============================================================================= 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. TYR 1 0.840 87.955 82.010 -11.286 -99.200 -91.000 PHE 4 1.000 93.153 78.765 -10.031 -99.200 -91.000 TYR 9 0.840 94.650 73.896 -0.900 -99.200 -91.000 HIS 25 0.900 89.303 83.944 -3.659 -99.200 -91.000 PHE 45 1.000 69.055 69.327 3.646 -99.200 -91.000 TYR 53 0.840 77.666 91.891 -4.125 -99.200 -91.000 PHE 81 1.000 72.492 64.978 5.683 -99.200 -91.000 PHE 102 1.000 73.363 73.666 -7.050 -99.200 -91.000 TYR 105 0.840 87.206 70.326 -3.019 -99.200 -91.000 TYR 123 0.840 72.573 82.567 -9.859 -99.200 -91.000 PHE 128 1.000 74.886 75.830 -2.513 -99.200 -91.000 HIS 142 0.900 74.510 55.443 12.985 -99.200 -91.000 PHE 143 1.000 66.716 58.382 12.612 -99.200 -91.000 TYR 146 0.840 75.169 63.307 11.722 -99.200 -91.000 TYR 149 0.840 82.028 72.411 9.781 -99.200 -91.000 TYR 160 0.840 96.635 84.786 -10.904 -99.200 -91.000 TYR 171 0.840 102.308 94.681 -7.917 -99.200 -91.000 TYR 190 0.840 101.408 103.896 -12.994 -99.200 -91.000 PHE 236 1.000 86.354 81.608 1.994 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pcfB1 TYR 1 HA 0.07 0.05 0.12 -0.75 4.56 4.05 2pcfB1 TYR 1 HB2 -0.37 -0.08 0.01 -0.04 3.06 2.58 2pcfB1 TYR 1 HB3 -0.12 -0.00 0.04 -0.04 2.98 2.85 2pcfB1 TYR 1 HD2 -0.04 0.02 0.02 -0.04 7.15 7.10 2pcfB1 TYR 1 HE2 0.08 0.00 0.01 -0.04 6.85 6.89 2pcfB1 PRO 2 HA 0.11 0.07 0.37 -0.51 4.44 4.48 2pcfB1 PRO 2 HB2 0.05 0.06 -0.07 -0.04 2.28 2.28 2pcfB1 PRO 2 HB3 0.10 0.05 0.04 -0.04 2.02 2.16 2pcfB1 PRO 2 HG2 0.05 0.09 -0.02 -0.04 2.03 2.10 2pcfB1 PRO 2 HG3 0.08 0.10 -0.24 -0.04 2.03 1.93 2pcfB1 PRO 2 HD2 0.26 0.10 0.05 -0.04 3.68 4.04 2pcfB1 PRO 2 HD3 0.16 0.11 -0.04 -0.04 3.65 3.84 2pcfB1 ILE 3 H 0.01 0.15 -0.33 -0.55 8.25 7.53 2pcfB1 ILE 3 HA -0.07 0.14 0.45 -0.75 4.18 3.94 2pcfB1 ILE 3 HB -0.12 0.05 0.05 -0.04 1.89 1.83 2pcfB1 ILE 3 HG12 -0.13 -0.00 -0.03 -0.04 1.49 1.28 2pcfB1 ILE 3 HG13 -0.07 -0.03 0.03 -0.04 1.21 1.09 2pcfB1 ILE 3 HG23 -0.35 -0.02 -0.13 -0.04 0.93 0.39 2pcfB1 ILE 3 HD13 -0.08 0.02 0.01 -0.04 0.88 0.78 2pcfB1 PHE 4 H 0.08 0.27 -0.43 -0.55 8.34 7.71 2pcfB1 PHE 4 HA 0.08 0.05 0.37 -0.75 4.62 4.36 2pcfB1 PHE 4 HB2 0.15 0.32 0.11 -0.04 3.15 3.68 2pcfB1 PHE 4 HB3 0.12 -0.01 -0.10 -0.04 3.06 3.03 2pcfB1 PHE 4 HD2 0.13 0.12 0.00 -0.04 7.28 7.49 2pcfB1 PHE 4 HE2 0.22 -0.01 -0.01 -0.04 7.38 7.53 2pcfB1 PHE 4 HZ 0.19 -0.03 0.00 -0.04 7.32 7.44 2pcfB1 ALA 5 H 0.24 0.27 -0.26 -0.55 8.40 8.10 2pcfB1 ALA 5 HA 0.51 0.07 0.37 -0.75 4.34 4.54 2pcfB1 ALA 5 HB3 0.24 0.01 -0.03 -0.04 1.41 1.59 2pcfB1 GLN 6 H -0.03 0.32 -0.19 -0.55 8.47 8.02 2pcfB1 GLN 6 HA -0.68 0.11 0.40 -0.75 4.36 3.44 2pcfB1 GLN 6 HB2 -0.21 -0.08 0.17 -0.04 2.15 2.00 2pcfB1 GLN 6 HB3 -0.35 0.09 0.05 -0.04 2.02 1.78 2pcfB1 GLN 6 HG2 -1.86 -0.03 0.09 -0.04 2.40 0.57 2pcfB1 GLN 6 HG3 -0.57 0.02 0.09 -0.04 2.39 1.90 2pcfB1 GLN 6 HE21 -0.10 0.06 -0.48 -0.04 6.97 6.41 2pcfB1 GLN 6 HE22 -0.07 -0.04 -0.16 -0.04 7.69 7.37 2pcfB1 GLN 7 H 0.02 0.49 -0.23 -0.55 8.47 8.21 2pcfB1 GLN 7 HA -0.00 0.01 0.41 -0.75 4.36 4.03 2pcfB1 GLN 7 HB2 0.09 0.24 0.15 -0.04 2.15 2.58 2pcfB1 GLN 7 HB3 0.07 -0.05 -0.07 -0.04 2.02 1.92 2pcfB1 GLN 7 HG2 0.01 -0.03 0.06 -0.04 2.40 2.40 2pcfB1 GLN 7 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.36 2pcfB1 GLN 7 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.87 2pcfB1 GLN 7 HE22 0.00 -0.06 -0.04 -0.04 7.69 7.56 2pcfB1 ASN 8 H 0.10 0.23 -0.51 -0.55 8.53 7.81 2pcfB1 ASN 8 HA -0.07 0.14 0.82 -0.75 4.76 4.89 2pcfB1 ASN 8 HB2 -0.37 -0.07 0.05 -0.04 2.88 2.45 2pcfB1 ASN 8 HB3 -0.10 -0.04 0.01 -0.04 2.79 2.62 2pcfB1 ASN 8 HD21 -0.07 -0.12 -0.11 -0.04 7.03 6.69 2pcfB1 ASN 8 HD22 0.20 -0.09 -0.19 -0.04 7.74 7.61 2pcfB1 TYR 9 H 0.20 0.64 -0.03 -0.55 8.29 8.55 2pcfB1 TYR 9 HA 0.07 0.10 0.93 -0.75 4.56 4.90 2pcfB1 TYR 9 HB2 0.20 0.12 0.02 -0.04 3.06 3.37 2pcfB1 TYR 9 HB3 0.08 -0.00 -0.17 -0.04 2.98 2.85 2pcfB1 TYR 9 HD2 0.06 -0.02 -0.02 -0.04 7.15 7.14 2pcfB1 TYR 9 HE2 0.01 -0.02 -0.09 -0.04 6.85 6.71 2pcfB1 GLU 10 H 0.13 0.10 0.03 -0.55 8.60 8.32 2pcfB1 GLU 10 HA 0.16 0.12 0.37 -0.75 4.29 4.19 2pcfB1 GLU 10 HB2 0.07 -0.02 0.00 -0.04 2.09 2.10 2pcfB1 GLU 10 HB3 0.06 0.01 0.06 -0.04 1.99 2.09 2pcfB1 GLU 10 HG2 0.08 -0.01 0.15 -0.04 2.34 2.53 2pcfB1 GLU 10 HG3 0.06 -0.01 0.08 -0.04 2.34 2.43 2pcfB1 ASN 11 H 0.09 0.12 -0.08 -0.55 8.53 8.11 2pcfB1 ASN 11 HA -0.18 0.22 0.76 -0.75 4.76 4.80 2pcfB1 ASN 11 HB2 -0.01 -0.03 -0.08 -0.04 2.88 2.72 2pcfB1 ASN 11 HB3 -0.03 0.04 0.07 -0.04 2.79 2.82 2pcfB1 ASN 11 HD21 -0.03 -0.00 -0.02 -0.04 7.03 6.93 2pcfB1 ASN 11 HD22 -0.05 0.00 -0.01 -0.04 7.74 7.64 2pcfB1 PRO 12 HA -0.12 0.07 0.30 -0.51 4.44 4.18 2pcfB1 PRO 12 HB2 -0.15 -0.05 0.01 -0.04 2.28 2.05 2pcfB1 PRO 12 HB3 -0.19 0.06 0.01 -0.04 2.02 1.85 2pcfB1 PRO 12 HG2 -0.33 0.04 -0.06 -0.04 2.03 1.64 2pcfB1 PRO 12 HG3 -1.13 0.08 -0.03 -0.04 2.03 0.91 2pcfB1 PRO 12 HD2 -0.38 0.09 0.14 -0.04 3.68 3.49 2pcfB1 PRO 12 HD3 -1.14 0.28 0.07 -0.04 3.65 2.83 2pcfB1 ARG 13 H -0.14 0.09 -0.56 -0.55 8.46 7.30 2pcfB1 ARG 13 HA -0.12 0.11 0.65 -0.75 4.34 4.23 2pcfB1 ARG 13 HB2 -0.14 -0.04 -0.06 -0.04 1.90 1.62 2pcfB1 ARG 13 HB3 -0.12 0.00 -0.01 -0.04 1.80 1.63 2pcfB1 ARG 13 HG2 -0.19 0.09 -0.16 -0.04 1.67 1.37 2pcfB1 ARG 13 HG3 -0.24 -0.00 -0.13 -0.04 1.67 