.62 -0.04 -0.55 8.50 8.63 1pvhB1 CYS 163 HA -0.06 -0.09 0.37 -0.75 4.58 4.05 1pvhB1 CYS 163 HB2 0.29 0.20 0.24 -0.04 2.97 3.66 1pvhB1 CYS 163 HB3 0.28 0.32 0.21 -0.04 2.97 3.73 1pvhB1 GLN 164 H 0.08 0.63 -0.25 -0.55 8.47 8.38 1pvhB1 GLN 164 HA 0.12 0.12 0.49 -0.75 4.36 4.34 1pvhB1 GLN 164 HB2 0.06 0.06 0.14 -0.04 2.15 2.37 1pvhB1 GLN 164 HB3 0.05 -0.13 0.09 -0.04 2.02 2.00 1pvhB1 GLN 164 HG2 0.09 -0.15 -0.22 -0.04 2.40 2.07 1pvhB1 GLN 164 HG3 0.09 0.41 -0.00 -0.04 2.39 2.85 1pvhB1 GLN 164 HE21 0.04 -0.02 -0.08 -0.04 6.97 6.87 1pvhB1 GLN 164 HE22 0.05 -0.15 -0.21 -0.04 7.69 7.35 1pvhB1 LEU 165 H 0.03 0.62 -0.03 -0.55 8.37 8.45 1pvhB1 LEU 165 HA 0.08 -0.00 0.47 -0.75 4.35 4.14 1pvhB1 LEU 165 HB2 0.07 0.03 0.16 -0.04 1.64 1.87 1pvhB1 LEU 165 HB3 -0.02 0.21 0.28 -0.04 1.64 2.07 1pvhB1 LEU 165 HG 0.10 -0.07 -0.27 -0.04 1.64 1.36 1pvhB1 LEU 165 HD13 0.29 -0.01 0.01 -0.04 0.93 1.18 1pvhB1 LEU 165 HD23 -0.04 -0.00 -0.07 -0.04 0.89 0.74 1pvhB1 LEU 166 H 0.01 0.61 -0.00 -0.55 8.37 8.44 1pvhB1 LEU 166 HA 0.22 -0.03 0.36 -0.75 4.35 4.14 1pvhB1 LEU 166 HB2 0.16 0.14 0.07 -0.04 1.64 1.97 1pvhB1 LEU 166 HB3 0.33 -0.07 -0.01 -0.04 1.64 1.85 1pvhB1 LEU 166 HG -0.22 0.13 0.02 -0.04 1.64 1.53 1pvhB1 LEU 166 HD13 -0.35 -0.00 -0.09 -0.04 0.93 0.44 1pvhB1 LEU 166 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.80 1pvhB1 GLY 167 H 0.20 0.38 -0.55 -0.55 8.43 7.91 1pvhB1 GLY 167 HA2 -0.35 -0.04 0.40 -0.51 4.01 3.51 1pvhB1 GLY 167 HA3 0.01 0.26 0.11 -0.51 4.01 3.88 1pvhB1 LYS 168 H -0.02 0.75 -0.09 -0.55 8.42 8.50 1pvhB1 LYS 168 HA -0.18 -0.04 0.40 -0.75 4.32 3.75 1pvhB1 LYS 168 HB2 -0.20 -0.04 -0.00 -0.04 1.87 1.58 1pvhB1 LYS 168 HB3 -0.19 0.15 0.18 -0.04 1.79 1.90 1pvhB1 LYS 168 HG2 -1.22 -0.00 -0.15 -0.04 1.46 0.05 1pvhB1 LYS 168 HG3 -0.97 -0.04 -0.31 -0.04 1.46 0.09 1pvhB1 LYS 168 HD2 -0.32 -0.08 0.02 -0.04 1.69 1.27 1pvhB1 LYS 168 HD3 -0.33 0.02 -0.36 -0.04 1.68 0.97 1pvhB1 LYS 168 HE2 -0.65 0.03 -0.13 -0.04 2.99 2.21 