============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 51 0.840 43.390 50.584 70.032 -99.200 -91.000 PHE 67 1.000 43.317 28.369 56.515 -99.200 -91.000 PHE 82 1.000 50.169 20.892 68.005 -99.200 -91.000 TRP 89 1.040 56.929 25.642 66.765 -99.200 -91.000 TRP6 89 1.020 55.502 23.796 66.436 -99.200 -91.000 PHE 96 1.000 41.362 29.485 66.316 -99.200 -91.000 TYR 104 0.840 45.051 20.650 69.332 -99.200 -91.000 PHE 109 1.000 50.007 34.135 56.460 -99.200 -91.000 PHE 110 1.000 55.097 27.607 56.854 -99.200 -91.000 PHE 115 1.000 53.549 23.237 54.684 -99.200 -91.000 HIS 117 0.900 64.147 23.132 57.875 -99.200 -91.000 PHE 118 1.000 55.837 24.436 60.987 -99.200 -91.000 HIS 126 0.900 55.336 18.531 70.008 -99.200 -91.000 HIS 127 0.900 55.843 15.034 73.297 -99.200 -91.000 PHE 136 1.000 50.118 24.010 51.324 -99.200 -91.000 HIS 143 0.900 42.666 37.913 57.277 -99.200 -91.000 HIS 151 0.900 26.559 40.345 68.393 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p5vH1 THR 5 HA -0.00 -0.05 0.21 -0.75 4.39 3.79 2p5vH1 THR 5 HB -0.00 0.00 0.04 -0.04 4.32 4.32 2p5vH1 THR 5 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.10 2p5vH1 LEU 6 H -0.01 0.18 0.09 -0.55 8.37 8.08 2p5vH1 LEU 6 HA -0.01 0.11 0.90 -0.75 4.35 4.60 2p5vH1 LEU 6 HB2 -0.03 0.03 0.11 -0.04 1.64 1.71 2p5vH1 LEU 6 HB3 -0.03 -0.01 -0.09 -0.04 1.64 1.47 2p5vH1 LEU 6 HG -0.01 -0.03 -0.07 -0.04 1.64 1.49 2p5vH1 LEU 6 HD13 -0.01 0.02 -0.23 -0.04 0.93 0.67 2p5vH1 LEU 6 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.70 2p5vH1 ASP 7 H -0.01 0.10 0.18 -0.55 8.40 8.12 2p5vH1 ASP 7 HA -0.02 0.32 0.87 -0.75 4.63 5.05 2p5vH1 ASP 7 HB2 -0.01 -0.04 0.20 -0.04 2.71 2.82 2p5vH1 ASP 7 HB3 -0.01 0.13 0.05 -0.04 2.70 2.83 2p5vH1 LYS 8 H -0.01 0.22 0.16 -0.55 8.42 8.23 2p5vH1 LYS 8 HA -0.02 0.09 0.28 -0.75 4.32 3.92 2p5vH1 LYS 8 HB2 -0.01 -0.01 0.13 -0.04 1.87 1.94 2p5vH1 LYS 8 HB3 -0.01 0.06 0.03 -0.04 1.79 1.83 2p5vH1 LYS 8 HG2 -0.01 0.04 0.05 -0.04 1.46 1.50 2p5vH1 LYS 8 HG3 -0.01 0.01 0.08 -0.04 1.46 1.50 2p5vH1 LYS 8 HD2 -0.01 0.02 0.06 -0.04 1.69 1.73 2p5vH1 LYS 8 HD3 -0.01 0.04 0.05 -0.04 1.68 1.73 2p5vH1 LYS 8 HE2 -0.01 0.04 0.12 -0.04 2.99 3.10 2p5vH1 LYS 8 HE3 -0.01 -0.12 0.15 -0.04 2.99 2.98 2p5vH1 THR 9 H -0.01 0.06 -0.23 -0.55 8.28 7.55 2p5vH1 THR 9 HA -0.00 0.16 0.46 -0.75 4.39 4.26 2p5vH1 THR 9 HB -0.00 -0.05 0.02 -0.04 4.32 4.25 2p5vH1 THR 9 HG23 -0.00 0.05 -0.06 -0.04 1.22 1.17 2p5vH1 ASP 10 H -0.01 0.07 -0.13 -0.55 8.40 7.79 2p5vH1 ASP 10 HA -0.00 0.06 0.48 -0.75 4.63 4.42 2p5vH1 ASP 10 HB2 -0.01 0.08 0.16 -0.04 2.71 2.89 2p5vH1 ASP 10 HB3 -0.01 0.06 0.00 -0.04 2.70 2.71 2p5vH1 ILE 11 H -0.02 0.46 -0.26 -0.55 8.25 7.88 2p5vH1 ILE 11 HA -0.03 0.04 0.32 -0.75 4.18 3.76 2p5vH1 ILE 11 HB -0.03 0.16 0.05 -0.04 1.89 2.03 2p5vH1 ILE 11 HG12 -0.04 0.16 -0.30 -0.04 1.49 1.27 2p5vH1 ILE 11 HG13 -0.06 -0.03 -0.22 -0.04 1.21 0.86 2p5vH1 ILE 11 HG23 -0.04 -0.02 -0.17 -0.04 0.93 0.67 2p5vH1 ILE 11 HD13 -0.07 0.01 -0.14 -0.04 0.88 0.63 2p5vH1 LYS 12 H -0.01 0.45 -0.17 -0.55 8.42 8.14 2p5vH1 LYS 12 HA -0.00 -0.01 0.37 -0.75 4.32 3.92 2p5vH1 LYS 12 HB2 -0.00 0.04 0.14 -0.04 1.87 2.01 2p5vH1 LYS 12 HB3 -0.00 0.11 0.15 -0.04 1.79 2.01 2p5vH1 LYS 12 HG2 -0.00 0.09 0.02 -0.04 1.46 1.53 2p5vH1 LYS 12 HG3 0.00 -0.06 -0.18 -0.04 1.46 1.18 2p5vH1 LYS 12 HD2 -0.00 -0.09 0.03 -0.04 1.69 1.59 2p5vH1 LYS 12 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.62 2p5vH1 LYS 12 HE2 0.00 0.20 0.04 -0.04 2.99 3.19 2p5vH1 LYS 12 HE3 0.00 -0.05 -0.04 -0.04 2.99 2.86 2p5vH1 ILE 13 H 0.00 0.49 -0.22 -0.55 8.25 7.98 2p5vH1 ILE 13 HA 0.01 0.00 0.35 -0.75 4.18 3.79 2p5vH1 ILE 13 HB 0.01 0.14 0.15 -0.04 1.89 2.14 2p5vH1 ILE 13 HG12 0.01 -0.05 -0.02 -0.04 1.49 1.38 2p5vH1 ILE 13 HG13 0.00 0.16 0.06 -0.04 1.21 1.39 2p5vH1 ILE 13 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.74 2p5vH1 ILE 13 HD13 0.01 -0.03 -0.08 -0.04 0.88 0.74 2p5vH1 LEU 14 H -0.00 0.49 -0.18 -0.55 8.37 8.14 2p5vH1 LEU 14 HA 0.01 0.02 0.31 -0.75 4.35 3.93 2p5vH1 LEU 14 HB2 -0.01 0.07 0.09 -0.04 1.64 1.75 2p5vH1 LEU 14 HB3 -0.01 -0.01 -0.04 -0.04 1.64 1.54 2p5vH1 LEU 14 HG -0.00 0.08 0.03 -0.04 1.64 1.70 2p5vH1 LEU 14 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.76 2p5vH1 LEU 14 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 2p5vH1 GLN 15 H -0.00 0.64 -0.07 -0.55 8.47 8.49 2p5vH1 GLN 15 HA 0.00 0.01 0.44 -0.75 4.36 4.06 2p5vH1 GLN 15 HB2 -0.00 0.12 0.15 -0.04 2.15 2.37 2p5vH1 GLN 15 HB3 0.00 -0.05 -0.03 -0.04 2.02 1.90 2p5vH1 GLN 15 HG2 -0.00 -0.06 0.01 -0.04 2.40 2.32 2p5vH1 GLN 15 HG3 -0.01 0.12 0.02 -0.04 2.39 2.48 2p5vH1 GLN 15 HE21 -0.01 -0.02 -0.07 -0.04 6.97 6.83 2p5vH1 GLN 15 HE22 -0.01 -0.11 -0.05 -0.04 7.69 7.49 2p5vH1 VAL 16 H 0.01 0.63 -0.23 -0.55 8.24 8.09 2p5vH1 VAL 16 HA 0.01 -0.01 0.39 -0.75 4.13 3.77 2p5vH1 VAL 16 HB 0.02 0.15 0.15 -0.04 2.12 2.39 2p5vH1 VAL 16 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.77 2p5vH1 VAL 16 HG23 0.01 0.01 -0.02 -0.04 0.95 0.90 2p5vH1 LEU 17 H 0.03 0.59 -0.05 -0.55 8.37 8.39 2p5vH1 LEU 17 HA 0.06 0.18 0.32 -0.75 4.35 4.16 2p5vH1 LEU 17 HB2 0.06 0.06 0.05 -0.04 1.64 1.78 2p5vH1 LEU 17 HB3 0.17 -0.04 0.00 -0.04 1.64 1.73 2p5vH1 LEU 17 HG 0.05 0.03 0.03 -0.04 1.64 1.71 2p5vH1 LEU 17 HD13 0.12 -0.02 -0.08 -0.04 0.93 0.90 2p5vH1 LEU 17 HD23 0.08 0.01 -0.03 -0.04 0.89 0.92 2p5vH1 GLN 18 H 0.02 0.55 -0.28 -0.55 8.47 8.21 2p5vH1 GLN 18 HA 0.00 0.03 0.45 -0.75 4.36 4.08 2p5vH1 GLN 18 HB2 0.00 0.15 0.15 -0.04 2.15 2.41 2p5vH1 GLN 18 HB3 -0.00 -0.15 0.00 -0.04 2.02 1.83 2p5vH1 GLN 18 HG2 -0.02 -0.03 0.04 -0.04 2.40 2.36 2p5vH1 GLN 18 HG3 -0.01 0.23 0.02 -0.04 2.39 2.60 2p5vH1 GLN 18 HE21 0.01 0.39 0.01 -0.04 6.97 7.33 2p5vH1 GLN 18 HE22 0.00 0.01 -0.04 -0.04 7.69 7.63 2p5vH1 GLU 19 H 0.01 0.33 -0.34 -0.55 8.60 8.06 2p5vH1 GLU 19 HA 0.00 0.04 0.57 -0.75 4.29 4.15 2p5vH1 GLU 19 HB2 0.01 0.13 0.12 -0.04 2.09 2.31 2p5vH1 GLU 19 HB3 0.01 -0.08 0.04 -0.04 1.99 1.92 2p5vH1 GLU 19 HG2 0.01 0.22 0.07 -0.04 2.34 