1.26 2pcfB1 ARG 13 HD2 -0.33 -0.01 -0.08 -0.04 3.22 2.76 2pcfB1 ARG 13 HD3 -0.22 -0.01 -0.09 -0.04 3.22 2.86 2pcfB1 GLU 14 H -0.09 0.50 0.04 -0.55 8.60 8.50 2pcfB1 GLU 14 HA -0.04 0.16 0.52 -0.75 4.29 4.18 2pcfB1 GLU 14 HB2 -0.06 -0.03 0.15 -0.04 2.09 2.11 2pcfB1 GLU 14 HB3 -0.04 -0.19 0.14 -0.04 1.99 1.86 2pcfB1 GLU 14 HG2 -0.08 0.03 -0.14 -0.04 2.34 2.11 2pcfB1 GLU 14 HG3 -0.11 0.14 -0.15 -0.04 2.34 2.18 2pcfB1 ALA 15 H -0.02 0.17 0.15 -0.55 8.40 8.15 2pcfB1 ALA 15 HA -0.04 0.17 0.46 -0.75 4.34 4.18 2pcfB1 ALA 15 HB3 -0.01 0.02 0.09 -0.04 1.41 1.46 2pcfB1 THR 16 H -0.03 0.02 -0.14 -0.55 8.28 7.58 2pcfB1 THR 16 HA -0.02 0.18 0.52 -0.75 4.39 4.31 2pcfB1 THR 16 HB -0.01 0.06 0.07 -0.04 4.32 4.40 2pcfB1 THR 16 HG23 -0.01 0.00 -0.02 -0.04 1.22 1.15 2pcfB1 GLY 17 H -0.06 0.17 -0.85 -0.55 8.43 7.14 2pcfB1 GLY 17 HA2 -0.14 0.08 0.15 -0.51 4.01 3.60 2pcfB1 GLY 17 HA3 -0.08 0.16 0.53 -0.51 4.01 4.11 2pcfB1 ARG 18 H -0.05 -0.12 -0.28 -0.55 8.46 7.46 2pcfB1 ARG 18 HA 0.01 0.18 0.64 -0.75 4.34 4.41 2pcfB1 ARG 18 HB2 -0.02 -0.12 -0.04 -0.04 1.90 1.67 2pcfB1 ARG 18 HB3 -0.03 0.07 -0.19 -0.04 1.80 1.61 2pcfB1 ARG 18 HG2 0.03 0.05 -0.04 -0.04 1.67 1.67 2pcfB1 ARG 18 HG3 0.02 0.05 -0.11 -0.04 1.67 1.59 2pcfB1 ARG 18 HD2 -0.01 -0.08 -0.09 -0.04 3.22 3.01 2pcfB1 ARG 18 HD3 0.01 0.06 -0.08 -0.04 3.22 3.17 2pcfB1 ILE 19 H 0.10 0.16 0.14 -0.55 8.25 8.10 2pcfB1 ILE 19 HA -0.05 0.32 0.62 -0.75 4.18 4.32 2pcfB1 ILE 19 HB 0.41 -0.02 0.13 -0.04 1.89 2.37 2pcfB1 ILE 19 HG12 0.09 0.02 -0.09 -0.04 1.49 1.48 2pcfB1 ILE 19 HG13 0.06 0.01 -0.04 -0.04 1.21 1.20 2pcfB1 ILE 19 HG23 0.07 -0.01 0.03 -0.04 0.93 0.98 2pcfB1 ILE 19 HD13 0.19 0.03 -0.01 -0.04 0.88 1.05 2pcfB1 VAL 20 H -0.18 0.62 0.28 -0.55 8.24 8.41 2pcfB1 VAL 20 HA -0.40 0.06 0.28 -0.75 4.13 3.32 2pcfB1 VAL 20 HB -1.11 0.01 -0.01 -0.04 2.12 0.97 2pcfB1 VAL 20 HG13 -0.55 0.06 -0.04 -0.04 0.97 0.40 2pcfB1 VAL 20 HG23 -0.10 0.03 0.02 -0.04 0.95 0.85 2pcfB1 CYS 21 H -0.31 0.11 -0.39 -0.55 8.50 7.36 2pcfB1 CYS 21 HA -0.14 0.08 0.36 -0.75 4.58 4.13 2pcfB1 CYS 21 HB2 -1.68 0.08 -0.15 -0.04 2.97 1.18 2pcfB1 CYS 21 HB3 -0.34 0.03 0.01 -0.04 2.97 2.62 2pcfB1 ALA 22 H -0.42 0.40 -0.48 -0.55 8.40 7.35 2pcfB1 ALA 22 HA -0.14 0.33 0.37 -0.75 4.34 4.14 2pcfB1 ALA 22 HB3 0.02 0.01 0.00 -0.04 1.41 1.40 2pcfB1 ASN 23 H -0.17 0.34 -0.72 -0.55 8.53 7.44 2pcfB1 ASN 23 HA -0.05 0.08 0.43 -0.75 4.76 4.46 2pcfB1 ASN 23 HB2 -0.07 0.18 0.08 -0.04 2.88 3.03 2pcfB1 ASN 23 HB3 0.01 -0.02 -0.06 -0.04 2.79 2.69 2pcfB1 ASN 23 HD21 -0.37 0.15 0.09 -0.04 7.03 6.86 2pcfB1 ASN 23 HD22 -0.16 -0.08 -0.06 -0.04 7.74 7.40 2pcfB1 CYS 24 H -0.11 0.15 -0.18 -0.55 8.50 7.81 2pcfB1 CYS 24 HA -0.15 0.19 0.87 -0.75 4.58 4.74 2pcfB1 CYS 24 HB2 -0.31 0.02 0.02 -0.04 2.97 2.65 2pcfB1 CYS 24 HB3 -0.28 0.09 0.17 -0.04 2.97 2.91 2pcfB1 HIS 25 H -0.10 0.49 0.05 -0.55 8.41 8.30 2pcfB1 HIS 25 HA -0.06 0.00 0.70 -0.75 4.63 4.52 2pcfB1 HIS 25 HB2 -0.25 0.21 0.10 -0.04 3.26 3.28 2pcfB1 HIS 25 HB3 0.02 -0.03 -0.00 -0.04 3.20 3.15 2pcfB1 HIS 25 HD2 -0.15 -0.01 0.04 -0.04 6.97 6.79 2pcfB1 HIS 25 HE1 -0.15 0.02 -0.08 -0.04 7.75 7.50 2pcfB1 LEU 26 H -0.04 0.24 -0.08 -0.55 8.37 7.95 2pcfB1 LEU 26 HA 0.02 0.19 0.38 -0.75 4.35 4.18 2pcfB1 LEU 26 HB2 -0.02 -0.04 0.02 -0.04 1.64 1.56 2pcfB1 LEU 26 HB3 -0.00 -0.02 0.09 -0.04 1.64 1.66 2pcfB1 LEU 26 HG -0.06 -0.07 -0.48 -0.04 1.64 0.98 2pcfB1 LEU 26 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.79 2pcfB1 LEU 26 HD23 -0.02 0.05 -0.08 -0.04 0.89 0.80 2pcfB1 ALA 27 H 0.08 0.02 -0.27 -0.55 8.40 7.68 2pcfB1 ALA 27 HA 0.04 0.13 0.78 -0.75 4.34 4.55 2pcfB1 ALA 27 HB3 0.05 -0.00 0.03 -0.04 1.41 1.44 2pcfB1 SER 28 H 0.04 0.12 0.16 -0.55 8.46 8.24 2pcfB1 SER 28 HA 0.07 0.39 0.98 -0.75 4.49 5.18 2pcfB1 SER 28 HB2 0.04 -0.02 0.08 -0.04 3.95 4.01 2pcfB1 SER 28 HB3 0.02 -0.06 0.16 -0.04 3.93 4.01 2pcfB1 LYS 29 H 0.01 0.55 -0.08 -0.55 8.42 8.34 2pcfB1 LYS 29 HA 0.01 0.12 0.67 -0.75 4.32 4.38 2pcfB1 LYS 29 HB2 0.03 -0.19 -0.33 -0.04 1.87 1.35 2pcfB1 LYS 29 HB3 0.01 0.09 -0.23 -0.04 1.79 1.62 2pcfB1 LYS 29 HG2 0.05 0.11 -0.01 -0.04 1.46 1.56 2pcfB1 LYS 29 HG3 0.03 -0.00 -0.00 -0.04 1.46 1.45 2pcfB1 LYS 29 HD2 0.04 -0.08 -0.62 -0.04 1.69 0.98 2pcfB1 LYS 29 HD3 0.07 -0.01 -0.08 -0.04 1.68 1.62 2pcfB1 LYS 29 HE2 0.06 0.20 -0.12 -0.04 2.99 3.08 2pcfB1 LYS 29 HE3 0.05 -0.09 -0.05 -0.04 2.99 2.85 2pcfB1 PRO 30 HA -0.03 -0.01 0.41 -0.51 4.44 4.30 2pcfB1 PRO 30 HB2 -0.00 0.03 -0.07 -0.04 2.28 2.20 2pcfB1 PRO 30 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.05 2pcfB1 PRO 30 HG2 0.02 0.05 0.04 -0.04 2.03 2.10 2pcfB1 PRO 30 HG3 0.01 -0.01 0.04 -0.04 2.03 2.03 2pcfB1 PRO 30 HD2 0.02 0.14 0.15 -0.04 3.68 3.96 2pcfB1 PRO 30 HD3 0.01 0.13 0.14 -0.04 3.65 3.89 2pcfB1 VAL 31 H -0.05 0.14 0.23 -0.55 8.24 8.01 2pcfB1 VAL 31 HA -0.03 0.37 1.02 -0.75 4.13 4.73 2pcfB1 VAL 31 HB -0.13 -0.08 -0.21 -0.04 2.12 1.67 2pcfB1 VAL 31 HG13 -0.06 -0.02 -0.31 -0.04 0.97 0.54 2pcfB1 VAL 31 HG23 -0.19 0.03 -0.10 -0.04 0.95 0.65 2pcfB1 ASP 32 H 0.01 0.65 0.34 -0.55 8.40 8.84 2pcfB1 ASP 32 HA -0.00 0.17 0.95 -0.75 4.63 4.99 2pcfB1 ASP 32 HB2 0.01 0.03 -0.09 -0.04 2.71 2.62 2pcfB1 ASP 32 HB3 0.02 -0.05 -0.01 -0.04 2.70 2.62 2pcfB1 ILE 33 H 0.00 0.21 0.14 -0.55 8.25 8.05 2pcfB1 ILE 33 HA 0.04 0.35 0.93 -0.75 4.18 4.74 2pcfB1 ILE 33 HB -0.00 0.01 -0.30 -0.04 1.89 1.55 2pcfB1 ILE 33 HG12 -0.01 -0.05 -0.44 -0.04 1.49 0.95 2pcfB1 ILE 33 HG13 0.03 0.09 -0.30 -0.04 1.21 0.98 2pcfB1 ILE 33 HG23 -0.03 -0.03 -0.09 -0.04 0.93 0.74 2pcfB1 ILE 33 HD13 -0.04 -0.01 -0.33 -0.04 0.88 0.46 2pcfB1 GLU 34 H 0.05 0.82 0.28 -0.55 8.60 9.20 2pcfB1 GLU 34 HA 0.02 0.17 1.04 -0.75 4.29 4.77 2pcfB1 GLU 34 HB2 0.04 0.02 0.11 -0.04 2.09 2.22 2pcfB1 GLU 34 HB3 0.04 -0.01 -0.03 -0.04 1.99 1.96 2pcfB1 GLU 34 HG2 0.02 -0.01 0.00 -0.04 2.34 2.31 2pcfB1 GLU 34 HG3 0.02 0.07 -0.01 -0.04 2.34 2.37 2pcfB1 VAL 35 H 0.01 0.26 0.19 -0.55 8.24 8.14 2pcfB1 VAL 35 HA 0.09 0.26 0.85 -0.75 4.13 4.57 2pcfB1 VAL 35 HB -0.01 -0.09 -0.21 -0.04 2.12 1.78 2pcfB1 VAL 35 HG13 -0.09 -0.00 -0.26 -0.04 0.97 0.58 2pcfB1 VAL 35 HG23 0.10 -0.01 -0.07 -0.04 0.95 0.92 2pcfB1 PRO 36 HA 0.00 0.03 0.46 -0.51 4.44 4.42 2pcfB1 PRO 36 HB2 -0.03 0.13 0.02 -0.04 2.28 2.36 2pcfB1 PRO 36 HB3 0.03 0.00 0.14 -0.04 2.02 2.15 2pcfB1 PRO 36 HG2 -0.22 0.03 -0.06 -0.04 2.03 1.74 2pcfB1 PRO 36 HG3 0.09 -0.02 0.08 -0.04 2.03 2.14 2pcfB1 PRO 36 HD2 -0.03 0.09 0.14 -0.04 3.68 3.83 2pcfB1 PRO 36 HD3 0.15 0.30 0.24 -0.04 3.65 4.29 2pcfB1 GLN 37 H -0.01 0.08 0.22 -0.55 8.47 8.21 2pcfB1 GLN 37 HA -0.04 0.14 0.48 -0.75 4.36 4.20 2pcfB1 GLN 37 HB2 -0.01 -0.03 0.21 -0.04 2.15 2.28 2pcfB1 GLN 37 HB3 -0.02 -0.00 0.06 -0.04 2.02 2.02 2pcfB1 GLN 37 HG2 -0.02 -0.03 0.02 -0.04 2.40 2.33 2pcfB1 GLN 37 HG3 -0.03 0.04 0.14 -0.04 2.39 2.50 2pcfB1 GLN 37 HE21 -0.03 0.08 0.08 -0.04 6.97 7.07 2pcfB1 GLN 37 HE22 -0.02 -0.02 0.06 -0.04 7.69 7.67 2pcfB1 ALA 38 H -0.03 0.10 -0.07 -0.55 8.40 7.86 2pcfB1 ALA 38 HA -0.02 0.05 0.80 -0.75 4.34 4.41 2pcfB1 ALA 38 HB3 -0.00 0.01 -0.05 -0.04 1.41 1.33 2pcfB1 VAL 39 H 0.01 0.64 0.30 -0.55 8.24 8.64 2pcfB1 VAL 39 HA 0.01 0.11 0.82 -0.75 4.13 4.31 2pcfB1 VAL 39 HB 0.02 0.10 -0.01 -0.04 2.12 2.20 2pcfB1 VAL 39 HG13 -0.20 -0.01 -0.22 -0.04 0.97 0.50 2pcfB1 VAL 39 HG23 -0.07 -0.02 -0.13 -0.04 0.95 0.69 2pcfB1 LEU 40 H 0.05 0.08 0.12 -0.55 8.37 8.07 2pcfB1 LEU 40 HA 0.08 0.26 0.69 -0.75 4.35 4.63 2pcfB1 LEU 40 HB2 0.04 -0.07 0.07 -0.04 1.64 1.65 2pcfB1 LEU 40 HB3 0.05 0.10 0.09 -0.04 1.64 1.84 2pcfB1 LEU 40 HG 0.02 -0.02 0.00 -0.04 1.64 1.60 2pcfB1 LEU 40 HD13 0.01 0.01 -0.14 -0.04 0.93 0.77 2pcfB1 LEU 40 HD23 0.02 -0.04 -0.14 -0.04 0.89 0.69 2pcfB1 PRO 41 HA 0.01 0.27 0.41 -0.51 4.44 4.63 2pcfB1 PRO 41 HB2 0.04 -0.05 -0.01 -0.04 2.28 2.21 2pcfB1 PRO 41 HB3 0.09 0.01 0.17 -0.04 2.02 2.25 2pcfB1 PRO 41 HG2 0.10 -0.00 0.08 -0.04 2.03 2.17 2pcfB1 PRO 41 HG3 0.29 -0.02 0.12 -0.04 2.03 2.37 2pcfB1 PRO 41 HD2 0.08 0.04 0.22 -0.04 3.68 3.98 2pcfB1 PRO 41 HD3 0.20 0.44 0.27 -0.04 3.65 4.52 2pcfB1 ASP 42 H -0.06 0.35 -0.22 -0.55 8.40 7.93 2pcfB1 ASP 42 HA -0.04 0.13 0.28 -0.75 4.63 4.25 2pcfB1 ASP 42 HB2 -0.01 -0.13 -0.33 -0.04 2.71 2.20 2pcfB1 ASP 42 HB3 0.00 0.06 0.16 -0.04 2.70 2.87 2pcfB1 THR 43 H 0.03 0.18 -0.14 -0.55 8.28 7.80 2pcfB1 THR 43 HA 0.04 0.17 0.95 -0.75 4.39 4.79 2pcfB1 THR 43 HB 0.08 -0.00 0.02 -0.04 4.32 4.38 2pcfB1 THR 43 HG23 0.04 0.06 -0.31 -0.04 1.22 0.97 2pcfB1 VAL 44 H 0.05 0.12 0.18 -0.55 8.24 8.04 2pcfB1 VAL 44 HA -0.01 0.30 0.90 -0.75 4.13 4.57 2pcfB1 VAL 44 HB 0.01 -0.07 0.12 -0.04 2.12 2.14 2pcfB1 VAL 44 HG13 -0.08 0.02 -0.12 -0.04 0.97 0.75 2pcfB1 VAL 44 HG23 -0.01 0.05 -0.03 -0.04 0.95 0.92 2pcfB1 PHE 45 H -0.30 0.70 0.41 -0.55 8.34 8.60 2pcfB1 PHE 45 HA 0.03 0.14 0.86 -0.75 4.62 4.90 2pcfB1 PHE 45 HB2 0.05 -0.04 0.12 -0.04 3.15 3.24 2pcfB1 PHE 45 HB3 0.05 0.02 -0.18 -0.04 3.06 2.91 2pcfB1 PHE 45 HD2 0.07 0.09 -0.25 -0.04 7.28 7.14 2pcfB1 PHE 45 HE2 0.18 -0.00 -0.32 -0.04 7.38 7.20 2pcfB1 PHE 45 HZ 0.20 0.01 -0.20 -0.04 7.32 7.29 2pcfB1 GLU 46 H 0.25 0.15 0.18 -0.55 8.60 8.63 2pcfB1 GLU 46 HA -0.05 0.31 1.09 -0.75 4.29 4.88 2pcfB1 GLU 46 HB2 0.08 0.01 -0.20 -0.04 2.09 1.94 2pcfB1 GLU 46 HB3 0.02 0.03 -0.11 -0.04 1.99 1.89 2pcfB1 GLU 46 HG2 0.07 -0.04 -0.09 -0.04 2.34 2.24 2pcfB1 GLU 46 HG3 0.11 -0.01 0.10 -0.04 2.34 2.51 2pcfB1 ALA 47 H 0.07 0.66 0.26 -0.55 8.40 8.84 2pcfB1 ALA 47 HA 0.18 0.25 0.96 -0.75 4.34 4.97 2pcfB1 ALA 47 HB3 0.15 -0.01 -0.00 -0.04 1.41 1.51 2pcfB1 VAL 48 H 0.11 0.70 0.24 -0.55 8.24 8.74 2pcfB1 VAL 48 HA 0.15 0.35 0.99 -0.75 4.13 4.87 2pcfB1 VAL 48 HB 0.08 -0.02 -0.06 -0.04 2.12 2.08 2pcfB1 VAL 48 HG13 0.07 -0.04 0.14 -0.04 0.97 1.10 2pcfB1 VAL 48 HG23 0.07 -0.01 -0.23 -0.04 0.95 0.73 2pcfB1 VAL 49 H 0.24 0.59 0.29 -0.55 8.24 8.82 2pcfB1 VAL 49 HA 0.09 0.29 1.01 -0.75 4.13 4.77 2pcfB1 VAL 49 HB 0.35 -0.04 0.07 -0.04 2.12 2.45 2pcfB1 VAL 49 HG13 0.07 0.01 -0.17 -0.04 0.97 0.85 2pcfB1 VAL 49 HG23 0.11 0.00 -0.21 -0.04 0.95 0.81 2pcfB1 LYS 50 H 0.06 0.69 0.28 -0.55 8.42 8.90 2pcfB1 LYS 50 HA 0.08 0.29 1.04 -0.75 4.32 4.98 2pcfB1 LYS 50 HB2 0.04 -0.10 0.09 -0.04 1.87 1.86 2pcfB1 LYS 50 HB3 0.05 0.01 -0.10 -0.04 1.79 1.70 2pcfB1 LYS 50 HG2 0.06 0.06 -0.28 -0.04 1.46 1.26 2pcfB1 LYS 50 HG3 0.05 -0.00 -0.31 -0.04 1.46 1.16 2pcfB1 LYS 50 HD2 0.03 -0.03 -0.11 -0.04 1.69 1.53 2pcfB1 LYS 50 HD3 0.03 0.01 -0.13 -0.04 1.68 1.55 2pcfB1 LYS 50 HE2 0.04 0.00 -0.16 -0.04 2.99 2.83 2pcfB1 LYS 50 HE3 0.02 -0.02 -0.10 -0.04 2.99 2.85 2pcfB1 ILE 51 H 0.09 0.77 0.16 -0.55 8.25 8.73 2pcfB1 ILE 51 HA 0.04 0.24 0.92 -0.75 4.18 4.62 2pcfB1 ILE 51 HB 0.08 0.04 0.19 -0.04 1.89 2.17 2pcfB1 ILE 51 HG12 0.01 -0.09 -0.06 -0.04 1.49 1.30 2pcfB1 ILE 51 HG13 0.06 -0.10 -0.50 -0.04 1.21 0.63 2pcfB1 ILE 51 HG23 0.02 0.02 -0.22 -0.04 0.93 0.70 2pcfB1 ILE 51 HD13 0.09 0.02 0.01 -0.04 0.88 0.96 2pcfB1 PRO 52 HA 0.11 -0.00 0.40 -0.51 4.44 4.44 2pcfB1 PRO 52 HB2 0.03 -0.02 -0.12 -0.04 2.28 2.13 2pcfB1 PRO 52 HB3 0.03 -0.03 -0.03 -0.04 2.02 1.95 2pcfB1 PRO 52 HG2 0.03 0.04 -0.01 -0.04 2.03 2.05 2pcfB1 PRO 52 HG3 0.02 -0.04 -0.11 -0.04 2.03 1.86 2pcfB1 PRO 52 HD2 0.03 0.55 0.27 -0.04 3.68 4.49 2pcfB1 PRO 52 HD3 0.04 0.16 -0.53 -0.04 3.65 3.28 2pcfB1 TYR 53 H -0.05 0.19 0.14 -0.55 8.29 8.02 2pcfB1 TYR 53 HA 0.01 0.09 0.49 -0.75 4.56 4.40 2pcfB1 TYR 53 HB2 0.02 0.02 0.01 -0.04 3.06 3.06 2pcfB1 TYR 53 HB3 0.02 0.19 -0.41 -0.04 2.98 2.74 2pcfB1 TYR 53 HD2 0.02 0.18 -0.21 -0.04 7.15 7.10 2pcfB1 TYR 53 HE2 0.02 0.06 -0.09 -0.04 6.85 6.80 2pcfB1 ASP 54 H 0.09 0.21 0.10 -0.55 8.40 8.25 2pcfB1 ASP 54 HA -0.12 0.01 0.49 -0.75 4.63 4.27 2pcfB1 ASP 54 HB2 0.02 0.07 0.15 -0.04 2.71 2.91 2pcfB1 ASP 54 HB3 0.04 -0.00 0.10 -0.04 2.70 2.80 2pcfB1 MET 55 H -0.21 0.16 0.25 -0.55 8.47 8.12 2pcfB1 MET 55 HA -0.13 0.11 0.40 -0.75 4.52 4.15 2pcfB1 MET 55 HB2 -0.17 0.00 0.19 -0.04 2.15 2.13 2pcfB1 MET 55 HB3 -0.06 0.01 -0.02 -0.04 2.03 1.92 2pcfB1 MET 55 HG2 -0.01 -0.04 0.08 -0.04 2.63 2.62 2pcfB1 MET 55 HG3 -0.32 0.05 0.05 -0.04 2.56 2.30 2pcfB1 MET 55 HE3 -0.26 0.03 0.04 -0.04 2.10 1.86 2pcfB1 GLN 56 H -0.01 0.05 -0.21 -0.55 8.47 7.75 2pcfB1 GLN 56 HA 0.03 0.14 0.51 -0.75 4.36 4.28 2pcfB1 GLN 56 HB2 0.02 0.02 0.13 -0.04 2.15 2.28 2pcfB1 GLN 56 HB3 0.00 -0.02 0.05 -0.04 2.02 2.01 2pcfB1 GLN 56 HG2 0.00 -0.11 -0.05 -0.04 2.40 2.20 2pcfB1 GLN 56 HG3 0.02 0.05 -0.21 -0.04 2.39 2.20 2pcfB1 GLN 56 HE21 0.01 0.02 -0.04 -0.04 6.97 6.92 2pcfB1 GLN 56 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 2pcfB1 LEU 57 H 0.09 0.14 -0.90 -0.55 8.37 7.16 2pcfB1 LEU 57 HA 0.06 0.01 0.49 -0.75 4.35 4.15 2pcfB1 LEU 57 HB2 0.20 0.22 0.11 -0.04 1.64 2.12 2pcfB1 LEU 57 HB3 0.10 -0.02 -0.12 -0.04 1.64 1.56 2pcfB1 LEU 57 HG 0.07 -0.16 -0.05 -0.04 1.64 1.45 2pcfB1 LEU 57 HD13 0.14 0.05 0.08 -0.04 0.93 1.16 2pcfB1 LEU 57 HD23 0.05 0.00 0.01 -0.04 0.89 0.91 2pcfB1 LYS 58 H 0.05 0.16 0.16 -0.55 8.42 8.24 2pcfB1 LYS 58 HA 0.04 0.34 0.93 -0.75 4.32 4.87 2pcfB1 LYS 58 HB2 0.03 -0.03 0.13 -0.04 1.87 1.96 2pcfB1 LYS 58 HB3 0.03 -0.03 -0.02 -0.04 1.79 1.73 2pcfB1 LYS 58 HG2 0.04 0.11 -0.25 -0.04 1.46 1.32 2pcfB1 LYS 58 HG3 0.03 0.02 -0.15 -0.04 1.46 1.32 2pcfB1 LYS 58 HD2 0.03 -0.04 -0.09 -0.04 1.69 1.55 2pcfB1 LYS 58 HD3 0.03 -0.02 -0.34 -0.04 1.68 1.31 2pcfB1 LYS 58 HE2 0.03 0.02 -0.13 -0.04 2.99 2.87 2pcfB1 LYS 58 HE3 0.02 -0.03 -0.07 -0.04 2.99 2.87 2pcfB1 GLN 59 H 0.03 0.62 0.24 -0.55 8.47 8.81 2pcfB1 GLN 59 HA 0.03 0.25 0.89 -0.75 4.36 4.78 2pcfB1 GLN 59 HB2 0.02 -0.00 0.08 -0.04 2.15 2.21 2pcfB1 GLN 59 HB3 0.02 -0.03 -0.01 -0.04 2.02 1.95 2pcfB1 GLN 59 HG2 0.02 0.10 -0.21 -0.04 2.40 2.27 2pcfB1 GLN 59 HG3 0.03 -0.12 -0.23 -0.04 2.39 2.03 2pcfB1 GLN 59 HE21 0.03 -0.02 -0.13 -0.04 6.97 6.81 2pcfB1 GLN 59 HE22 0.02 -0.11 -0.02 -0.04 7.69 7.54 2pcfB1 VAL 60 H 0.03 0.20 0.18 -0.55 8.24 8.10 2pcfB1 VAL 60 HA 0.03 0.18 0.69 -0.75 4.13 4.28 2pcfB1 VAL 60 HB 0.04 -0.06 0.14 -0.04 2.12 2.19 2pcfB1 VAL 60 HG13 0.04 0.05 -0.05 -0.04 0.97 0.97 2pcfB1 VAL 60 HG23 0.03 0.05 0.08 -0.04 0.95 1.08 2pcfB1 LEU 61 H 0.03 0.74 0.30 -0.55 8.37 8.91 2pcfB1 LEU 61 HA 0.05 0.04 0.39 -0.75 4.35 4.08 2pcfB1 LEU 61 HB2 0.04 0.26 -0.05 -0.04 1.64 1.83 2pcfB1 LEU 61 HB3 0.04 -0.17 -0.04 -0.04 1.64 1.43 2pcfB1 LEU 61 HG 0.05 -0.04 0.03 -0.04 1.64 1.64 2pcfB1 LEU 61 HD13 0.04 0.02 -0.14 -0.04 0.93 0.81 2pcfB1 LEU 61 HD23 0.04 0.01 -0.10 -0.04 0.89 0.80 2pcfB1 ALA 62 H 0.08 0.15 0.12 -0.55 8.40 8.20 2pcfB1 ALA 62 HA 0.09 0.09 0.33 -0.75 4.34 4.10 2pcfB1 ALA 62 HB3 0.12 0.01 0.13 -0.04 1.41 1.63 2pcfB1 ASN 63 H 0.04 0.05 -1.03 -0.55 8.53 7.05 2pcfB1 ASN 63 HA 0.03 0.23 0.84 -0.75 4.76 5.11 2pcfB1 ASN 63 HB2 0.02 0.03 0.14 -0.04 2.88 3.02 2pcfB1 ASN 63 HB3 0.03 0.03 -0.07 -0.04 2.79 2.73 2pcfB1 ASN 63 HD21 0.04 -0.00 -0.14 -0.04 7.03 6.89 2pcfB1 ASN 63 HD22 0.03 0.03 -0.09 -0.04 7.74 7.67 2pcfB1 GLY 64 H 0.03 0.51 -0.05 -0.55 8.43 8.37 2pcfB1 GLY 64 HA2 0.02 0.16 0.14 -0.51 4.01 3.81 2pcfB1 GLY 64 HA3 0.01 0.09 0.55 -0.51 4.01 4.15 2pcfB1 LYS 65 H 0.02 -0.01 -0.60 -0.55 8.42 7.28 2pcfB1 LYS 65 HA 0.02 0.08 0.44 -0.75 4.32 4.11 2pcfB1 LYS 65 HB2 0.02 -0.10 -0.02 -0.04 1.87 1.73 2pcfB1 LYS 65 HB3 0.02 0.07 0.06 -0.04 1.79 1.90 2pcfB1 LYS 65 HG2 0.01 0.05 -0.06 -0.04 1.46 1.42 2pcfB1 LYS 65 HG3 0.01 -0.01 -0.00 -0.04 1.46 1.42 2pcfB1 LYS 65 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 2pcfB1 LYS 65 HD3 0.01 0.02 -0.01 -0.04 1.68 1.65 2pcfB1 LYS 65 HE2 0.01 0.02 0.05 -0.04 2.99 3.03 2pcfB1 LYS 65 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 2pcfB1 LYS 66 H 0.02 0.09 0.20 -0.55 8.42 8.17 2pcfB1 LYS 66 HA 0.03 0.37 0.93 -0.75 4.32 4.89 2pcfB1 LYS 66 HB2 0.02 -0.08 0.15 -0.04 1.87 1.92 2pcfB1 LYS 66 HB3 0.03 0.01 -0.00 -0.04 1.79 1.78 2pcfB1 LYS 66 HG2 0.03 0.11 -0.13 -0.04 1.46 1.42 2pcfB1 LYS 66 HG3 0.02 -0.04 -0.02 -0.04 1.46 1.39 2pcfB1 LYS 66 HD2 0.02 -0.07 -0.00 -0.04 1.69 1.60 2pcfB1 LYS 66 HD3 0.03 0.05 -0.06 -0.04 1.68 1.66 2pcfB1 LYS 66 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 2pcfB1 LYS 