1pvhB1 LYS 168 HE3 -0.77 -0.03 -0.09 -0.04 2.99 2.07 1pvhB1 TYR 169 H 0.09 0.81 -0.10 -0.55 8.29 8.54 1pvhB1 TYR 169 HA -0.02 -0.03 0.37 -0.75 4.56 4.13 1pvhB1 TYR 169 HB2 0.05 -0.00 0.02 -0.04 3.06 3.08 1pvhB1 TYR 169 HB3 0.01 0.11 0.17 -0.04 2.98 3.23 1pvhB1 TYR 169 HD2 0.04 0.00 -0.00 -0.04 7.15 7.15 1pvhB1 TYR 169 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.77 1pvhB1 LYS 170 H -0.10 0.72 -0.12 -0.55 8.42 8.37 1pvhB1 LYS 170 HA -0.43 -0.07 0.37 -0.75 4.32 3.45 1pvhB1 LYS 170 HB2 -0.20 0.05 0.09 -0.04 1.87 1.77 1pvhB1 LYS 170 HB3 -0.29 0.21 0.14 -0.04 1.79 1.81 1pvhB1 LYS 170 HG2 -0.20 0.01 -0.18 -0.04 1.46 1.05 1pvhB1 LYS 170 HG3 -0.18 -0.12 -0.02 -0.04 1.46 1.10 1pvhB1 LYS 170 HD2 -0.17 -0.06 -0.01 -0.04 1.69 1.41 1pvhB1 LYS 170 HD3 -0.22 -0.02 -0.03 -0.04 1.68 1.36 1pvhB1 LYS 170 HE2 -0.72 0.14 0.05 -0.04 2.99 2.41 1pvhB1 LYS 170 HE3 -0.37 -0.02 -0.02 -0.04 2.99 2.55 1pvhB1 GLN 171 H -0.17 0.42 -0.29 -0.55 8.47 7.88 1pvhB1 GLN 171 HA -0.12 0.04 0.52 -0.75 4.36 4.04 1pvhB1 GLN 171 HB2 -0.13 0.02 0.11 -0.04 2.15 2.10 1pvhB1 GLN 171 HB3 -0.14 0.12 0.18 -0.04 2.02 2.14 1pvhB1 GLN 171 HG2 -0.07 -0.07 -0.11 -0.04 2.40 2.11 1pvhB1 GLN 171 HG3 -0.08 -0.03 0.02 -0.04 2.39 2.26 1pvhB1 GLN 171 HE21 -0.08 0.02 0.03 -0.04 6.97 6.90 1pvhB1 GLN 171 HE22 -0.08 -0.02 0.04 -0.04 7.69 7.59 1pvhB1 ILE 172 H -0.13 0.74 0.07 -0.55 8.25 8.39 1pvhB1 ILE 172 HA -0.04 0.01 0.44 -0.75 4.18 3.84 1pvhB1 ILE 172 HB -0.15 0.17 0.11 -0.04 1.89 1.98 1pvhB1 ILE 172 HG12 0.03 -0.01 0.01 -0.04 1.49 1.47 1pvhB1 ILE 172 HG13 0.24 0.07 -0.07 -0.04 1.21 1.41 1pvhB1 ILE 172 HG23 0.14 0.00 -0.11 -0.04 0.93 0.92 1pvhB1 ILE 172 HD13 0.01 -0.04 -0.04 -0.04 0.88 0.76 1pvhB1 ILE 173 H -0.14 0.70 -0.15 -0.55 8.25 8.12 1pvhB1 ILE 173 HA -0.03 -0.01 0.32 -0.75 4.18 3.70 1pvhB1 ILE 173 HB -0.33 0.11 0.08 -0.04 1.89 1.71 1pvhB1 ILE 173 HG12 -0.10 -0.04 -0.18 -0.04 1.49 1.13 1pvhB1 ILE 173 HG13 -0.07 -0.02 -0.11 -0.04 1.21 0.97 1pvhB1 ILE 