2.59 2p5vH1 GLU 19 HG3 0.00 -0.05 0.02 -0.04 2.34 2.27 2p5vH1 ASN 20 H 0.03 0.51 -0.08 -0.55 8.53 8.45 2p5vH1 ASN 20 HA 0.02 0.09 0.76 -0.75 4.76 4.88 2p5vH1 ASN 20 HB2 0.01 0.05 -0.11 -0.04 2.88 2.78 2p5vH1 ASN 20 HB3 0.01 -0.01 0.18 -0.04 2.79 2.94 2p5vH1 ASN 20 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.95 2p5vH1 ASN 20 HD22 0.00 0.03 -0.01 -0.04 7.74 7.73 2p5vH1 GLY 21 H 0.05 0.21 0.03 -0.55 8.43 8.18 2p5vH1 GLY 21 HA2 0.17 0.17 0.48 -0.51 4.01 4.32 2p5vH1 GLY 21 HA3 0.17 0.02 0.35 -0.51 4.01 4.05 2p5vH1 ARG 22 H 0.01 -0.00 -0.41 -0.55 8.46 7.51 2p5vH1 ARG 22 HA -0.07 0.20 0.66 -0.75 4.34 4.38 2p5vH1 ARG 22 HB2 -0.01 -0.03 0.01 -0.04 1.90 1.83 2p5vH1 ARG 22 HB3 -0.02 -0.03 -0.03 -0.04 1.80 1.68 2p5vH1 ARG 22 HG2 -0.03 0.06 -0.10 -0.04 1.67 1.56 2p5vH1 ARG 22 HG3 -0.01 -0.00 -0.05 -0.04 1.67 1.57 2p5vH1 ARG 22 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 2p5vH1 ARG 22 HD3 -0.03 -0.00 0.02 -0.04 3.22 3.16 2p5vH1 LEU 23 H -0.00 0.32 -0.25 -0.55 8.37 7.89 2p5vH1 LEU 23 HA -0.01 -0.07 0.33 -0.75 4.35 3.85 2p5vH1 LEU 23 HB2 0.01 0.23 0.07 -0.04 1.64 1.90 2p5vH1 LEU 23 HB3 -0.00 -0.02 -0.14 -0.04 1.64 1.43 2p5vH1 LEU 23 HG 0.01 0.06 0.03 -0.04 1.64 1.70 2p5vH1 LEU 23 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.74 2p5vH1 LEU 23 HD23 -0.00 -0.03 -0.00 -0.04 0.89 0.81 2p5vH1 THR 24 H -0.02 0.04 0.20 -0.55 8.28 7.96 2p5vH1 THR 24 HA -0.03 0.22 0.59 -0.75 4.39 4.42 2p5vH1 THR 24 HB -0.02 0.16 0.17 -0.04 4.32 4.58 2p5vH1 THR 24 HG23 -0.01 -0.12 0.06 -0.04 1.22 1.11 2p5vH1 ASN 25 H -0.02 0.21 0.16 -0.55 8.53 8.33 2p5vH1 ASN 25 HA -0.01 0.14 0.33 -0.75 4.76 4.46 2p5vH1 ASN 25 HB2 -0.01 0.09 0.13 -0.04 2.88 3.04 2p5vH1 ASN 25 HB3 -0.01 -0.04 0.06 -0.04 2.79 2.76 2p5vH1 ASN 25 HD21 -0.00 0.37 0.11 -0.04 7.03 7.47 2p5vH1 ASN 25 HD22 -0.00 -0.06 -0.06 -0.04 7.74 7.58 2p5vH1 VAL 26 H -0.01 0.08 -0.16 -0.55 8.24 7.60 2p5vH1 VAL 26 HA -0.00 0.08 0.45 -0.75 4.13 3.90 2p5vH1 VAL 26 HB -0.01 -0.07 0.08 -0.04 2.12 2.08 2p5vH1 VAL 26 HG13 -0.00 0.03 -0.13 -0.04 0.97 0.83 2p5vH1 VAL 26 HG23 -0.01 0.01 0.05 -0.04 0.95 0.97 2p5vH1 GLU 27 H -0.01 0.05 -0.21 -0.55 8.60 7.89 2p5vH1 GLU 27 HA -0.00 0.05 0.36 -0.75 4.29 3.94 2p5vH1 GLU 27 HB2 -0.01 0.04 0.12 -0.04 2.09 2.20 2p5vH1 GLU 27 HB3 -0.00 0.05 -0.02 -0.04 1.99 1.98 2p5vH1 GLU 27 HG2 -0.00 0.04 0.03 -0.04 2.34 2.37 2p5vH1 GLU 27 HG3 -0.01 -0.08 0.06 -0.04 2.34 2.27 2p5vH1 LEU 28 H -0.00 0.69 -0.16 -0.55 8.37 8.35 2p5vH1 LEU 28 HA 0.00 0.03 0.39 -0.75 4.35 4.02 2p5vH1 LEU 28 HB2 0.00 0.07 -0.10 -0.04 1.64 1.57 2p5vH1 LEU 28 HB3 0.00 -0.01 0.04 -0.04 1.64 1.63 2p5vH1 LEU 28 HG 0.01 -0.03 -0.31 -0.04 1.64 1.27 2p5vH1 LEU 28 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 2p5vH1 LEU 28 HD23 0.02 0.00 -0.11 -0.04 0.89 0.76 2p5vH1 SER 29 H -0.00 0.77 -0.14 -0.55 8.46 8.54 2p5vH1 SER 29 HA 0.00 -0.06 0.30 -0.75 4.49 3.98 2p5vH1 SER 29 HB2 -0.00 0.09 0.13 -0.04 3.95 4.14 2p5vH1 SER 29 HB3 -0.00 0.17 -0.11 -0.04 3.93 3.94 2p5vH1 GLU 30 H -0.00 0.38 -0.23 -0.55 8.60 8.20 2p5vH1 GLU 30 HA -0.00 0.03 0.43 -0.75 4.29 3.99 2p5vH1 GLU 30 HB2 -0.00 0.12 0.18 -0.04 2.09 2.35 2p5vH1 GLU 30 HB3 -0.00 -0.02 -0.02 -0.04 1.99 1.91 2p5vH1 GLU 30 HG2 -0.00 -0.04 0.01 -0.04 2.34 2.27 2p5vH1 GLU 30 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.31 2p5vH1 ARG 31 H 0.00 0.45 -0.11 -0.55 8.46 8.25 2p5vH1 ARG 31 HA 0.00 0.03 0.34 -0.75 4.34 3.95 2p5vH1 ARG 31 HB2 0.00 0.05 0.12 -0.04 1.90 2.03 2p5vH1 ARG 31 HB3 0.00 -0.03 0.05 -0.04 1.80 1.77 2p5vH1 ARG 31 HG2 0.00 -0.05 0.00 -0.04 1.67 1.58 2p5vH1 ARG 31 HG3 0.00 0.25 0.06 -0.04 1.67 1.94 2p5vH1 ARG 31 HD2 0.00 0.00 -0.03 -0.04 3.22 3.15 2p5vH1 ARG 31 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 2p5vH1 VAL 32 H 0.00 0.50 -0.23 -0.55 8.24 7.97 2p5vH1 VAL 32 HA 0.00 0.13 0.70 -0.75 4.13 4.21 2p5vH1 VAL 32 HB 0.00 -0.06 0.08 -0.04 2.12 2.09 2p5vH1 VAL 32 HG13 0.01 -0.00 -0.19 -0.04 0.97 0.74 2p5vH1 VAL 32 HG23 0.00 0.04 -0.14 -0.04 0.95 0.82 2p5vH1 ALA 33 H 0.00 0.30 -0.50 -0.55 8.40 7.65 2p5vH1 ALA 33 HA -0.00 0.04 0.33 -0.75 4.34 3.96 2p5vH1 ALA 33 HB3 -0.00 0.01 0.02 -0.04 1.41 1.40 2p5vH1 LEU 34 H 0.00 0.72 0.08 -0.55 8.37 8.62 2p5vH1 LEU 34 HA -0.00 0.11 0.71 -0.75 4.35 4.41 2p5vH1 LEU 34 HB2 0.00 -0.03 -0.08 -0.04 1.64 1.49 2p5vH1 LEU 34 HB3 0.00 -0.03 -0.04 -0.04 1.64 1.53 2p5vH1 LEU 34 HG 0.00 0.21 -0.39 -0.04 1.64 1.42 2p5vH1 LEU 34 HD13 0.00 -0.03 -0.15 -0.04 0.93 0.71 2p5vH1 LEU 34 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 2p5vH1 SER 35 H -0.00 0.10 0.09 -0.55 8.46 8.10 2p5vH1 SER 35 HA -0.00 0.18 0.65 -0.75 4.49 4.57 2p5vH1 SER 35 HB2 -0.00 -0.05 0.09 -0.04 3.95 3.95 2p5vH1 SER 35 HB3 -0.00 0.00 0.11 -0.04 3.93 4.00 2p5vH1 PRO 36 HA -0.00 0.10 0.29 -0.51 4.44 4.32 2p5vH1 PRO 36 HB2 -0.00 0.01 0.08 -0.04 2.28 2.33 2p5vH1 PRO 36 HB3 -0.00 0.01 0.03 -0.04 2.02 2.01 2p5vH1 PRO 36 HG2 -0.00 0.06 0.09 -0.04 2.03 2.14 2p5vH1 PRO 36 HG3 -0.00 0.07 0.09 -0.04 2.03 2.16 2p5vH1 PRO 36 HD2 -0.00 0.09 0.19 -0.04 3.68 3.92 2p5vH1 PRO 36 HD3 -0.00 0.21 0.24 -0.04 3.65 4.06 2p5vH1 SER 37 H -0.00 0.13 -0.12 -0.55 8.46 7.93 2p5vH1 SER 37 HA -0.00 0.08 0.38 -0.75 4.49 4.19 2p5vH1 SER 37 HB2 -0.00 0.03 0.09 -0.04 3.95 4.02 2p5vH1 SER 37 HB3 0.00 0.04 -0.02 -0.04 3.93 3.91 2p5vH1 PRO 38 HA 0.00 0.08 0.58 -0.51 4.44 4.59 2p5vH1 PRO 38 HB2 0.00 0.08 -0.04 -0.04 2.28 2.27 2p5vH1 PRO 38 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 2p5vH1 PRO 38 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 2p5vH1 PRO 38 HG3 0.00 0.07 0.04 -0.04 2.03 2.10 2p5vH1 PRO 38 HD2 0.00 0.13 -0.27 -0.04 3.68 3.50 2p5vH1 PRO 38 HD3 0.00 0.06 0.06 -0.04 3.65 3.73 2p5vH1 CYS 39 H 0.00 0.43 -0.41 -0.55 8.50 7.97 2p5vH1 CYS 39 HA 0.00 0.08 0.55 -0.75 4.58 4.46 2p5vH1 CYS 39 HB2 0.00 0.05 -0.10 -0.04 2.97 2.88 2p5vH1 CYS 39 HB3 0.00 0.09 0.03 -0.04 2.97 3.05 2p5vH1 LEU 40 H 0.00 0.61 0.05 -0.55 8.37 8.49 2p5vH1 LEU 40 HA 0.01 0.02 0.44 -0.75 4.35 4.06 2p5vH1 LEU 40 