66 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.91 2pcfB1 GLY 67 H 0.03 0.64 0.31 -0.55 8.43 8.86 2pcfB1 GLY 67 HA2 0.03 0.14 0.68 -0.51 4.01 4.35 2pcfB1 GLY 67 HA3 0.03 -0.02 0.32 -0.51 4.01 3.83 2pcfB1 ALA 68 H 0.03 0.07 0.16 -0.55 8.40 8.12 2pcfB1 ALA 68 HA 0.05 0.25 0.61 -0.75 4.34 4.50 2pcfB1 ALA 68 HB3 0.04 -0.01 0.15 -0.04 1.41 1.55 2pcfB1 LEU 69 H 0.00 0.16 0.21 -0.55 8.37 8.19 2pcfB1 LEU 69 HA -0.04 0.11 0.77 -0.75 4.35 4.43 2pcfB1 LEU 69 HB2 -0.29 0.01 0.07 -0.04 1.64 1.38 2pcfB1 LEU 69 HB3 -0.28 0.06 -0.11 -0.04 1.64 1.28 2pcfB1 LEU 69 HG -0.05 -0.06 -0.09 -0.04 1.64 1.39 2pcfB1 LEU 69 HD13 0.03 0.00 -0.14 -0.04 0.93 0.78 2pcfB1 LEU 69 HD23 -0.13 0.02 -0.28 -0.04 0.89 0.46 2pcfB1 ASN 70 H -0.05 0.11 0.21 -0.55 8.53 8.25 2pcfB1 ASN 70 HA 0.00 0.16 0.97 -0.75 4.76 5.13 2pcfB1 ASN 70 HB2 0.02 -0.06 0.05 -0.04 2.88 2.86 2pcfB1 ASN 70 HB3 0.05 0.05 -0.03 -0.04 2.79 2.81 2pcfB1 ASN 70 HD21 0.04 -0.02 -0.22 -0.04 7.03 6.79 2pcfB1 ASN 70 HD22 0.05 -0.00 -0.19 -0.04 7.74 7.56 2pcfB1 VAL 71 H 0.02 0.68 0.27 -0.55 8.24 8.66 2pcfB1 VAL 71 HA -0.03 0.40 1.19 -0.75 4.13 4.93 2pcfB1 VAL 71 HB 0.05 -0.03 -0.04 -0.04 2.12 2.07 2pcfB1 VAL 71 HG13 0.08 0.03 -0.12 -0.04 0.97 0.91 2pcfB1 VAL 71 HG23 -0.05 0.01 -0.07 -0.04 0.95 0.81 2pcfB1 GLY 72 H 0.02 0.61 0.45 -0.55 8.43 8.96 2pcfB1 GLY 72 HA2 0.07 0.18 0.89 -0.51 4.01 4.64 2pcfB1 GLY 72 HA3 0.05 -0.05 0.40 -0.51 4.01 3.89 2pcfB1 ALA 73 H 0.13 0.60 0.45 -0.55 8.40 9.03 2pcfB1 ALA 73 HA 0.13 0.25 0.86 -0.75 4.34 4.83 2pcfB1 ALA 73 HB3 0.22 -0.00 -0.05 -0.04 1.41 1.54 2pcfB1 VAL 74 H 0.08 0.53 0.33 -0.55 8.24 8.63 2pcfB1 VAL 74 HA 0.09 0.32 1.07 -0.75 4.13 4.86 2pcfB1 VAL 74 HB 0.15 -0.01 -0.05 -0.04 2.12 2.16 2pcfB1 VAL 74 HG13 0.13 0.01 0.16 -0.04 0.97 1.23 2pcfB1 VAL 74 HG23 0.07 0.00 -0.13 -0.04 0.95 0.86 2pcfB1 LEU 75 H -0.07 0.82 0.32 -0.55 8.37 8.90 2pcfB1 LEU 75 HA -0.13 0.20 1.00 -0.75 4.35 4.67 2pcfB1 LEU 75 HB2 -0.66 -0.02 -0.03 -0.04 1.64 0.89 2pcfB1 LEU 75 HB3 -0.26 -0.07 0.11 -0.04 1.64 1.39 2pcfB1 LEU 75 HG -0.16 0.06 -0.20 -0.04 1.64 1.30 2pcfB1 LEU 75 HD13 -0.30 0.00 -0.14 -0.04 0.93 0.45 2pcfB1 LEU 75 HD23 -0.28 -0.01 -0.16 -0.04 0.89 0.40 2pcfB1 ILE 76 H -0.01 0.81 0.34 -0.55 8.25 8.84 2pcfB1 ILE 76 HA -0.01 0.17 1.02 -0.75 4.18 4.61 2pcfB1 ILE 76 HB 0.15 -0.08 0.24 -0.04 1.89 2.17 2pcfB1 ILE 76 HG12 -0.06 -0.03 -0.12 -0.04 1.49 1.24 2pcfB1 ILE 76 HG13 -0.01 -0.05 -0.39 -0.04 1.21 0.73 2pcfB1 ILE 76 HG23 0.04 0.00 -0.08 -0.04 0.93 0.84 2pcfB1 ILE 76 HD13 -0.01 -0.02 -0.17 -0.04 0.88 0.64 2pcfB1 LEU 77 H -0.01 0.66 0.28 -0.55 8.37 8.75 2pcfB1 LEU 77 HA -0.11 0.13 0.85 -0.75 4.35 4.47 2pcfB1 LEU 77 HB2 0.03 0.10 0.03 -0.04 1.64 1.75 2pcfB1 LEU 77 HB3 -0.13 -0.02 0.08 -0.04 1.64 1.52 2pcfB1 LEU 77 HG -0.05 -0.14 -0.39 -0.04 1.64 1.02 2pcfB1 LEU 77 HD13 0.02 0.00 -0.22 -0.04 0.93 0.70 2pcfB1 LEU 77 HD23 -0.01 -0.01 -0.15 -0.04 0.89 0.67 2pcfB1 PRO 78 HA -0.01 0.07 0.48 -0.51 4.44 4.46 2pcfB1 PRO 78 HB2 -0.26 0.08 0.03 -0.04 2.28 2.09 2pcfB1 PRO 78 HB3 -0.08 0.04 0.14 -0.04 2.02 2.09 2pcfB1 PRO 78 HG2 -0.88 -0.02 -0.01 -0.04 2.03 1.08 2pcfB1 PRO 78 HG3 -0.51 0.04 0.02 -0.04 2.03 1.53 2pcfB1 PRO 78 HD2 -0.54 0.04 0.16 -0.04 3.68 3.30 2pcfB1 PRO 78 HD3 -0.32 0.29 0.20 -0.04 3.65 3.77 2pcfB1 GLU 79 H 0.00 0.09 0.17 -0.55 8.60 8.31 2pcfB1 GLU 79 HA 0.03 0.05 0.45 -0.75 4.29 4.07 2pcfB1 GLU 79 HB2 0.00 0.00 0.15 -0.04 2.09 2.21 2pcfB1 GLU 79 HB3 -0.00 -0.00 -0.00 -0.04 1.99 1.94 2pcfB1 GLU 79 HG2 0.02 0.00 0.06 -0.04 2.34 2.38 2pcfB1 GLU 79 HG3 0.02 0.01 0.08 -0.04 2.34 2.41 2pcfB1 GLY 80 H 0.02 0.17 0.08 -0.55 8.43 8.16 2pcfB1 GLY 80 HA2 -0.06 -0.05 0.31 -0.51 4.01 3.71 2pcfB1 GLY 80 HA3 -0.08 0.14 0.76 -0.51 4.01 4.33 2pcfB1 PHE 81 H 0.31 0.30 -0.46 -0.55 8.34 7.93 2pcfB1 PHE 81 HA 0.01 0.19 0.53 -0.75 4.62 4.59 2pcfB1 PHE 81 HB2 -0.01 0.17 0.05 -0.04 3.15 3.31 2pcfB1 PHE 81 HB3 0.06 -0.02 -0.08 -0.04 3.06 2.98 2pcfB1 PHE 81 HD2 0.12 0.02 -0.20 -0.04 7.28 7.18 2pcfB1 PHE 81 HE2 -0.19 -0.01 -0.10 -0.04 7.38 7.04 2pcfB1 PHE 81 HZ -0.07 -0.03 -0.08 -0.04 7.32 7.10 2pcfB1 GLU 82 H 0.03 0.34 0.25 -0.55 8.60 8.67 2pcfB1 GLU 82 HA 0.04 0.31 0.67 -0.75 4.29 4.56 2pcfB1 GLU 82 HB2 0.00 -0.05 0.09 -0.04 2.09 2.09 2pcfB1 GLU 82 HB3 0.01 0.01 -0.21 -0.04 1.99 1.76 2pcfB1 GLU 82 HG2 -0.04 0.10 -0.09 -0.04 2.34 2.27 2pcfB1 GLU 82 HG3 -0.03 -0.00 -0.22 -0.04 2.34 2.04 2pcfB1 LEU 83 H 0.00 0.18 0.12 -0.55 8.37 8.12 2pcfB1 LEU 83 HA -0.09 0.13 0.54 -0.75 4.35 4.17 2pcfB1 LEU 83 HB2 0.01 -0.02 0.07 -0.04 1.64 1.66 2pcfB1 LEU 83 HB3 0.01 -0.04 0.06 -0.04 1.64 1.63 2pcfB1 LEU 83 HG -0.08 0.19 -0.00 -0.04 1.64 1.71 2pcfB1 LEU 83 HD13 -0.29 -0.02 -0.02 -0.04 0.93 0.57 2pcfB1 LEU 83 HD23 0.16 -0.02 -0.02 -0.04 0.89 0.97 2pcfB1 ALA 84 H -0.13 0.65 0.30 -0.55 8.40 8.68 2pcfB1 ALA 84 HA -0.06 0.00 0.30 -0.75 4.34 3.84 2pcfB1 ALA 84 HB3 -0.09 -0.02 -0.21 -0.04 1.41 1.04 2pcfB1 PRO 85 HA 0.00 0.16 0.39 -0.51 4.44 4.48 2pcfB1 PRO 85 HB2 -0.00 -0.13 0.07 -0.04 2.28 2.17 2pcfB1 PRO 85 HB3 -0.01 0.08 0.12 -0.04 2.02 2.18 2pcfB1 PRO 85 HG2 -0.01 -0.08 0.03 -0.04 2.03 1.92 2pcfB1 PRO 85 HG3 -0.02 0.07 0.05 -0.04 2.03 2.10 2pcfB1 PRO 85 HD2 -0.03 0.05 0.12 -0.04 3.68 3.79 2pcfB1 PRO 85 HD3 -0.03 0.24 0.16 -0.04 3.65 3.99 2pcfB1 PRO 86 HA 0.01 0.17 0.38 -0.51 4.44 4.50 2pcfB1 PRO 86 