173 HG23 -0.33 0.03 -0.01 -0.04 0.93 0.58 1pvhB1 ILE 173 HD13 0.08 -0.01 0.05 -0.04 0.88 0.95 1pvhB1 ALA 174 H -0.11 0.38 -0.33 -0.55 8.40 7.79 1pvhB1 ALA 174 HA -0.05 -0.00 0.41 -0.75 4.34 3.94 1pvhB1 ALA 174 HB3 -0.06 0.05 0.11 -0.04 1.41 1.46 1pvhB1 VAL 175 H -0.04 0.36 -0.24 -0.55 8.24 7.78 1pvhB1 VAL 175 HA 0.02 0.03 0.42 -0.75 4.13 3.85 1pvhB1 VAL 175 HB 0.02 0.14 0.12 -0.04 2.12 2.36 1pvhB1 VAL 175 HG13 0.18 -0.03 -0.06 -0.04 0.97 1.01 1pvhB1 VAL 175 HG23 0.00 0.09 0.07 -0.04 0.95 1.07 1pvhB1 LEU 176 H -0.08 0.55 -0.16 -0.55 8.37 8.14 1pvhB1 LEU 176 HA -0.25 0.01 0.44 -0.75 4.35 3.79 1pvhB1 LEU 176 HB2 -0.06 0.13 0.14 -0.04 1.64 1.81 1pvhB1 LEU 176 HB3 -0.04 -0.09 -0.04 -0.04 1.64 1.42 1pvhB1 LEU 176 HG -0.26 0.19 -0.04 -0.04 1.64 1.50 1pvhB1 LEU 176 HD13 -0.05 -0.03 -0.13 -0.04 0.93 0.68 1pvhB1 LEU 176 HD23 -1.12 -0.02 -0.09 -0.04 0.89 -0.38 1pvhB1 ALA 177 H -0.01 0.73 -0.02 -0.55 8.40 8.55 1pvhB1 ALA 177 HA 0.08 -0.07 0.32 -0.75 4.34 3.91 1pvhB1 ALA 177 HB3 0.01 0.02 0.02 -0.04 1.41 1.41 1pvhB1 GLN 178 H 0.02 0.33 -0.55 -0.55 8.47 7.73 1pvhB1 GLN 178 HA 0.05 0.24 1.10 -0.75 4.36 4.99 1pvhB1 GLN 178 HB2 0.02 -0.04 0.22 -0.04 2.15 2.30 1pvhB1 GLN 178 HB3 0.02 -0.02 0.01 -0.04 2.02 1.98 1pvhB1 GLN 178 HG2 0.01 -0.09 0.02 -0.04 2.40 2.29 1pvhB1 GLN 178 HG3 0.01 0.08 0.00 -0.04 2.39 2.44 1pvhB1 GLN 178 HE21 0.01 -0.05 0.00 -0.04 6.97 6.89 1pvhB1 GLN 178 HE22 0.00 -0.08 0.01 -0.04 7.69 7.58 1pvhB1 ALA 179 H 0.03 0.40 -0.20 -0.55 8.40 8.08 1pvhB1 ALA 179 HA -0.04 0.17 0.88 -0.75 4.34 4.59 1pvhB1 ALA 179 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 1pvhB1 PHE 180 H 0.12 0.20 -0.13 -0.55 8.34 7.97 1pvhB1 PHE 180 HA 0.07 0.23 0.71 -0.75 4.62 4.88 1pvhB1 PHE 180 HB2 0.03 0.07 0.01 -0.04 3.15 3.23 1pvhB1 PHE 180 HB3 0.05 -0.05 0.03 -0.04 3.06 3.04 1pvhB1 PHE 180 HD2 0.04 0.07 -0.05 -0.04 7.28 7.30 1pvhB1 PHE 180 HE2 0.00 -0.03 -0.09 -0.04 7.38 7.21 1pvhB1 PHE 180 HZ 0.13 0.03 -0.29 -0.04 7.32 7.15