HB2 -0.00 -0.02 0.13 -0.04 1.64 1.70 2p5vH1 LEU 40 HB3 0.00 0.09 0.19 -0.04 1.64 1.87 2p5vH1 LEU 40 HG 0.00 -0.02 0.04 -0.04 1.64 1.62 2p5vH1 LEU 40 HD13 -0.00 -0.02 -0.00 -0.04 0.93 0.86 2p5vH1 LEU 40 HD23 0.00 0.00 -0.24 -0.04 0.89 0.61 2p5vH1 ARG 41 H 0.00 0.39 -0.33 -0.55 8.46 7.97 2p5vH1 ARG 41 HA 0.01 0.05 0.46 -0.75 4.34 4.10 2p5vH1 ARG 41 HB2 0.00 0.10 0.11 -0.04 1.90 2.07 2p5vH1 ARG 41 HB3 0.00 0.05 0.08 -0.04 1.80 1.89 2p5vH1 ARG 41 HG2 0.00 0.01 -0.07 -0.04 1.67 1.57 2p5vH1 ARG 41 HG3 0.00 -0.02 0.05 -0.04 1.67 1.67 2p5vH1 ARG 41 HD2 0.00 0.00 -0.01 -0.04 3.22 3.17 2p5vH1 ARG 41 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 2p5vH1 ARG 42 H 0.01 0.44 -0.15 -0.55 8.46 8.20 2p5vH1 ARG 42 HA 0.01 0.03 0.48 -0.75 4.34 4.11 2p5vH1 ARG 42 HB2 0.01 0.13 0.19 -0.04 1.90 2.18 2p5vH1 ARG 42 HB3 0.01 -0.05 -0.02 -0.04 1.80 1.70 2p5vH1 ARG 42 HG2 0.00 -0.04 0.05 -0.04 1.67 1.64 2p5vH1 ARG 42 HG3 0.00 0.05 0.10 -0.04 1.67 1.79 2p5vH1 ARG 42 HD2 0.00 0.07 -0.04 -0.04 3.22 3.22 2p5vH1 ARG 42 HD3 0.00 -0.05 -0.07 -0.04 3.22 3.06 2p5vH1 LEU 43 H 0.01 0.50 -0.22 -0.55 8.37 8.12 2p5vH1 LEU 43 HA 0.03 0.01 0.36 -0.75 4.35 3.99 2p5vH1 LEU 43 HB2 0.03 0.01 0.05 -0.04 1.64 1.69 2p5vH1 LEU 43 HB3 0.03 0.08 0.08 -0.04 1.64 1.79 2p5vH1 LEU 43 HG 0.07 0.00 -0.20 -0.04 1.64 1.47 2p5vH1 LEU 43 HD13 0.09 -0.02 0.00 -0.04 0.93 0.97 2p5vH1 LEU 43 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.85 2p5vH1 LYS 44 H 0.02 0.40 -0.25 -0.55 8.42 8.04 2p5vH1 LYS 44 HA 0.03 0.04 0.49 -0.75 4.32 4.13 2p5vH1 LYS 44 HB2 0.01 0.10 0.16 -0.04 1.87 2.10 2p5vH1 LYS 44 HB3 0.01 -0.03 0.03 -0.04 1.79 1.76 2p5vH1 LYS 44 HG2 0.01 0.32 0.15 -0.04 1.46 1.90 2p5vH1 LYS 44 HG3 0.01 -0.06 0.02 -0.04 1.46 1.39 2p5vH1 LYS 44 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 2p5vH1 LYS 44 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 2p5vH1 LYS 44 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2p5vH1 LYS 44 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 2p5vH1 GLN 45 H 0.01 0.48 -0.11 -0.55 8.47 8.31 2p5vH1 GLN 45 HA 0.01 0.03 0.49 -0.75 4.36 4.13 2p5vH1 GLN 45 HB2 0.01 0.17 0.20 -0.04 2.15 2.49 2p5vH1 GLN 45 HB3 0.00 -0.00 -0.00 -0.04 2.02 1.98 2p5vH1 GLN 45 HG2 0.01 -0.04 0.05 -0.04 2.40 2.38 2p5vH1 GLN 45 HG3 0.01 0.11 0.09 -0.04 2.39 2.55 2p5vH1 GLN 45 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 2p5vH1 GLN 45 HE22 0.00 -0.01 0.00 -0.04 7.69 7.64 2p5vH1 LEU 46 H 0.01 0.44 -0.21 -0.55 8.37 8.06 2p5vH1 LEU 46 HA 0.00 0.05 0.45 -0.75 4.35 4.10 2p5vH1 LEU 46 HB2 0.02 0.13 0.12 -0.04 1.64 1.87 2p5vH1 LEU 46 HB3 0.00 -0.08 -0.01 -0.04 1.64 1.51 2p5vH1 LEU 46 HG 0.01 0.17 0.05 -0.04 1.64 1.83 2p5vH1 LEU 46 HD13 0.01 -0.04 -0.07 -0.04 0.93 0.79 2p5vH1 LEU 46 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 2p5vH1 GLU 47 H 0.02 0.50 -0.12 -0.55 8.60 8.46 2p5vH1 GLU 47 HA 0.00 0.06 0.51 -0.75 4.29 4.10 2p5vH1 GLU 47 HB2 0.04 0.08 0.19 -0.04 2.09 2.35 2p5vH1 GLU 47 HB3 0.05 -0.01 0.03 -0.04 1.99 2.02 2p5vH1 GLU 47 HG2 0.08 -0.06 0.00 -0.04 2.34 2.32 2p5vH1 GLU 47 HG3 0.08 0.33 0.10 -0.04 2.34 2.81 2p5vH1 ASP 48 H 0.01 0.47 -0.19 -0.55 8.40 8.14 2p5vH1 ASP 48 HA 0.01 0.08 0.50 -0.75 4.63 4.46 2p5vH1 ASP 48 HB2 0.01 0.05 0.11 -0.04 2.71 2.84 2p5vH1 ASP 48 HB3 0.01 -0.06 0.08 -0.04 2.70 2.68 2p5vH1 ALA 49 H 0.00 0.32 -0.27 -0.55 8.40 7.90 2p5vH1 ALA 49 HA 0.00 0.07 0.62 -0.75 4.34 4.28 2p5vH1 ALA 49 HB3 0.00 -0.01 0.13 -0.04 1.41 1.50 2p5vH1 GLY 50 H -0.00 0.28 -0.64 -0.55 8.43 7.53 2p5vH1 GLY 50 HA2 -0.01 0.09 0.21 -0.51 4.01 3.79 2p5vH1 GLY 50 HA3 -0.00 0.07 0.55 -0.51 4.01 4.12 2p5vH1 ILE 51 H -0.01 0.18 -0.27 -0.55 8.25 7.60 2p5vH1 ILE 51 HA -0.01 0.03 0.16 -0.75 4.18 3.60 2p5vH1 ILE 51 HB -0.01 0.05 0.11 -0.04 1.89 2.00 2p5vH1 ILE 51 HG12 -0.00 -0.03 -0.04 -0.04 1.49 1.38 2p5vH1 ILE 51 HG13 -0.00 0.07 -0.12 -0.04 1.21 1.11 2p5vH1 ILE 51 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.69 2p5vH1 ILE 51 HD13 -0.00 -0.02 -0.02 -0.04 0.88 0.80 2p5vH1 VAL 52 H -0.04 0.22 -0.14 -0.55 8.24 7.73 2p5vH1 VAL 52 HA -0.12 0.08 0.76 -0.75 4.13 4.10 2p5vH1 VAL 52 HB -0.08 -0.02 0.03 -0.04 2.12 2.01 2p5vH1 VAL 52 HG13 -0.51 -0.00 -0.16 -0.04 0.97 0.26 2p5vH1 VAL 52 HG23 -0.05 -0.01 -0.11 -0.04 0.95 0.74 2p5vH1 ARG 53 H -0.10 0.11 0.10 -0.55 8.46 8.02 2p5vH1 ARG 53 HA -0.05 0.23 0.84 -0.75 4.34 4.60 2p5vH1 ARG 53 HB2 -0.03 -0.05 0.08 -0.04 1.90 1.87 2p5vH1 ARG 53 HB3 -0.03 0.17 0.02 -0.04 1.80 1.91 2p5vH1 ARG 53 HG2 -0.05 0.02 0.10 -0.04 1.67 1.70 2p5vH1 ARG 53 HG3 -0.04 -0.02 -0.11 -0.04 1.67 1.45 2p5vH1 ARG 53 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2p5vH1 ARG 53 HD3 -0.01 0.03 0.02 -0.04 3.22 3.22 2p5vH1 GLN 54 H -0.18 0.15 0.09 -0.55 8.47 7.98 2p5vH1 GLN 54 HA -0.06 0.10 0.52 -0.75 4.36 4.16 2p5vH1 GLN 54 HB2 -0.04 0.06 -0.37 -0.04 2.15 1.77 2p5vH1 GLN 54 HB3 -0.05 -0.05 -0.13 -0.04 2.02 1.76 2p5vH1 GLN 54 HG2 0.02 0.13 0.02 -0.04 2.40 2.53 2p5vH1 GLN 54 HG3 0.00 0.02 0.09 -0.04 2.39 2.46 2p5vH1 GLN 54 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.85 2p5vH1 GLN 54 HE22 0.02 0.18 -0.06 -0.04 7.69 7.79 2p5vH1 TYR 55 H 0.10 0.20 0.14 -0.55 8.29 8.18 2p5vH1 TYR 55 HA -0.00 0.18 0.73 -0.75 4.56 4.71 2p5vH1 TYR 55 HB2 -0.00 -0.03 0.08 -0.04 3.06 3.07 2p5vH1 TYR 55 HB3 -0.00 0.00 -0.00 -0.04 2.98 2.94 2p5vH1 TYR 55 HD2 -0.00 -0.03 0.02 -0.04 7.15 7.10 2p5vH1 TYR 55 HE2 -0.00 -0.00 -0.04 -0.04 6.85 6.77 2p5vH1 ALA 56 H 0.10 0.26 0.08 -0.55 8.40 8.29 2p5vH1 ALA 56 HA 0.05 0.11 0.81 -0.75 4.34 4.55 2p5vH1 ALA 56 HB3 0.02 0.05 -0.16 -0.04 1.41 1.27 2p5vH1 ALA 57 H 0.02 0.15 0.11 -0.55 8.40 8.13 2p5vH1 ALA 57 HA 0.01 0.08 0.75 -0.75 4.34 4.42 2p5vH1 ALA 57 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 2p5vH1 LEU 58 H 0.00 0.19 0.11 -0.55 8.37 8.12 2p5vH1 LEU 58 HA -0.00 0.14 0.79 -0.75 4.35 4.53 2p5vH1 LEU 58 HB2 0.00 -0.02 0.12 -0.04 1.64 1.70 2p5vH1 LEU 58 HB3 0.01 0.05 0.01 -0.04 1.64 1.67 2p5vH1 LEU 58 HG 0.00 0.05 -0.09 -0.04 1.64 1.57 