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 2pcfB1 PRO 86 HB3 0.02 0.09 0.12 -0.04 2.02 2.20 2pcfB1 PRO 86 HG2 0.01 -0.02 0.09 -0.04 2.03 2.07 2pcfB1 PRO 86 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 2pcfB1 PRO 86 HD2 0.01 0.06 0.23 -0.04 3.68 3.93 2pcfB1 PRO 86 HD3 0.02 0.23 0.21 -0.04 3.65 4.07 2pcfB1 ASP 87 H 0.00 0.10 -0.20 -0.55 8.40 7.75 2pcfB1 ASP 87 HA 0.00 0.11 0.41 -0.75 4.63 4.40 2pcfB1 ASP 87 HB2 0.00 0.02 0.02 -0.04 2.71 2.71 2pcfB1 ASP 87 HB3 0.00 -0.01 0.06 -0.04 2.70 2.71 2pcfB1 ARG 88 H -0.00 0.18 -0.51 -0.55 8.46 7.57 2pcfB1 ARG 88 HA -0.00 0.11 0.57 -0.75 4.34 4.27 2pcfB1 ARG 88 HB2 -0.01 0.11 -0.04 -0.04 1.90 1.92 2pcfB1 ARG 88 HB3 -0.01 -0.04 0.05 -0.04 1.80 1.77 2pcfB1 ARG 88 HG2 -0.01 -0.11 -0.17 -0.04 1.67 1.34 2pcfB1 ARG 88 HG3 -0.01 0.01 -0.04 -0.04 1.67 1.59 2pcfB1 ARG 88 HD2 -0.00 0.03 -0.00 -0.04 3.22 3.20 2pcfB1 ARG 88 HD3 -0.00 -0.02 -0.05 -0.04 3.22 3.10 2pcfB1 ILE 89 H -0.00 0.25 -0.66 -0.55 8.25 7.29 2pcfB1 ILE 89 HA -0.01 0.01 0.61 -0.75 4.18 4.03 2pcfB1 ILE 89 HB 0.01 0.14 0.16 -0.04 1.89 2.16 2pcfB1 ILE 89 HG12 -0.02 -0.06 -0.14 -0.04 1.49 1.23 2pcfB1 ILE 89 HG13 -0.01 0.25 -0.19 -0.04 1.21 1.23 2pcfB1 ILE 89 HG23 0.01 -0.00 -0.19 -0.04 0.93 0.70 2pcfB1 ILE 89 HD13 0.03 0.02 -0.12 -0.04 0.88 0.76 2pcfB1 SER 90 H 0.00 0.13 0.13 -0.55 8.46 8.17 2pcfB1 SER 90 HA 0.01 0.18 0.41 -0.75 4.49 4.33 2pcfB1 SER 90 HB2 0.01 -0.10 0.12 -0.04 3.95 3.94 2pcfB1 SER 90 HB3 0.01 0.12 0.11 -0.04 3.93 4.13 2pcfB1 PRO 91 HA 0.01 0.18 0.47 -0.51 4.44 4.59 2pcfB1 PRO 91 HB2 0.01 0.03 0.02 -0.04 2.28 2.30 2pcfB1 PRO 91 HB3 0.01 0.10 0.12 -0.04 2.02 2.21 2pcfB1 PRO 91 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 2pcfB1 PRO 91 HG3 0.01 0.09 0.10 -0.04 2.03 2.18 2pcfB1 PRO 91 HD2 0.01 0.06 0.25 -0.04 3.68 3.95 2pcfB1 PRO 91 HD3 0.01 0.27 0.23 -0.04 3.65 4.12 2pcfB1 GLU 92 H 0.01 0.16 -0.16 -0.55 8.60 8.07 2pcfB1 GLU 92 HA 0.01 0.13 0.46 -0.75 4.29 4.13 2pcfB1 GLU 92 HB2 0.01 -0.02 0.05 -0.04 2.09 2.09 2pcfB1 GLU 92 HB3 0.01 0.06 0.01 -0.04 1.99 2.03 2pcfB1 GLU 92 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 2pcfB1 GLU 92 HG3 0.01 0.01 -0.00 -0.04 2.34 2.31 2pcfB1 MET 93 H 0.01 0.13 -0.52 -0.55 8.47 7.55 2pcfB1 MET 93 HA 0.02 0.17 0.70 -0.75 4.52 4.65 2pcfB1 MET 93 HB2 0.01 -0.07 -0.04 -0.04 2.15 2.01 2pcfB1 MET 93 HB3 0.01 0.12 -0.08 -0.04 2.03 2.03 2pcfB1 MET 93 HG2 0.01 -0.03 0.04 -0.04 2.63 2.62 2pcfB1 MET 93 HG3 0.01 -0.01 -0.07 -0.04 2.56 2.46 2pcfB1 MET 93 HE3 -0.00 -0.01 -0.19 -0.04 2.10 1.85 2pcfB1 LYS 94 H 0.02 0.06 -0.31 -0.55 8.42 7.64 2pcfB1 LYS 94 HA 0.03 0.11 0.41 -0.75 4.32 4.12 2pcfB1 LYS 94 HB2 0.02 0.12 0.09 -0.04 1.87 2.05 2pcfB1 LYS 94 HB3 0.02 0.01 0.09 -0.04 1.79 1.87 2pcfB1 LYS 94 HG2 0.02 -0.04 -0.03 -0.04 1.46 1.37 2pcfB1 LYS 94 HG3 0.02 0.04 0.06 -0.04 1.46 1.54 2pcfB1 LYS 94 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 2pcfB1 LYS 94 HD3 0.02 0.06 -0.08 -0.04 1.68 1.63 2pcfB1 LYS 94 HE2 0.01 -0.08 -0.07 -0.04 2.99 2.81 2pcfB1 LYS 94 HE3 0.01 -0.07 -0.02 -0.04 2.99 2.88 2pcfB1 GLU 95 H 0.02 0.28 -0.22 -0.55 8.60 8.13 2pcfB1 GLU 95 HA 0.02 0.15 0.50 -0.75 4.29 4.21 2pcfB1 GLU 95 HB2 0.01 -0.01 0.05 -0.04 2.09 2.09 2pcfB1 GLU 95 HB3 0.01 -0.01 0.07 -0.04 1.99 2.03 2pcfB1 GLU 95 HG2 0.01 0.06 0.02 -0.04 2.34 2.39 2pcfB1 GLU 95 HG3 0.02 0.06 -0.17 -0.04 2.34 2.20 2pcfB1 LYS 96 H 0.03 -0.00 -0.70 -0.55 8.42 7.19 2pcfB1 LYS 96 HA 0.03 0.07 0.44 -0.75 4.32 4.10 2pcfB1 LYS 96 HB2 0.03 -0.06 0.17 -0.04 1.87 1.96 2pcfB1 LYS 96 HB3 0.03 0.02 -0.07 -0.04 1.79 1.73 2pcfB1 LYS 96 HG2 0.02 -0.00 0.03 -0.04 1.46 1.47 2pcfB1 LYS 96 HG3 0.02 0.07 0.05 -0.04 1.46 1.55 2pcfB1 LYS 96 HD2 0.03 -0.00 -0.07 -0.04 1.69 1.61 2pcfB1 LYS 96 HD3 0.03 -0.00 -0.06 -0.04 1.68 1.60 2pcfB1 LYS 96 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.89 2pcfB1 LYS 96 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 2pcfB1 ILE 97 H 0.05 0.48 -0.20 -0.55 8.25 8.04 2pcfB1 ILE 97 HA 0.09 0.02 0.45 -0.75 4.18 3.98 2pcfB1 ILE 97 HB 0.18 -0.08 0.12 -0.04 1.89 2.08 2pcfB1 ILE 97 HG12 0.06 0.09 0.18 -0.04 1.49 1.77 2pcfB1 ILE 97 HG13 0.05 0.26 -0.19 -0.04 1.21 1.29 2pcfB1 ILE 97 HG23 0.07 0.07 0.04 -0.04 0.93 1.06 2pcfB1 ILE 97 HD13 0.10 -0.03 -0.03 -0.04 0.88 0.88 2pcfB1 GLY 98 H 0.07 0.15 -1.15 -0.55 8.43 6.96 2pcfB1 GLY 98 HA2 0.07 0.03 0.29 -0.51 4.01 3.89 2pcfB1 GLY 98 HA3 0.21 -0.07 0.37 -0.51 4.01 4.01 2pcfB1 ASN 99 H 0.05 0.09 0.20 -0.55 8.53 8.32 2pcfB1 ASN 99 HA -0.03 0.18 0.60 -0.75 4.76 4.75 2pcfB1 ASN 99 HB2 -0.03 -0.03 0.18 -0.04 2.88 2.96 2pcfB1 ASN 99 HB3 0.01 0.06 -0.10 -0.04 2.79 2.72 2pcfB1 ASN 99 HD21 -0.03 0.00 0.06 -0.04 7.03 7.02 2pcfB1 ASN 99 HD22 0.02 -0.04 -0.02 -0.04 7.74 7.67 2pcfB1 LEU 100 H -0.20 0.45 0.15 -0.55 8.37 8.22 2pcfB1 LEU 100 HA -0.36 0.03 0.61 -0.75 4.35 3.88 2pcfB1 LEU 100 HB2 -0.88 0.06 0.03 -0.04 1.64 0.81 2pcfB1 LEU 100 HB3 -0.69 -0.05 0.02 -0.04 1.64 0.88 2pcfB1 LEU 100 HG -0.43 -0.12 0.14 -0.04 1.64 1.20 2pcfB1 LEU 100 HD13 -0.34 0.01 0.02 -0.04 0.93 0.58 2pcfB1 LEU 100 HD23 -1.13 -0.01 0.00 -0.04 0.89 -0.29 2pcfB1 SER 101 H -0.37 0.12 0.17 -0.55 8.46 7.83 2pcfB1 SER 101 HA -0.25 0.20 0.96 -0.75 4.49 4.64 2pcfB1 SER 101 HB2 -0.09 0.04 -0.03 -0.04 3.95 3.82 2pcfB1 SER 101 HB3 -0.12 0.03 0.01 -0.04 3.93 3.80 2pcfB1 PHE 102 H -0.12 0.19 0.11 -0.55 8.34 7.97 2pcfB1 PHE 102 HA 0.06 0.20 0.79 -0.75 4.62 4.92 2pcfB1 PHE 102 HB2 0.06 -0.02 0.08 -0.04 3.15 3.23 2pcfB1 PHE 102 HB3 0.15 0.01 0.00 -0.04 3.06 3.17 2pcfB1 PHE 102 HD2 0.11 0.00 -0.05 -0.04 7.28 7.30 2pcfB1 PHE 102 HE2 -0.44 -0.01 -0.07 -0.04 7.38 6.82 2pcfB1 PHE 102 HZ -0.24 0.11 0.08 -0.04 7.32 7.23 2pcfB1 GLN 103 H 0.16 0.69 0.42 -0.55 8.47 9.20 2pcfB1 GLN 103 HA 0.08 0.18 1.03 -0.75 4.36 4.89 2pcfB1 GLN 103 HB2 0.04 -0.00 -0.05 -0.04 2.15 2.10 2pcfB1 GLN 103 HB3 0.02 -0.01 0.07 -0.04 2.02 2.05 2pcfB1 GLN 103 HG2 0.02 0.05 -0.27 -0.04 2.40 2.15 2pcfB1 GLN 103 HG3 -0.01 -0.03 -0.05 -0.04 2.39 2.26 2pcfB1 GLN 103 HE21 -0.04 -0.01 -0.04 -0.04 6.97 6.84 2pcfB1 GLN 103 HE22 -0.03 -0.04 -0.04 -0.04 7.69 7.54 2pcfB1 ASN 104 H 0.06 0.09 0.15 -0.55 8.53 8.27 2pcfB1 ASN 104 HA 0.10 0.27 0.82 -0.75 4.76 5.20 2pcfB1 ASN 104 HB2 0.05 -0.11 0.02 -0.04 2.88 2.80 2pcfB1 ASN 104 HB3 0.08 0.25 0.08 -0.04 2.79 3.16 2pcfB1 ASN 104 HD21 0.04 0.03 0.00 -0.04 7.03 7.07 2pcfB1 ASN 104 HD22 0.04 -0.03 0.04 -0.04 7.74 7.75 2pcfB1 TYR 105 H 0.20 0.60 0.30 -0.55 8.29 8.84 2pcfB1 TYR 105 HA 0.05 -0.01 0.32 -0.75 4.56 4.16 2pcfB1 TYR 105 HB2 0.04 -0.02 0.06 -0.04 3.06 3.09 2pcfB1 TYR 105 HB3 0.04 -0.06 0.18 -0.04 2.98 3.10 2pcfB1 TYR 105 HD2 0.05 0.01 -0.11 -0.04 7.15 7.05 2pcfB1 TYR 105 HE2 0.07 0.17 -0.11 -0.04 6.85 6.93 2pcfB1 ARG 106 H 0.18 0.20 0.06 -0.55 8.46 8.35 2pcfB1 ARG 106 HA 0.04 0.22 0.62 -0.75 4.34 4.47 2pcfB1 ARG 106 HB2 0.20 0.02 0.05 -0.04 1.90 2.13 2pcfB1 ARG 106 HB3 0.09 -0.21 0.06 -0.04 1.80 1.70 2pcfB1 ARG 106 HG2 0.06 -0.05 0.11 -0.04 1.67 1.75 2pcfB1 ARG 106 HG3 0.08 0.21 0.03 -0.04 1.67 1.95 2pcfB1 ARG 106 HD2 0.19 0.20 0.07 -0.04 3.22 3.64 2pcfB1 ARG 106 HD3 0.09 -0.13 0.03 -0.04 3.22 3.17 2pcfB1 PRO 107 HA 0.03 0.13 0.35 -0.51 4.44 4.43 2pcfB1 PRO 107 HB2 0.02 0.03 -0.01 -0.04 2.28 2.28 2pcfB1 PRO 107 HB3 0.02 0.05 0.10 -0.04 2.02 2.14 2pcfB1 PRO 107 HG2 0.02 0.01 0.07 -0.04 2.03 2.09 2pcfB1 PRO 107 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 2pcfB1 PRO 107 HD2 0.04 0.10 0.21 -0.04 3.68 3.99 2pcfB1 PRO 107 HD3 0.02 0.22 0.17 -0.04 3.65 4.02 2pcfB1 ASN 108 H 0.04 0.10 -0.29 -0.55 8.53 7.83 2pcfB1 ASN 108 HA 0.03 0.14 0.57 -0.75 4.76 4.74 2pcfB1 ASN 108 HB2 0.03 0.01 0.09 -0.04 2.88 2.96 2pcfB1 ASN 108 HB3 0.03 0.00 0.04 -0.04 2.79 2.82 2pcfB1 ASN 108 HD21 0.04 -0.02 0.03 -0.04 7.03 7.04 2pcfB1 ASN 108 HD22 0.05 0.08 0.00 -0.04 7.74 7.83 2pcfB1 LYS 109 H 0.07 0.22 -0.47 -0.55 8.42 7.69 2pcfB1 LYS 109 HA 0.04 0.17 0.89 -0.75 4.32 4.67 2pcfB1 LYS 109 HB2 0.13 -0.08 0.32 -0.04 1.87 2.20 2pcfB1 LYS 109 HB3 0.06 -0.00 0.16 -0.04 1.79 1.97 2pcfB1 LYS 109 HG2 0.08 -0.15 -0.12 -0.04 1.46 1.22 2pcfB1 LYS 109 HG3 0.12 0.14 0.05 -0.04 1.46 1.72 2pcfB1 LYS 109 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 2pcfB1 LYS 109 HD3 0.03 0.04 -0.10 -0.04 1.68 1.61 2pcfB1 LYS 109 HE2 0.05 -0.01 -0.06 -0.04 2.99 2.93 2pcfB1 LYS 109 HE3 0.02 0.05 -0.05 -0.04 2.99 2.98 2pcfB1 LYS 110 H 0.04 0.32 -0.09 -0.55 8.42 8.13 2pcfB1 LYS 110 HA 0.05 0.15 0.56 -0.75 4.32 4.33 2pcfB1 LYS 110 HB2 0.02 -0.01 0.04 -0.04 1.87 1.88 2pcfB1 LYS 110 HB3 0.02 -0.02 0.13 -0.04 1.79 1.88 2pcfB1 LYS 110 HG2 0.03 0.04 -0.02 -0.04 1.46 1.47 2pcfB1 LYS 110 HG3 0.03 0.04 -0.06 -0.04 1.46 1.42 2pcfB1 LYS 110 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 2pcfB1 LYS 110 HD3 0.01 -0.01 0.03 -0.04 1.68 1.66 2pcfB1 LYS 110 HE2 0.02 0.12 0.05 -0.04 2.99 3.14 2pcfB1 LYS 110 HE3 0.01 -0.05 0.02 -0.04 2.99 2.93 2pcfB1 ASN 111 H 0.04 -0.05 -0.39 -0.55 8.53 7.59 2pcfB1 ASN 111 HA 0.05 0.33 0.65 -0.75 4.76 5.04 2pcfB1 ASN 111 HB2 0.04 0.18 -0.11 -0.04 2.88 2.95 2pcfB1 ASN 111 HB3 0.05 -0.08 -0.01 -0.04 2.79 2.70 2pcfB1 ASN 111 HD21 0.01 0.22 -0.13 -0.04 7.03 7.10 2pcfB1 ASN 111 HD22 0.01 -0.08 -0.09 -0.04 7.74 7.54 2pcfB1 ILE 112 H 0.06 0.21 -0.32 -0.55 8.25 7.65 2pcfB1 ILE 112 HA 0.01 0.37 1.12 -0.75 4.18 4.93 2pcfB1 ILE 112 HB 0.12 -0.10 0.25 -0.04 1.89 2.11 2pcfB1 ILE 112 HG12 -0.04 0.09 -0.10 -0.04 1.49 1.40 2pcfB1 ILE 112 HG13 0.01 -0.17 -0.16 -0.04 1.21 0.85 2pcfB1 ILE 112 HG23 -0.11 0.01 -0.05 -0.04 0.93 0.74 2pcfB1 ILE 112 HD13 -0.10 -0.01 0.05 -0.04 0.88 0.78 2pcfB1 LEU 113 H 0.01 0.65 0.31 -0.55 8.37 8.79 2pcfB1 LEU 113 HA 0.12 0.34 1.08 -0.75 4.35 5.14 2pcfB1 LEU 113 HB2 -0.05 -0.07 0.05 -0.04 1.64 1.54 2pcfB1 LEU 113 HB3 0.16 0.01 -0.04 -0.04 1.64 1.74 2pcfB1 LEU 113 HG 0.04 -0.05 -0.56 -0.04 1.64 1.02 2pcfB1 LEU 113 HD13 -0.04 -0.01 -0.20 -0.04 0.93 0.63 2pcfB1 LEU 113 HD23 0.10 0.01 -0.17 -0.04 0.89 0.79 2pcfB1 VAL 114 H 0.17 0.75 0.36 -0.55 8.24 8.96 2pcfB1 VAL 114 HA 0.16 0.32 1.17 -0.75 4.13 5.03 2pcfB1 VAL 114 HB 0.11 -0.03 0.05 -0.04 2.12 2.21 2pcfB1 VAL 114 HG13 0.24 -0.01 -0.15 -0.04 0.97 1.01 2pcfB1 VAL 114 HG23 0.07 0.01 -0.18 -0.04 0.95 0.81 2pcfB1 ILE 115 H 0.17 0.51 0.40 -0.55 8.25 8.79 2pcfB1 ILE 115 HA 0.05 0.19 0.78 -0.75 4.18 4.45 2pcfB1 ILE 115 HB 0.37 0.05 -0.19 -0.04 1.89 2.08 2pcfB1 ILE 115 HG12 -0.10 -0.01 -0.16 -0.04 1.49 1.19 2pcfB1 ILE 115 HG13 -0.22 0.05 0.06 -0.04 1.21 1.05 2pcfB1 ILE 115 HG23 0.37 -0.00 -0.10 -0.04 0.93 1.16 2pcfB1 ILE 115 HD13 -0.36 -0.00 -0.12 -0.04 0.88 0.36 2pcfB1 GLY 116 H -0.04 0.16 0.12 -0.55 8.43 8.13 2pcfB1 GLY 116 HA2 0.00 -0.02 0.31 -0.51 4.01 3.80 2pcfB1 GLY 116 HA3 0.06 