2p5vH1 LEU 58 HD13 -0.03 0.00 0.01 -0.04 0.93 0.87 2p5vH1 LEU 58 HD23 0.01 0.03 -0.19 -0.04 0.89 0.70 2p5vH1 LEU 59 H -0.03 0.18 0.08 -0.55 8.37 8.05 2p5vH1 LEU 59 HA -0.02 0.14 0.70 -0.75 4.35 4.41 2p5vH1 LEU 59 HB2 -0.08 0.02 -0.09 -0.04 1.64 1.45 2p5vH1 LEU 59 HB3 -0.05 -0.00 -0.02 -0.04 1.64 1.53 2p5vH1 LEU 59 HG -0.04 0.05 -0.12 -0.04 1.64 1.49 2p5vH1 LEU 59 HD13 -0.04 0.01 -0.07 -0.04 0.93 0.79 2p5vH1 LEU 59 HD23 -0.02 -0.00 -0.26 -0.04 0.89 0.57 2p5vH1 SER 60 H -0.03 0.14 0.11 -0.55 8.46 8.13 2p5vH1 SER 60 HA -0.02 0.23 0.74 -0.75 4.49 4.69 2p5vH1 SER 60 HB2 0.00 0.11 0.09 -0.04 3.95 4.11 2p5vH1 SER 60 HB3 -0.01 0.02 0.18 -0.04 3.93 4.08 2p5vH1 PRO 61 HA -0.18 0.10 0.34 -0.51 4.44 4.18 2p5vH1 PRO 61 HB2 0.05 0.02 0.03 -0.04 2.28 2.34 2p5vH1 PRO 61 HB3 -0.23 0.13 0.07 -0.04 2.02 1.96 2p5vH1 PRO 61 HG2 0.02 0.03 0.06 -0.04 2.03 2.11 2p5vH1 PRO 61 HG3 -0.44 0.09 0.05 -0.04 2.03 1.69 2p5vH1 PRO 61 HD2 -0.00 0.03 0.22 -0.04 3.68 3.88 2p5vH1 PRO 61 HD3 -0.06 0.41 0.32 -0.04 3.65 4.27 2p5vH1 GLU 62 H 0.01 0.15 -0.16 -0.55 8.60 8.06 2p5vH1 GLU 62 HA 0.03 0.06 0.26 -0.75 4.29 3.88 2p5vH1 GLU 62 HB2 0.02 -0.02 -0.02 -0.04 2.09 2.03 2p5vH1 GLU 62 HB3 0.02 0.04 0.00 -0.04 1.99 2.01 2p5vH1 GLU 62 HG2 0.03 0.05 0.01 -0.04 2.34 2.39 2p5vH1 GLU 62 HG3 0.05 0.05 -0.01 -0.04 2.34 2.39 2p5vH1 SER 63 H -0.01 0.09 -0.41 -0.55 8.46 7.58 2p5vH1 SER 63 HA -0.00 0.06 0.36 -0.75 4.49 4.16 2p5vH1 SER 63 HB2 -0.01 0.01 0.09 -0.04 3.95 3.99 2p5vH1 SER 63 HB3 -0.01 -0.08 0.09 -0.04 3.93 3.89 2p5vH1 VAL 64 H -0.03 0.31 -0.41 -0.55 8.24 7.56 2p5vH1 VAL 64 HA -0.02 0.20 0.85 -0.75 4.13 4.40 2p5vH1 VAL 64 HB -0.03 -0.01 0.12 -0.04 2.12 2.16 2p5vH1 VAL 64 HG13 -0.03 -0.02 -0.12 -0.04 0.97 0.76 2p5vH1 VAL 64 HG23 -0.08 0.03 -0.08 -0.04 0.95 0.79 2p5vH1 ASN 65 H 0.00 0.37 -0.39 -0.55 8.53 7.96 2p5vH1 ASN 65 HA 0.02 0.03 0.31 -0.75 4.76 4.36 2p5vH1 ASN 65 HB2 0.01 0.00 -0.14 -0.04 2.88 2.71 2p5vH1 ASN 65 HB3 0.01 0.13 0.04 -0.04 2.79 2.94 2p5vH1 ASN 65 HD21 0.02 -0.05 0.06 -0.04 7.03 7.02 2p5vH1 ASN 65 HD22 0.02 0.03 0.10 -0.04 7.74 7.84 2p5vH1 LEU 66 H 0.01 0.58 -0.21 -0.55 8.37 8.21 2p5vH1 LEU 66 HA 0.09 0.14 0.56 -0.75 4.35 4.39 2p5vH1 LEU 66 HB2 -0.05 -0.02 0.09 -0.04 1.64 1.61 2p5vH1 LEU 66 HB3 0.14 -0.06 0.01 -0.04 1.64 1.69 2p5vH1 LEU 66 HG -0.02 0.15 -0.40 -0.04 1.64 1.33 2p5vH1 LEU 66 HD13 -0.14 -0.01 -0.09 -0.04 0.93 0.64 2p5vH1 LEU 66 HD23 0.01 -0.01 -0.26 -0.04 0.89 0.60 2p5vH1 GLY 67 H 0.08 0.31 -0.08 -0.55 8.43 8.19 2p5vH1 GLY 67 HA2 0.09 0.01 0.30 -0.51 4.01 3.89 2p5vH1 GLY 67 HA3 0.06 0.04 0.29 -0.51 4.01 3.88 2p5vH1 LEU 68 H 0.16 0.50 -0.30 -0.55 8.37 8.18 2p5vH1 LEU 68 HA 0.07 0.17 0.89 -0.75 4.35 4.73 2p5vH1 LEU 68 HB2 0.06 -0.01 -0.28 -0.04 1.64 1.37 2p5vH1 LEU 68 HB3 0.21 -0.07 -0.10 -0.04 1.64 1.64 2p5vH1 LEU 68 HG 0.12 0.01 -0.31 -0.04 1.64 1.42 2p5vH1 LEU 68 HD13 -0.20 0.02 -0.04 -0.04 0.93 0.66 2p5vH1 LEU 68 HD23 -0.15 -0.06 -0.11 -0.04 0.89 0.52 2p5vH1 GLN 69 H 0.04 0.21 0.13 -0.55 8.47 8.31 2p5vH1 GLN 69 HA -0.49 0.33 1.11 -0.75 4.36 4.56 2p5vH1 GLN 69 HB2 -0.19 0.04 0.01 -0.04 2.15 1.97 2p5vH1 GLN 69 HB3 -0.11 -0.11 0.16 -0.04 2.02 1.92 2p5vH1 GLN 69 HG2 -0.56 -0.03 -0.18 -0.04 2.40 1.59 2p5vH1 GLN 69 HG3 -1.47 0.12 0.04 -0.04 2.39 1.05 2p5vH1 GLN 69 HE21 -0.11 0.00 -0.04 -0.04 6.97 6.78 2p5vH1 GLN 69 HE22 -0.49 0.01 -0.07 -0.04 7.69 7.10 2p5vH1 ALA 70 H -0.25 0.78 0.35 -0.55 8.40 8.73 2p5vH1 ALA 70 HA -0.33 0.25 1.08 -0.75 4.34 4.58 2p5vH1 ALA 70 HB3 -0.07 -0.02 -0.10 -0.04 1.41 1.17 2p5vH1 PHE 71 H -0.09 0.64 0.32 -0.55 8.34 8.65 2p5vH1 PHE 71 HA -0.04 0.33 1.05 -0.75 4.62 5.20 2p5vH1 PHE 71 HB2 -0.12 -0.07 0.16 -0.04 3.15 3.08 2p5vH1 PHE 71 HB3 -0.04 0.00 0.02 -0.04 3.06 3.00 2p5vH1 PHE 71 HD2 -0.04 0.00 -0.13 -0.04 7.28 7.07 2p5vH1 PHE 71 HE2 -0.02 -0.01 -0.08 -0.04 7.38 7.23 2p5vH1 PHE 71 HZ -0.02 0.01 -0.04 -0.04 7.32 7.22 2p5vH1 ILE 72 H 0.12 0.90 0.30 -0.55 8.25 9.02 2p5vH1 ILE 72 HA 0.09 0.15 0.90 -0.75 4.18 4.57 2p5vH1 ILE 72 HB 0.22 -0.04 0.04 -0.04 1.89 2.07 2p5vH1 ILE 72 HG12 0.28 -0.02 -0.29 -0.04 1.49 1.42 2p5vH1 ILE 72 HG13 0.16 0.01 -0.37 -0.04 1.21 0.97 2p5vH1 ILE 72 HG23 0.19 -0.00 -0.25 -0.04 0.93 0.82 2p5vH1 ILE 72 HD13 0.45 0.00 -0.19 -0.04 0.88 1.11 2p5vH1 ARG 73 H 0.08 0.81 0.38 -0.55 8.46 9.18 2p5vH1 ARG 73 HA 0.12 0.22 0.95 -0.75 4.34 4.87 2p5vH1 ARG 73 HB2 0.05 0.01 0.24 -0.04 1.90 2.15 2p5vH1 ARG 73 HB3 0.05 -0.05 0.03 -0.04 1.80 1.79 2p5vH1 ARG 73 HG2 0.07 0.00 -0.12 -0.04 1.67 1.59 2p5vH1 ARG 73 HG3 0.05 0.08 -0.02 -0.04 1.67 1.74 2p5vH1 ARG 73 HD2 0.02 0.00 -0.05 -0.04 3.22 3.15 2p5vH1 ARG 73 HD3 0.02 -0.05 -0.05 -0.04 3.22 3.10 2p5vH1 VAL 74 H 0.13 0.78 0.37 -0.55 8.24 8.98 2p5vH1 VAL 74 HA 0.01 0.23 1.01 -0.75 4.13 4.63 2p5vH1 VAL 74 HB 0.12 -0.01 0.11 -0.04 2.12 2.30 2p5vH1 VAL 74 HG13 -0.51 0.00 -0.25 -0.04 0.97 0.16 2p5vH1 VAL 74 HG23 0.15 0.00 -0.20 -0.04 0.95 0.86 2p5vH1 SER 75 H -0.02 0.62 0.26 -0.55 8.46 8.77 2p5vH1 SER 75 HA 0.01 0.04 0.97 -0.75 4.49 4.75 2p5vH1 SER 75 HB2 -0.02 -0.10 0.15 -0.04 3.95 3.94 2p5vH1 SER 75 HB3 -0.01 0.10 0.04 -0.04 3.93 4.02 2p5vH1 ILE 76 H 0.03 0.13 0.16 -0.55 8.25 8.01 2p5vH1 ILE 76 HA -0.16 0.18 0.64 -0.75 4.18 4.09 2p5vH1 ILE 76 HB 0.19 -0.03 0.05 -0.04 1.89 2.05 2p5vH1 ILE 76 HG12 0.11 -0.14 -0.08 -0.04 1.49 1.34 2p5vH1 ILE 76 HG13 -0.00 0.17 0.09 -0.04 1.21 1.42 2p5vH1 ILE 76 HG23 0.08 -0.00 -0.11 -0.04 0.93 0.86 2p5vH1 ILE 76 HD13 -0.32 0.05 -0.10 -0.04 0.88 0.47 2p5vH1 ARG 77 H -0.04 0.86 0.31 -0.55 8.46 9.03 2p5vH1 ARG 77 HA 0.00 0.07 0.63 -0.75 4.34 4.29 2p5vH1 ARG 77 HB2 0.02 0.01 0.12 -0.04 1.90 2.01 2p5vH1 ARG 77 HB3 0.04 -0.05 -0.17 -0.04 1.80 1.58 2p5vH1 ARG 77 HG2 0.01 -0.05 -0.03 -0.04 1.67 1.56 2p5vH1 ARG 77 HG3 0.01 0.05 -0.40 -0.04 1.67 1.28 2p5vH1 ARG 77 HD2 0.04 -0.00 -0.04 -0.04 3.22 3.17 2p5vH1 ARG 77 HD3 0.07 0.55 0.10 -0.04 3.22 3.91 2p5vH1 LYS 78 H 0.02 0.18 0.08 -0.55 8.42 8.15 2p5vH1 LYS 78 HA 0.03 0.08 0.41 -0.75 4.32 4.09 2p5vH1 LYS 78 HB2 0.02 -0.00 0.25 -0.04 1.87 2.09 2p5vH1 LYS 78 HB3 0.02 0.00 0.09 -0.04 1.79 1.86 2p5vH1 LYS 78 HG2 0.01 0.06 -0.01 -0.04 1.46 1.49 2p5vH1 LYS 78 HG3 0.01 -0.01 0.13 -0.04 1.46 1.55 2p5vH1 LYS 78 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 2p5vH1 LYS 78 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 2p5vH1 LYS 78 HE2 0.01 0.01 0.04 -0.04 2.99 3.01 2p5vH1 LYS 78 HE3 0.01 -0.02 0.09 -0.04 2.99 3.03 2p5vH1 ALA 79 H 0.04 0.44 0.23 -0.55 8.40 8.56 2p5vH1 ALA 79 HA 0.03 0.12 0.72 -0.75 4.34 4.46 2p5vH1 ALA 79 HB3 0.05 0.03 -0.15 -0.04 1.41 1.31 2p5vH1 LYS 80 H 0.03 0.18 0.14 -0.55 8.42 8.22 2p5vH1 LYS 80 HA 0.04 0.02 0.54 -0.75 4.32 4.16 2p5vH1 LYS 80 HB2 0.03 0.03 0.14 -0.04 1.87 2.03 2p5vH1 LYS 80 HB3 0.03 0.03 0.07 -0.04 1.79 1.88 2p5vH1 LYS 80 HG2 0.02 0.02 0.07 -0.04 1.46 1.54 2p5vH1 LYS 80 HG3 0.02 -0.02 0.11 -0.04 1.46 1.54 2p5vH1 LYS 80 HD2 0.01 0.01 0.05 -0.04 1.69 1.72 2p5vH1 LYS 80 HD3 0.02 0.01 0.03 -0.04 1.68 1.70 2p5vH1 LYS 80 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 2p5vH1 LYS 80 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 2p5vH1 ASP 81 H 0.05 0.14 0.25 -0.55 8.40 8.30 2p5vH1 ASP 81 HA 0.06 -0.08 0.40 -0.75 4.63 4.25 2p5vH1 ASP 81 HB2 0.07 0.27 -0.14 -0.04 2.71 2.87 2p5vH1 ASP 81 HB3 0.07 -0.02 0.10 -0.04 2.70 2.81 2p5vH1 ALA 82 H 0.09 0.44 -0.61 -0.55 8.40 7.77 2p5vH1 ALA 82 HA 0.14 0.06 0.54 -0.75 4.34 4.32 2p5vH1 ALA 82 HB3 0.07 0.05 0.12 -0.04 1.41 1.61 2p5vH1 ARG 83 H 0.09 0.15 -0.04 -0.55 8.46 8.10 2p5vH1 ARG 83 HA 0.10 0.12 0.47 -0.75 4.34 4.29 2p5vH1 ARG 83 HB2 0.10 -0.10 0.12 -0.04 1.90 1.98 2p5vH1 ARG 83 HB3 0.19 0.07 -0.02 -0.04 1.80 1.99 2p5vH1 ARG 83 HG2 0.28 0.03 0.03 -0.04 1.67 1.98 2p5vH1 ARG 83 HG3 0.12 0.02 0.09 -0.04 1.67 1.85 2p5vH1 ARG 83 HD2 0.09 -0.02 0.03 -0.04 3.22 3.28 2p5vH1 ARG 83 HD3 0.17 0.03 0.01 -0.04 3.22 3.39 2p5vH1 GLU 84 H 0.07 -0.02 -0.17 -0.55 8.60 7.93 2p5vH1 GLU 84 HA 0.02 0.09 0.34 -0.75 4.29 3.99 2p5vH1 GLU 84 HB2 0.04 0.09 0.07 -0.04 2.09 2.24 2p5vH1 GLU 84 HB3 0.02 0.06 0.07 -0.04 1.99 2.10 2p5vH1 GLU 84 HG2 0.05 -0.21 0.15 -0.04 2.34 2.29 2p5vH1 GLU 84 HG3 0.03 0.05 0.08 -0.04 2.34 2.47 2p5vH1 ASP 85 H 0.09 0.66 -0.14 -0.55 8.40 8.46 2p5vH1 ASP 85 HA 0.06 0.04 0.47 -0.75 4.63 4.44 2p5vH1 ASP 85 HB2 0.20 0.07 0.17 -0.04 2.71 3.11 2p5vH1 ASP 85 HB3 0.28 -0.04 0.00 -0.04 2.70 2.90 2p5vH1 PHE 86 H 0.07 0.65 -0.09 -0.55 8.34 8.42 2p5vH1 PHE 86 HA -0.74 0.00 0.44 -0.75 4.62 3.57 2p5vH1 PHE 86 HB2 -0.36 -0.02 0.06 -0.04 3.15 2.79 2p5vH1 PHE 86 HB3 -0.35 0.06 0.15 -0.04 3.06 2.88 2p5vH1 PHE 86 HD2 -0.80 0.00 -0.08 -0.04 7.28 6.36 2p5vH1 PHE 86 HE2 -0.22 0.00 -0.12 -0.04 7.38 7.01 2p5vH1 PHE 86 HZ 0.01 -0.01 -0.12 -0.04 7.32 7.15 2p5vH1 ALA 87 H -0.14 0.61 -0.19 -0.55 8.40 8.14 2p5vH1 ALA 87 HA -0.48 -0.01 0.31 -0.75 4.34 3.40 2p5vH1 ALA 87 HB3 -0.11 0.02 0.09 -0.04 1.41 1.37 2p5vH1 ALA 88 H -0.16 0.54 -0.09 -0.55 8.40 8.14 2p5vH1 ALA 88 HA -0.18 0.03 0.46 -0.75 4.34 3.90 2p5vH1 ALA 88 HB3 -0.08 0.00 0.09 -0.04 1.41 1.38 2p5vH1 SER 89 H -0.35 0.49 -0.20 -0.55 8.46 7.86 2p5vH1 SER 89 HA -0.42 0.05 0.54 -0.75 4.49 3.91 2p5vH1 SER 89 HB2 -0.75 0.08 0.14 -0.04 3.95 3.38 2p5vH1 SER 89 HB3 -0.48 -0.04 0.01 -0.04 3.93 3.38 2p5vH1 VAL 90 H -1.03 0.63 -0.03 -0.55 8.24 7.26 2p5vH1 VAL 90 HA -1.23 -0.02 0.37 -0.75 4.13 2.50 2p5vH1 VAL 90 HB -0.72 0.11 0.10 -0.04 2.12 1.56 2p5vH1 VAL 90 HG13 -0.26 -0.01 -0.16 -0.04 0.97 0.49 2p5vH1 VAL 90 HG23 -1.43 0.03 -0.03 -0.04 0.95 -0.52 2p5vH1 ARG 91 H -0.44 0.41 -0.27 -0.55 8.46 7.60 2p5vH1 ARG 91 HA -0.19 0.06 0.37 -0.75 4.34 3.82 2p5vH1 ARG 91 HB2 -0.22 0.12 0.11 -0.04 1.90 1.87 2p5vH1 ARG 91 HB3 -0.14 -0.05 0.01 -0.04 1.80 1.58 2p5vH1 ARG 91 HG2 -0.13 -0.03 0.05 -0.04 1.67 1.52 2p5vH1 ARG 91 HG3 -0.20 0.00 0.03 -0.04 1.67 1.46 2p5vH1 ARG 91 HD2 -0.14 0.00 -0.03 -0.04 3.22 3.01 2p5vH1 ARG 91 HD3 -0.10 -0.05 -0.00 -0.04 3.22 3.03 2p5vH1 LYS 92 H -0.44 0.38 -0.61 -0.55 8.42 7.20 2p5vH1 LYS 92 HA -0.06 0.13 0.80 -0.75 4.32 4.44 2p5vH1 LYS 92 HB2 -0.20 0.10 0.12 -0.04 1.87 1.85 2p5vH1 LYS 92 HB3 0.01 -0.10 0.16 -0.04 1.79 1.82 2p5vH1 LYS 92 HG2 -0.07 0.00 -0.09 -0.04 1.46 1.26 2p5vH1 LYS 92 HG3 -0.14 0.20 -0.00 -0.04 1.46 1.47 2p5vH1 LYS 92 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.56 2p5vH1 LYS 92 HD3 -0.03 -0.03 0.02 -0.04 1.68 1.60 2p5vH1 LYS 92 HE2 0.01 -0.06 0.02 -0.04 2.99 2.92 2p5vH1 LYS 92 HE3 0.02 0.01 0.05 -0.04 2.99 3.03 2p5vH1 TRP 93 H -0.11 0.49 -0.20 -0.55 7.97 7.60 2p5vH1 TRP 93 HA 0.02 0.14 0.91 -0.75 4.62 4.94 2p5vH1 TRP 93 HB2 0.01 0.10 0.23 -0.04 3.23 3.52 2p5vH1 TRP 93 HB3 0.08 -0.17 0.03 -0.04 3.23 3.13 2p5vH1 TRP 93 HD1 0.06 0.10 -0.25 -0.04 7.22 7.09 2p5vH1 TRP 93 HE1 0.06 -0.03 -0.07 -0.04 10.20 10.11 2p5vH1 TRP 93 HE3 0.18 -0.02 -0.04 -0.04 7.59 7.66 2p5vH1 TRP 93 HZ2 0.10 0.02 -0.09 -0.04 7.44 7.42 2p5vH1 TRP 93 HZ3 0.09 -0.05 -0.10 -0.04 7.13 7.04 2p5vH1 TRP 93 HH2 -0.02 0.01 -0.08 -0.04 7.19 7.07 2p5vH1 PRO 94 HA 0.02 0.18 0.23 -0.51 4.44 4.37 2p5vH1 PRO 94 HB2 -0.00 -0.03 -0.04 -0.04 2.28 2.17 2p5vH1 PRO 94 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 2p5vH1 PRO 94 HG2 0.05 -0.02 0.08 -0.04 2.03 2.10 2p5vH1 PRO 94 HG3 0.05 0.09 0.05 -0.04 2.03 2.18 2p5vH1 PRO 94 HD2 0.12 -0.03 0.20 -0.04 3.68 3.93 2p5vH1 PRO 94 HD3 0.19 0.50 0.35 -0.04 3.65 4.65 2p5vH1 GLU 95 H -0.04 0.06 -0.24 -0.55 8.60 7.83 2p5vH1 GLU 95 HA -0.21 0.10 0.61 -0.75 4.29 4.04 2p5vH1 GLU 95 HB2 -0.96 0.01 0.11 -0.04 2.09 1.21 2p5vH1 GLU 95 HB3 -0.39 -0.01 0.12 -0.04 1.99 1.68 2p5vH1 GLU 95 HG2 -0.31 0.04 -0.11 -0.04 2.34 1.92 2p5vH1 GLU 95 HG3 -0.98 -0.05 -0.08 -0.04 2.34 1.18 2p5vH1 VAL 96 H 0.02 0.48 -0.26 -0.55 8.24 7.93 2p5vH1 VAL 96 HA -0.05 0.07 0.98 -0.75 4.13 4.37 2p5vH1 VAL 96 HB 0.13 0.26 0.17 -0.04 2.12 2.64 2p5vH1 VAL 96 HG13 0.03 -0.04 -0.21 -0.04 0.97 0.72 2p5vH1 VAL 96 HG23 0.24 -0.06 -0.10 -0.04 0.95 0.99 2p5vH1 LEU 97 H -0.01 0.37 0.34 -0.55 8.37 8.52 2p5vH1 LEU 97 HA -0.00 0.18 0.62 -0.75 4.35 4.39 2p5vH1 LEU 97 HB2 0.09 -0.02 0.11 -0.04 1.64 1.78 2p5vH1 LEU 97 HB3 0.06 -0.04 -0.03 -0.04 1.64 1.59 2p5vH1 LEU 97 HG 0.01 0.04 0.01 -0.04 1.64 1.67 2p5vH1 LEU 97 HD13 0.08 -0.00 -0.14 -0.04 0.93 0.82 2p5vH1 LEU 97 HD23 0.05 -0.03 -0.03 -0.04 0.89 0.85 2p5vH1 SER 98 H -0.02 0.28 0.24 -0.55 8.46 8.41 2p5vH1 SER 98 HA -0.18 0.23 0.91 -0.75 4.49 4.69 2p5vH1 SER 98 HB2 0.09 -0.11 0.08 -0.04 3.95 3.97 2p5vH1 SER 98 HB3 0.01 0.02 -0.05 -0.04 3.93 3.87 2p5vH1 CYS 99 H -0.53 0.31 0.12 -0.55 8.50 7.84 2p5vH1 CYS 99 HA -0.02 0.28 0.84 -0.75 4.58 4.93 2p5vH1 CYS 99 HB2 -0.10 0.05 -0.20 -0.04 2.97 2.68 2p5vH1 CYS 99 HB3 -0.18 0.01 0.02 -0.04 2.97 2.78 2p5vH1 PHE 100 H 0.23 0.57 0.25 -0.55 8.34 8.84 2p5vH1 PHE 100 HA 0.10 0.17 0.93 -0.75 4.62 5.07 2p5vH1 PHE 100 HB2 0.07 -0.08 0.05 -0.04 3.15 3.15 2p5vH1 PHE 100 HB3 0.04 0.11 -0.02 -0.04 3.06 3.15 2p5vH1 PHE 100 HD2 0.07 0.04 -0.03 -0.04 7.28 7.32 2p5vH1 PHE 100 HE2 0.06 0.00 -0.06 -0.04 7.38 7.34 2p5vH1 PHE 100 HZ 0.05 0.03 -0.04 -0.04 7.32 7.32 2p5vH1 ALA 101 H 0.16 0.15 0.14 -0.55 8.40 8.30 2p5vH1 ALA 101 HA -0.42 0.35 0.96 -0.75 4.34 4.48 2p5vH1 ALA 101 HB3 -0.14 -0.01 0.14 -0.04 1.41 1.36 2p5vH1 LEU 102 H -0.12 0.58 0.22 -0.55 8.37 8.50 2p5vH1 LEU 102 HA -0.01 0.15 0.84 -0.75 4.35 4.58 2p5vH1 LEU 102 HB2 -0.01 0.31 -0.04 -0.04 1.64 1.86 2p5vH1 LEU 102 HB3 -0.01 -0.24 0.06 -0.04 1.64 1.41 2p5vH1 LEU 102 HG 0.10 0.07 -0.21 -0.04 1.64 1.55 2p5vH1 LEU 102 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.83 2p5vH1 LEU 102 HD23 0.00 0.02 -0.11 -0.04 0.89 0.76 2p5vH1 THR 103 H -0.03 0.07 0.14 -0.55 8.28 7.91 2p5vH1 THR 103 HA -0.03 0.18 0.40 -0.75 4.39 4.18 2p5vH1 THR 103 HB -0.02 0.01 0.07 -0.04 4.32 4.34 2p5vH1 THR 103 HG23 -0.02 0.01 0.02 -0.04 1.22 1.18 2p5vH1 GLY 104 H -0.02 -0.03 -0.19 -0.55 8.43 7.64 2p5vH1 GLY 104 HA2 -0.02 0.16 0.49 -0.51 4.01 4.13 2p5vH1 GLY 104 HA3 -0.02 -0.10 0.32 -0.51 4.01 3.70 2p5vH1 GLU 105 H -0.01 0.08 0.10 -0.55 8.60 8.22 2p5vH1 GLU 105 HA -0.01 0.14 0.35 -0.75 4.29 4.02 2p5vH1 GLU 105 HB2 -0.01 0.00 0.09 -0.04 2.09 2.13 2p5vH1 GLU 105 HB3 -0.01 -0.04 0.04 -0.04 1.99 1.95 2p5vH1 GLU 105 HG2 -0.00 0.00 -0.11 -0.04 2.34 2.19 2p5vH1 GLU 105 HG3 -0.00 0.02 0.04 -0.04 2.34 2.36 2p5vH1 THR 106 H -0.00 -0.03 -0.25 -0.55 8.28 7.44 2p5vH1 THR 106 HA 0.01 0.09 0.54 -0.75 4.39 4.27 2p5vH1 THR 106 HB 0.02 -0.05 -0.04 -0.04 4.32 4.21 2p5vH1 THR 106 HG23 0.07 -0.02 -0.25 -0.04 1.22 0.97 2p5vH1 ASP 107 H 0.01 0.18 0.20 -0.55 8.40 8.24 2p5vH1 ASP 107 HA -0.12 0.16 0.39 -0.75 4.63 4.30 2p5vH1 ASP 107 HB2 0.08 0.22 0.39 -0.04 2.71 3.36 2p5vH1 ASP 107 HB3 -0.09 -0.05 0.10 -0.04 2.70 2.62 2p5vH1 TYR 108 H 0.15 0.43 0.22 -0.55 8.29 8.54 2p5vH1 TYR 108 HA 0.12 0.40 0.99 -0.75 4.56 5.31 2p5vH1 TYR 108 HB2 0.10 -0.06 0.07 -0.04 3.06 3.13 2p5vH1 TYR 108 HB3 0.25 0.02 -0.13 -0.04 2.98 3.07 2p5vH1 TYR 108 HD2 0.04 -0.02 -0.25 -0.04 7.15 6.88 2p5vH1 TYR 108 HE2 0.05 -0.03 -0.06 -0.04 6.85 6.77 2p5vH1 LEU 109 H 0.25 0.63 0.27 -0.55 8.37 8.98 2p5vH1 LEU 109 HA 0.20 0.28 1.02 -0.75 4.35 5.09 2p5vH1 LEU 109 HB2 0.16 -0.04 0.01 -0.04 1.64 1.72 2p5vH1 LEU 109 HB3 0.28 -0.03 0.14 -0.04 1.64 1.99 2p5vH1 LEU 109 HG 0.33 0.04 -0.25 -0.04 1.64 1.72 2p5vH1 LEU 109 HD13 0.18 0.02 -0.13 -0.04 0.93 0.97 2p5vH1 LEU 109 HD23 0.15 -0.02 -0.07 -0.04 0.89 0.91 2p5vH1 LEU 110 H 0.21 0.72 0.31 -0.55 8.37 9.06 2p5vH1 LEU 110 HA 0.12 0.39 1.13 -0.75 4.35 5.23 2p5vH1 LEU 110 HB2 0.22 -0.10 0.09 -0.04 1.64 1.80 2p5vH1 LEU 110 HB3 0.15 0.07 0.00 -0.04 1.64 1.83 2p5vH1 LEU 110 HG 0.16 0.05 -0.05 -0.04 1.64 1.76 2p5vH1 LEU 110 HD13 0.38 -0.05 -0.32 -0.04 0.93 0.90 2p5vH1 LEU 110 HD23 0.43 -0.00 -0.10 -0.04 0.89 1.18 2p5vH1 GLN 111 H 0.01 0.62 0.34 -0.55 8.47 8.90 2p5vH1 GLN 111 HA -0.43 0.28 1.05 -0.75 4.36 4.50 2p5vH1 GLN 111 HB2 -0.04 -0.01 0.05 -0.04 2.15 2.11 2p5vH1 GLN 111 HB3 -0.10 -0.10 0.19 -0.04 2.02 1.97 2p5vH1 GLN 111 HG2 -0.48 0.01 -0.03 -0.04 2.40 1.86 2p5vH1 GLN 111 HG3 -1.36 0.02 0.05 -0.04 2.39 1.06 2p5vH1 GLN 111 HE21 0.12 0.01 -0.04 -0.04 6.97 7.02 2p5vH1 GLN 111 HE22 -0.16 -0.01 -0.04 -0.04 7.69 7.44 2p5vH1 ALA 112 H -0.34 0.65 0.40 -0.55 8.40 8.57 2p5vH1 ALA 112 HA -0.15 0.24 1.13 -0.75 4.34 4.80 2p5vH1 ALA 112 HB3 -0.05 -0.02 -0.12 -0.04 1.41 1.18 2p5vH1 PHE 113 H -0.32 0.63 0.39 -0.55 8.34 8.49 2p5vH1 PHE 113 HA -0.09 0.25 1.17 -0.75 4.62 5.20 2p5vH1 PHE 113 HB2 -0.21 0.04 0.14 -0.04 3.15 3.08 2p5vH1 PHE 113 HB3 -0.14 0.00 -0.02 -0.04 3.06 2.86 2p5vH1 PHE 113 HD2 -0.09 0.08 -0.09 -0.04 7.28 7.14 2p5vH1 PHE 113 HE2 -0.08 -0.02 -0.07 -0.04 7.38 7.18 2p5vH1 PHE 113 HZ -0.13 -0.02 -0.04 -0.04 7.32 7.09 2p5vH1 PHE 114 H 0.22 0.72 0.33 -0.55 8.34 9.06 2p5vH1 PHE 114 HA 0.07 0.16 0.76 -0.75 4.62 4.86 2p5vH1 PHE 114 HB2 0.12 0.01 -0.04 -0.04 3.15 3.20 2p5vH1 PHE 114 HB3 0.12 -0.15 0.07 -0.04 3.06 3.06 2p5vH1 PHE 114 HD2 0.08 0.02 -0.24 -0.04 7.28 7.10 2p5vH1 PHE 114 HE2 -0.16 -0.01 -0.16 -0.04 7.38 7.02 2p5vH1 PHE 114 HZ -0.92 0.01 -0.16 -0.04 7.32 6.21 2p5vH1 THR 115 H 0.20 0.11 0.19 -0.55 8.28 8.24 2p5vH1 THR 115 HA 0.09 0.24 0.70 -0.75 4.39 4.67 2p5vH1 THR 115 HB 0.06 0.01 0.06 -0.04 4.32 4.41 2p5vH1 THR 115 HG23 0.05 0.13 0.16 -0.04 1.22 1.52 2p5vH1 ASP 116 H 0.15 0.08 -0.02 -0.55 8.40 8.07 2p5vH1 ASP 116 HA 0.03 0.22 0.39 -0.75 4.63 4.52 2p5vH1 ASP 116 HB2 0.01 0.08 0.12 -0.04 2.71 2.87 2p5vH1 ASP 116 HB3 0.03 0.17 -0.11 -0.04 2.70 2.75 2p5vH1 ASN 118 HA 0.03 0.03 0.34 -0.75 4.76 4.40 2p5vH1 ASN 118 HB2 0.02 0.00 0.06 -0.04 2.88 2.91 2p5vH1 ASN 118 HB3 0.03 -0.00 -0.12 -0.04 2.79 2.66 2p5vH1 ASN 118 HD21 0.00 0.06 -0.01 -0.04 7.03 7.03 2p5vH1 ASN 118 HD22 0.02 -0.06 -0.06 -0.04 7.74 7.60 2p5vH1 ALA 119 H 0.09 0.16 -0.49 -0.55 8.40 7.61 2p5vH1 ALA 119 HA 0.12 0.10 0.56 -0.75 4.34 4.37 2p5vH1 ALA 119 HB3 0.20 0.01 0.13 -0.04 1.41 1.71 2p5vH1 PHE 120 H 0.10 0.52 0.25 -0.55 8.34 8.66 2p5vH1 PHE 120 HA -1.12 0.08 0.45 -0.75 4.62 3.28 2p5vH1 PHE 120 HB2 -0.41 0.06 -0.01 -0.04 3.15 2.75 2p5vH1 PHE 120 HB3 -0.19 -0.02 -0.09 -0.04 3.06 2.71 2p5vH1 PHE 120 HD2 -0.78 0.01 -0.19 -0.04 7.28 6.28 2p5vH1 PHE 120 HE2 0.11 0.02 -0.17 -0.04 7.38 7.30 2p5vH1 PHE 120 HZ 0.05 -0.01 -0.17 -0.04 7.32 7.15 2p5vH1 SER 121 H 0.08 0.16 -0.31 -0.55 8.46 7.85 2p5vH1 SER 121 HA -0.13 0.02 0.28 -0.75 4.49 3.90 2p5vH1 SER 121 HB2 0.06 -0.01 0.05 -0.04 3.95 4.01 2p5vH1 SER 121 HB3 0.03 0.18 0.06 -0.04 3.93 4.16 2p5vH1 HIS 122 H 0.09 0.42 -0.23 -0.55 8.41 8.14 2p5vH1 HIS 122 HA -0.06 0.02 0.46 -0.75 4.63 4.30 2p5vH1 HIS 122 HB2 -0.01 0.04 0.13 -0.04 3.26 3.39 2p5vH1 HIS 122 HB3 0.02 0.08 0.18 -0.04 3.20 3.44 2p5vH1 HIS 122 HD2 0.03 0.01 -0.08 -0.04 6.97 6.89 2p5vH1 HIS 122 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.69 2p5vH1 PHE 123 H 0.08 0.57 -0.11 -0.55 8.34 8.33 2p5vH1 PHE 123 HA -0.28 0.02 0.38 -0.75 4.62 3.99 2p5vH1 PHE 123 HB2 0.11 0.01 0.11 -0.04 3.15 3.33 2p5vH1 PHE 123 HB3 -0.37 0.13 0.20 -0.04 3.06 2.98 2p5vH1 PHE 123 HD2 -0.37 0.02 -0.09 -0.04 7.28 6.79 2p5vH1 PHE 123 HE2 -0.51 0.02 -0.12 -0.04 7.38 6.73 2p5vH1 PHE 123 HZ -0.07 0.04 -0.12 -0.04 7.32 7.14 2p5vH1 VAL 124 H -0.44 0.70 -0.10 -0.55 8.24 7.86 2p5vH1 VAL 124 HA -0.62 -0.03 0.35 -0.75 4.13 3.08 2p5vH1 VAL 124 HB -0.44 0.06 0.07 -0.04 2.12 1.77 2p5vH1 VAL 124 HG13 -0.17 -0.00 -0.19 -0.04 0.97 0.57 2p5vH1 VAL 124 HG23 -0.94 0.01 -0.09 -0.04 0.95 -0.12 2p5vH1 LEU 125 H -0.26 0.62 -0.08 -0.55 8.37 8.10 2p5vH1 LEU 125 HA -0.16 0.05 0.35 -0.75 4.35 3.83 2p5vH1 LEU 125 HB2 -0.12 0.14 0.15 -0.04 1.64 1.77 2p5vH1 LEU 125 HB3 -0.09 -0.01 -0.01 -0.04 1.64 1.48 2p5vH1 LEU 125 HG -0.10 -0.01 0.04 -0.04 1.64 1.53 2p5vH1 LEU 125 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.82 2p5vH1 LEU 125 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.73 2p5vH1 ASP 126 H -0.34 0.57 -0.03 -0.55 8.40 8.05 2p5vH1 ASP 126 HA -0.18 0.15 0.65 -0.75 4.63 4.50 2p5vH1 ASP 126 HB2 -0.64 0.15 0.08 -0.04 2.71 2.25 2p5vH1 ASP 126 HB3 -0.26 -0.03 0.08 -0.04 2.70 2.45 2p5vH1 THR 127 H -0.49 0.28 -0.18 -0.55 8.28 7.34 2p5vH1 THR 127 HA -0.26 0.21 0.99 -0.75 4.39 4.58 2p5vH1 THR 127 HB -1.02 0.14 0.18 -0.04 4.32 3.58 2p5vH1 THR 127 HG23 -1.04 -0.01 -0.12 -0.04 1.22 0.01 2p5vH1 LEU 128 H -0.86 0.50 0.21 -0.55 8.37 7.66 2p5vH1 LEU 128 HA -0.28 0.06 0.36 -0.75 4.35 3.73 2p5vH1 LEU 128 HB2 -0.98 -0.03 0.00 -0.04 1.64 0.60 2p5vH1 LEU 128 HB3 -0.51 0.06 0.22 -0.04 1.64 1.36 2p5vH1 LEU 128 HG -0.08 0.05 -0.35 -0.04 1.64 1.22 2p5vH1 LEU 128 HD13 0.27 -0.01 -0.08 -0.04 0.93 1.07 2p5vH1 LEU 128 HD23 0.02 -0.02 -0.13 -0.04 0.89 0.71 2p5vH1 LEU 129 H -0.24 0.71 0.13 -0.55 8.37 8.42 2p5vH1 LEU 129 HA -0.06 0.07 0.35 -0.75 4.35 3.97 2p5vH1 LEU 129 HB2 -0.11 0.09 0.09 -0.04 1.64 1.66 2p5vH1 LEU 129 HB3 -0.06 0.01 0.02 -0.04 1.64 1.57 2p5vH1 LEU 129 HG -0.13 -0.04 -0.03 -0.04 1.64 1.41 2p5vH1 LEU 129 HD13 -0.07 -0.02 -0.08 -0.04 0.93 0.73 2p5vH1 LEU 129 HD23 -0.04 0.00 -0.11 -0.04 0.89 0.70 2p5vH1 SER 130 H -0.11 0.04 -0.61 -0.55 8.46 7.24 2p5vH1 SER 130 HA -0.02 0.11 0.50 -0.75 4.49 4.32 2p5vH1 SER 130 HB2 -0.03 -0.07 0.01 -0.04 3.95 3.82 2p5vH1 SER 130 HB3 -0.06 0.03 -0.02 -0.04 3.93 3.84 2p5vH1 HIS 131 H 0.12 0.28 -0.47 -0.55 8.41 7.80 2p5vH1 HIS 131 HA 0.08 -0.01 0.50 -0.75 4.63 4.44 2p5vH1 HIS 131 HB2 0.22 0.21 0.15 -0.04 3.26 3.80 2p5vH1 HIS 131 HB3 0.10 0.02 0.09 -0.04 3.20 3.37 2p5vH1 HIS 131 HD2 0.28 0.07 0.00 -0.04 6.97 7.28 2p5vH1 HIS 131 HE1 -0.35 -0.05 -0.19 -0.04 7.75 7.12 2p5vH1 HIS 132 H -0.25 0.10 0.17 -0.55 8.41 7.89 2p5vH1 HIS 132 HA 0.00 0.19 0.28 -0.75 4.63 4.34 2p5vH1 HIS 132 HB2 -0.02 -0.00 0.06 -0.04 3.26 3.26 2p5vH1 HIS 132 HB3 -0.08 0.05 0.13 -0.04 3.20 3.25 2p5vH1 HIS 132 HD2 -0.30 0.05 0.05 -0.04 6.97 6.72 2p5vH1 HIS 132 HE1 0.05 -0.01 -0.12 -0.04 7.75 7.63 2p5vH1 GLY 133 H -0.00 0.04 -0.28 -0.55 8.43 7.64 2p5vH1 GLY 133 HA2 0.01 0.07 0.57 -0.51 4.01 4.16 2p5vH1 GLY 133 HA3 -0.06 0.01 0.32 -0.51 4.01 3.76 2p5vH1 VAL 134 H 0.06 0.52 -0.39 -0.55 8.24 7.88 2p5vH1 VAL 134 HA -0.21 0.01 0.79 -0.75 4.13 3.97 2p5vH1 VAL 134 HB 0.00 0.25 0.11 -0.04 2.12 2.45 2p5vH1 VAL 134 HG13 -0.08 -0.00 -0.30 -0.04 0.97 0.54 2p5vH1 VAL 134 HG23 -0.27 -0.05 -0.10 -0.04 0.95 0.49 2p5vH1 GLN 135 H -0.08 0.39 0.29 -0.55 8.47 8.53 2p5vH1 GLN 135 HA -0.01 0.09 0.56 -0.75 4.36 4.24 2p5vH1 GLN 135 HB2 -0.01 -0.09 -0.19 -0.04 2.15 1.81 2p5vH1 GLN 135 HB3 -0.03 0.10 -0.20 -0.04 2.02 1.85 2p5vH1 GLN 135 HG2 -0.01 -0.01 -0.30 -0.04 2.40 2.03 2p5vH1 GLN 135 HG3 -0.00 -0.02 -0.02 -0.04 2.39 2.31 2p5vH1 GLN 135 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 2p5vH1 GLN 135 HE22 -0.00 -0.02 -0.07 -0.04 7.69 7.56 2p5vH1 ASP 136 H -0.05 0.44 0.27 -0.55 8.40 8.52 2p5vH1 ASP 136 HA -0.02 0.16 0.33 -0.75 4.63 4.34 2p5vH1 ASP 136 HB2 -0.01 0.05 -0.26 -0.04 2.71 2.44 2p5vH1 ASP 136 HB3 -0.00 -0.08 -0.05 -0.04 2.70 2.52 2p5vH1 ALA 137 H -0.00 0.33 0.20 -0.55 8.40 8.38 2p5vH1 ALA 137 HA 0.02 0.30 0.82 -0.75 4.34 4.73 2p5vH1 ALA 137 HB3 0.02 0.00 -0.11 -0.04 1.41 1.28 2p5vH1 GLN 138 H 0.05 0.63 0.35 -0.55 8.47 8.96 2p5vH1 GLN 138 HA 0.07 0.12 0.67 -0.75 4.36 4.46 2p5vH1 GLN 138 HB2 0.04 0.02 0.09 -0.04 2.15 2.25 2p5vH1 GLN 138 HB3 0.03 0.05 -0.07 -0.04 2.02 2.00 2p5vH1 GLN 138 HG2 0.03 0.02 0.02 -0.04 2.40 2.43 2p5vH1 GLN 138 HG3 0.03 -0.03 -0.06 -0.04 2.39 2.28 2p5vH1 GLN 138 HE21 0.01 0.00 -0.05 -0.04 6.97 6.89 2p5vH1 GLN 138 HE22 0.02 -0.00 -0.09 -0.04 7.69 7.58 2p5vH1 SER 139 H 0.06 0.22 0.20 -0.55 8.46 8.40 2p5vH1 SER 139 HA -0.04 0.33 1.17 -0.75 4.49 5.19 2p5vH1 SER 139 HB2 -0.05 -0.03 -0.06 -0.04 3.95 3.76 2p5vH1 SER 139 HB3 -0.39 0.10 -0.07 -0.04 3.93 3.53 2p5vH1 SER 140 H -0.23 0.64 0.43 -0.55 8.46 8.75 2p5vH1 SER 140 HA -0.15 0.15 0.81 -0.75 4.49 4.55 2p5vH1 SER 140 HB2 -0.06 0.00 0.12 -0.04 3.95 3.97 2p5vH1 SER 140 HB3 -0.05 0.04 0.09 -0.04 3.93 3.97 2p5vH1 PHE 141 H 0.08 0.23 0.21 -0.55 8.34 8.31 2p5vH1 PHE 141 HA -0.03 0.32 1.08 -0.75 4.62 5.24 2p5vH1 PHE 141 HB2 -0.07 -0.01 -0.02 -0.04 3.15 3.01 2p5vH1 PHE 141 HB3 -0.09 0.07 0.05 -0.04 3.06 3.04 2p5vH1 PHE 141 HD2 -0.20 0.02 -0.19 -0.04 7.28 6.87 2p5vH1 PHE 141 HE2 -0.94 0.01 -0.19 -0.04 7.38 6.23 2p5vH1 PHE 141 HZ -0.86 -0.02 -0.18 -0.04 7.32 6.22 2p5vH1 VAL 142 H 0.12 0.50 0.28 -0.55 8.24 8.59 2p5vH1 VAL 142 HA 0.09 0.00 0.53 -0.75 4.13 4.00 2p5vH1 VAL 142 HB 0.06 -0.01 0.18 -0.04 2.12 2.32 2p5vH1 VAL 142 HG13 0.07 0.02 -0.30 -0.04 0.97 0.72 2p5vH1 VAL 142 HG23 0.16 0.03 -0.05 -0.04 0.95 1.05 2p5vH1 LEU 143 H 0.05 0.14 0.27 -0.55 8.37 8.28 2p5vH1 LEU 143 HA 0.04 0.14 0.72 -0.75 4.35 4.50 2p5vH1 LEU 143 HB2 0.03 -0.03 0.18 -0.04 1.64 1.77 2p5vH1 LEU 143 HB3 0.02 0.01 0.01 -0.04 1.64 1.64 2p5vH1 LEU 143 HG 0.04 0.07 0.05 -0.04 1.64 1.76 2p5vH1 LEU 143 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 2p5vH1 LEU 143 HD23 0.02 0.01 0.03 -0.04 0.89 0.91 2p5vH1 LYS 144 H 0.04 0.15 0.09 -0.55 8.42 8.15 2p5vH1 LYS 144 HA 0.04 0.13 0.52 -0.75 4.32 4.25 2p5vH1 LYS 144 HB2 0.02 0.10 -0.19 -0.04 1.87 1.76 2p5vH1 LYS 144 HB3 0.02 -0.06 -0.06 -0.04 1.79 1.65 2p5vH1 LYS 144 HG2 0.03 0.00 -0.38 -0.04 1.46 1.07 2p5vH1 LYS 144 HG3 0.03 0.01 0.02 -0.04 1.46 1.48 2p5vH1 LYS 144 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 2p5vH1 LYS 144 HD3 0.02 -0.04 -0.07 -0.04 1.68 1.55 2p5vH1 LYS 144 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.92 2p5vH1 LYS 144 HE3 0.02 0.04 -0.01 -0.04 2.99 3.01 2p5vH1 GLU 145 H 0.05 0.22 0.06 -0.55 8.60 8.38 2p5vH1 GLU 145 HA 0.06 0.09 0.79 -0.75 4.29 4.48 2p5vH1 GLU 145 HB2 0.07 0.01 0.01 -0.04 2.09 2.14 2p5vH1 GLU 145 HB3 0.07 0.01 0.10 -0.04 1.99 2.13 2p5vH1 GLU 145 HG2 0.10 -0.03 -0.48 -0.04 2.34 1.88 2p5vH1 GLU 145 HG3 0.09 0.07 -0.10 -0.04 2.34 2.36 2p5vH1 ILE 146 H 0.05 0.15 0.13 -0.55 8.25 8.03 2p5vH1 ILE 146 HA 0.03 0.14 0.70 -0.75 4.18 4.30 2p5vH1 ILE 146 HB 0.03 -0.02 0.12 -0.04 1.89 1.97 2p5vH1 ILE 146 HG12 0.02 0.04 0.02 -0.04 1.49 1.52 2p5vH1 ILE 146 HG13 0.01 0.01 0.00 -0.04 1.21 1.19 2p5vH1 ILE 146 HG23 0.02 0.00 -0.07 -0.04 0.93 0.85 2p5vH1 ILE 146 HD13 0.02 -0.01 -0.24 -0.04 0.88 0.62 2p5vH1 LYS 147 H 0.07 0.16 0.14 -0.55 8.42 8.23 2p5vH1 LYS 147 HA 0.07 0.17 0.72 -0.75 4.32 4.52 2p5vH1 LYS 147 HB2 0.04 0.04 -0.21 -0.04 1.87 1.70 2p5vH1 LYS 147 HB3 0.05 -0.02 0.02 -0.04 1.79 1.80 2p5vH1 LYS 147 HG2 0.05 -0.05 -0.14 -0.04 1.46 1.28 2p5vH1 LYS 147 HG3 0.04 0.03 0.01 -0.04 1.46 1.50 2p5vH1 LYS 147 HD2 0.02 0.00 -0.05 -0.04 1.69 1.63 2p5vH1 LYS 147 HD3 0.03 -0.00 -0.05 -0.04 1.68 1.61 2p5vH1 LYS 147 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 2p5vH1 LYS 147 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 2p5vH1 HIS 148 H 0.11 0.23 -0.03 -0.55 8.41 8.17 2p5vH1 HIS 148 HA 0.06 0.10 0.35 -0.75 4.63 4.38 2p5vH1 HIS 148 HB2 0.08 0.07 0.01 -0.04 3.26 3.39 2p5vH1 HIS 148 HB3 0.06 -0.03 0.06 -0.04 3.20 3.25 2p5vH1 HIS 148 HD2 0.06 -0.01 -0.05 -0.04 6.97 6.92 2p5vH1 HIS 148 HE1 0.09 0.02 -0.10 -0.04 7.75 7.73 2p5vH1 THR 149 H -0.04 0.23 0.09 -0.55 8.28 8.02 2p5vH1 THR 149 HA -0.19 0.21 0.83 -0.75 4.39 4.49 2p5vH1 THR 149 HB -0.03 0.01 -0.01 -0.04 4.32 4.25 2p5vH1 THR 149 HG23 -0.01 0.03 -0.06 -0.04 1.22 1.13 2p5vH1 THR 150 H -0.11 0.19 0.13 -0.55 8.28 7.94 2p5vH1 THR 150 HA -0.05 0.19 0.79 -0.75 4.39 4.57 2p5vH1 THR 150 HB -0.02 0.03 0.12 -0.04 4.32 4.41 2p5vH1 THR 150 HG23 -0.05 -0.00 -0.05 -0.04 1.22 1.07 2p5vH1 SER 151 H -0.04 -0.04 -0.13 -0.55 8.46 7.70 2p5vH1 SER 151 HA -0.01 0.08 0.44 -0.75 4.49 4.25 2p5vH1 SER 151 HB2 -0.01 -0.08 0.07 -0.04 3.95 3.89 2p5vH1 SER 151 HB3 -0.00 0.09 -0.06 -0.04 3.93 3.91 2p5vH1 LEU 152 H 0.00 0.15 0.19 -0.55 8.37 8.16 2p5vH1 LEU 152 HA 0.01 0.11 0.58 -0.75 4.35 4.29 2p5vH1 LEU 152 HB2 0.03 -0.05 0.05 -0.04 1.64 1.62 2p5vH1 LEU 152 HB3 0.04 0.09 0.04 -0.04 1.64 1.77 2p5vH1 LEU 152 HG 0.01 0.07 0.09 -0.04 1.64 1.77 2p5vH1 LEU 152 HD13 0.02 -0.00 0.03 -0.04 0.93 0.94 2p5vH1 LEU 152 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 2p5vH1 PRO 153 HA 0.04 0.04 0.63 -0.51 4.44 4.65 2p5vH1 PRO 153 HB2 0.10 -0.09 -0.01 -0.04 2.28 2.24 2p5vH1 PRO 153 HB3 0.04 0.05 0.11 -0.04 2.02 2.17 2p5vH1 PRO 153 HG2 0.03 0.03 0.10 -0.04 2.03 2.14 2p5vH1 PRO 153 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 2p5vH1 PRO 153 HD2 0.02 0.10 0.23 -0.04 3.68 3.99 2p5vH1 PRO 153 HD3 0.01 0.17 0.17 -0.04 3.65 3.96 2p5vH1 LEU 154 H 0.04 0.04 0.19 -0.55 8.37 8.10 2p5vH1 LEU 154 HA -0.07 0.26 0.83 -0.75 4.35 4.62 2p5vH1 LEU 154 HB2 -0.03 0.00 -0.01 -0.04 1.64 1.57 2p5vH1 LEU 154 HB3 -0.08 -0.02 0.06 -0.04 1.64 1.55 2p5vH1 LEU 154 HG 0.02 0.15 -0.42 -0.04 1.64 1.35 2p5vH1 LEU 154 HD13 -0.01 -0.00 -0.11 -0.04 0.93 0.77 2p5vH1 LEU 154 HD23 0.02 0.06 -0.11 -0.04 0.89 0.82 2p5vH1 ASN 155 H 0.04 0.06 0.11 -0.55 8.53 8.20 2p5vH1 ASN 155 HA -0.03 0.08 0.30 -0.75 4.76 4.36 2p5vH1 ASN 155 HB2 0.04 -0.00 0.09 -0.04 2.88 2.97 2p5vH1 ASN 155 HB3 0.02 0.06 0.01 -0.04 2.79 2.83 2p5vH1 ASN 155 HD21 0.01 0.04 0.02 -0.04 7.03 7.06 2p5vH1 ASN 155 HD22 0.02 0.02 0.02 -0.04 7.74 7.76 2p5vH1 HIS 156 H 0.19 0.06 -0.42 -0.55 8.41 7.69 2p5vH1 HIS 156 HA -0.00 0.07 0.37 -0.75 4.63 4.32 2p5vH1 HIS 156 HB2 -0.00 0.04 0.03 -0.04 3.26 3.29 2p5vH1 HIS 156 HB3 -0.00 -0.04 0.01 -0.04 3.20 3.12 2p5vH1 HIS 156 HD2 -0.00 0.01 -0.19 -0.04 6.97 6.74 2p5vH1 HIS 156 HE1 -0.00 0.30 0.06 -0.04 7.75 8.06 2p5vH1 LEU 157 H -0.44 0.48 -0.39 -0.55 8.37 7.47 2p5vH1 LEU 157 HA -0.13 0.12 0.47 -0.75 4.35 4.05 2p5vH1 LEU 157 HB2 -0.23 0.09 0.03 -0.04 1.64 1.49 2p5vH1 LEU 157 HB3 -0.13 -0.01 0.08 -0.04 1.64 1.53 2p5vH1 LEU 157 HG -1.04 -0.09 -0.05 -0.04 1.64 0.42 2p5vH1 LEU 157 HD13 -0.15 -0.01 0.00 -0.04 0.93 0.74 2p5vH1 LEU 157 HD23 -0.05 0.01 -0.02 -0.04 0.89 0.79 2p5vH1 LEU 158 H -0.07 0.35 -0.40 -0.55 8.37 7.71 2p5vH1 LEU 158 HA -0.03 0.21 0.70 -0.75 4.35 4.47 2p5vH1 LEU 158 HB2 -0.02 -0.04 0.04 -0.04 1.64 1.58 2p5vH1 LEU 158 HB3 -0.04 -0.04 -0.14 -0.04 1.64 1.39 2p5vH1 LEU 158 HG -0.04 0.18 0.10 -0.04 1.64 1.84 2p5vH1 LEU 158 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.91 2p5vH1 LEU 158 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.78