0.14 1.11 -0.51 4.01 4.81 2pcfB1 PRO 117 HA 0.08 0.21 0.40 -0.51 4.44 4.62 2pcfB1 PRO 117 HB2 0.15 0.01 -0.06 -0.04 2.28 2.35 2pcfB1 PRO 117 HB3 0.28 0.02 0.03 -0.04 2.02 2.32 2pcfB1 PRO 117 HG2 0.05 0.02 0.13 -0.04 2.03 2.19 2pcfB1 PRO 117 HG3 0.28 0.01 0.09 -0.04 2.03 2.38 2pcfB1 PRO 117 HD2 -0.01 0.10 0.28 -0.04 3.68 4.00 2pcfB1 PRO 117 HD3 0.16 0.04 0.29 -0.04 3.65 4.10 2pcfB1 VAL 118 H 0.03 0.70 0.39 -0.55 8.24 8.82 2pcfB1 VAL 118 HA 0.01 0.17 0.86 -0.75 4.13 4.41 2pcfB1 VAL 118 HB -0.09 0.04 0.11 -0.04 2.12 2.15 2pcfB1 VAL 118 HG13 -0.24 -0.04 -0.08 -0.04 0.97 0.58 2pcfB1 VAL 118 HG23 0.00 0.00 0.00 -0.04 0.95 0.92 2pcfB1 PRO 119 HA 0.07 0.08 0.48 -0.51 4.44 4.56 2pcfB1 PRO 119 HB2 0.07 -0.07 0.02 -0.04 2.28 2.26 2pcfB1 PRO 119 HB3 0.08 0.07 0.12 -0.04 2.02 2.24 2pcfB1 PRO 119 HG2 0.26 -0.01 0.10 -0.04 2.03 2.35 2pcfB1 PRO 119 HG3 0.16 0.09 0.09 -0.04 2.03 2.33 2pcfB1 PRO 119 HD2 0.29 0.13 0.24 -0.04 3.68 4.30 2pcfB1 PRO 119 HD3 0.11 0.19 0.22 -0.04 3.65 4.14 2pcfB1 GLY 120 H 0.04 0.43 0.36 -0.55 8.43 8.70 2pcfB1 GLY 120 HA2 0.04 0.15 0.31 -0.51 4.01 4.00 2pcfB1 GLY 120 HA3 -0.06 0.09 0.26 -0.51 4.01 3.79 2pcfB1 GLN 121 H 0.11 0.10 0.04 -0.55 8.47 8.18 2pcfB1 GLN 121 HA 0.14 0.08 0.34 -0.75 4.36 4.17 2pcfB1 GLN 121 HB2 0.05 -0.05 0.05 -0.04 2.15 2.16 2pcfB1 GLN 121 HB3 0.03 0.04 0.09 -0.04 2.02 2.13 2pcfB1 GLN 121 HG2 0.16 0.03 0.08 -0.04 2.40 2.63 2pcfB1 GLN 121 HG3 0.11 -0.04 0.12 -0.04 2.39 2.53 2pcfB1 GLN 121 HE21 0.07 0.13 0.08 -0.04 6.97 7.21 2pcfB1 GLN 121 HE22 0.03 -0.02 0.02 -0.04 7.69 7.67 2pcfB1 LYS 122 H 0.02 -0.02 -1.02 -0.55 8.42 6.84 2pcfB1 LYS 122 HA -0.19 0.19 0.88 -0.75 4.32 4.44 2pcfB1 LYS 122 HB2 -0.16 -0.01 0.04 -0.04 1.87 1.70 2pcfB1 LYS 122 HB3 -0.71 0.04 -0.04 -0.04 1.79 1.03 2pcfB1 LYS 122 HG2 -0.08 -0.03 -0.30 -0.04 1.46 1.02 2pcfB1 LYS 122 HG3 -0.05 -0.05 -0.06 -0.04 1.46 1.27 2pcfB1 LYS 122 HD2 -0.22 0.06 0.01 -0.04 1.69 1.49 2pcfB1 LYS 122 HD3 -0.08 -0.02 -0.03 -0.04 1.68 1.51 2pcfB1 LYS 122 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 2pcfB1 LYS 122 HE3 -0.09 0.02 -0.01 -0.04 2.99 2.87 2pcfB1 TYR 123 H 0.06 0.47 0.03 -0.55 8.29 8.30 2pcfB1 TYR 123 HA 0.02 0.25 0.81 -0.75 4.56 4.89 2pcfB1 TYR 123 HB2 0.01 0.03 0.08 -0.04 3.06 3.13 2pcfB1 TYR 123 HB3 0.00 -0.01 0.02 -0.04 2.98 2.95 2pcfB1 TYR 123 HD2 -0.02 0.08 0.02 -0.04 7.15 7.19 2pcfB1 TYR 123 HE2 -0.03 0.02 -0.04 -0.04 6.85 6.75 2pcfB1 SER 124 H 0.08 0.22 -0.29 -0.55 8.46 7.92 2pcfB1 SER 124 HA 0.17 0.13 0.49 -0.75 4.49 4.53 2pcfB1 SER 124 HB2 0.09 -0.05 0.00 -0.04 3.95 3.95 2pcfB1 SER 124 HB3 0.16 -0.02 -0.01 -0.04 3.93 4.02 2pcfB1 GLU 125 H 0.09 0.09 -0.18 -0.55 8.60 8.05 2pcfB1 GLU 125 HA 0.10 0.34 0.96 -0.75 4.29 4.93 2pcfB1 GLU 125 HB2 0.06 0.01 -0.12 -0.04 2.09 2.00 2pcfB1 GLU 125 HB3 0.05 -0.05 -0.10 -0.04 1.99 1.86 2pcfB1 GLU 125 HG2 0.04 -0.08 0.03 -0.04 2.34 2.29 2pcfB1 GLU 125 HG3 0.05 0.07 0.14 -0.04 2.34 2.55 2pcfB1 ILE 126 H 0.13 0.62 0.24 -0.55 8.25 8.69 2pcfB1 ILE 126 HA 0.05 0.19 0.90 -0.75 4.18 4.57 2pcfB1 ILE 126 HB 0.13 -0.05 -0.01 -0.04 1.89 1.92 2pcfB1 ILE 126 HG12 0.06 -0.01 -0.20 -0.04 1.49 1.31 2pcfB1 ILE 126 HG13 0.14 0.00 -0.51 -0.04 1.21 0.79 2pcfB1 ILE 126 HG23 -0.53 -0.00 -0.16 -0.04 0.93 0.20 2pcfB1 ILE 126 HD13 0.19 -0.01 -0.18 -0.04 0.88 0.83 2pcfB1 THR 127 H -0.09 0.23 0.08 -0.55 8.28 7.96 2pcfB1 THR 127 HA 0.04 0.26 0.97 -0.75 4.39 4.91 2pcfB1 THR 127 HB 0.00 0.01 -0.03 -0.04 4.32 4.26 2pcfB1 THR 127 HG23 0.02 -0.01 -0.25 -0.04 1.22 0.94 2pcfB1 PHE 128 H 0.22 0.67 0.24 -0.55 8.34 8.92 2pcfB1 PHE 128 HA -0.59 0.23 0.85 -0.75 4.62 4.35 2pcfB1 PHE 128 HB2 -0.15 -0.05 0.09 -0.04 3.15 3.00 2pcfB1 PHE 128 HB3 -0.36 0.03 -0.10 -0.04 3.06 2.59 2pcfB1 PHE 128 HD2 -0.13 0.15 -0.08 -0.04 7.28 7.18 2pcfB1 PHE 128 HE2 0.18 -0.01 -0.20 -0.04 7.38 7.32 2pcfB1 PHE 128 HZ 0.12 -0.01 -0.19 -0.04 7.32 7.20 2pcfB1 PRO 129 HA -0.19 0.17 0.63 -0.51 4.44 4.54 2pcfB1 PRO 129 HB2 -0.13 0.01 0.06 -0.04 2.28 2.18 2pcfB1 PRO 129 HB3 -0.10 -0.01 0.02 -0.04 2.02 1.90 2pcfB1 PRO 129 HG2 -0.20 0.05 0.15 -0.04 2.03 1.98 2pcfB1 PRO 129 HG3 -0.08 0.06 0.06 -0.04 2.03 2.04 2pcfB1 PRO 129 HD2 -0.88 0.05 0.19 -0.04 3.68 3.00 2pcfB1 PRO 129 HD3 -0.53 0.35 0.28 -0.04 3.65 3.71 2pcfB1 ILE 130 H -0.64 0.54 0.34 -0.55 8.25 7.94 2pcfB1 ILE 130 HA -0.25 0.24 1.04 -0.75 4.18 4.45 2pcfB1 ILE 130 HB -2.07 -0.06 -0.09 -0.04 1.89 -0.38 2pcfB1 ILE 130 HG12 -0.37 0.07 -0.25 -0.04 1.49 0.89 2pcfB1 ILE 130 HG13 -0.07 -0.02 -0.20 -0.04 1.21 0.89 2pcfB1 ILE 130 HG23 0.19 0.05 -0.15 -0.04 0.93 0.97 2pcfB1 ILE 130 HD13 -0.12 0.04 -0.41 -0.04 0.88 0.35 2pcfB1 LEU 131 H -0.10 0.69 0.26 -0.55 8.37 8.68 2pcfB1 LEU 131 HA -0.04 0.20 0.91 -0.75 4.35 4.67 2pcfB1 LEU 131 HB2 -0.07 -0.06 -0.11 -0.04 1.64 1.37 2pcfB1 LEU 131 HB3 -0.07 -0.02 -0.01 -0.04 1.64 1.51 2pcfB1 LEU 131 HG -0.05 0.17 -0.23 -0.04 1.64 1.48 2pcfB1 LEU 131 HD13 -0.02 -0.00 -0.24 -0.04 0.93 0.62 2pcfB1 LEU 131 HD23 -0.05 -0.02 -0.11 -0.04 0.89 0.67 2pcfB1 ALA 132 H 0.12 0.62 0.25 -0.55 8.40 8.84 2pcfB1 ALA 132 HA -0.80 0.07 0.49 -0.75 4.34 3.35 2pcfB1 ALA 132 HB3 0.03 -0.02 0.07 -0.04 1.41 1.45 2pcfB1 PRO 133 HA -0.23 0.14 0.41 -0.51 4.44 4.25 2pcfB1 PRO 133 HB2 -0.25 -0.01 -0.11 -0.04 2.28 1.87 2pcfB1 PRO 133 HB3 -0.28 0.16 -0.04 -0.04 2.02 1.82 2pcfB1 PRO 133 HG2 -0.40 0.01 -0.11 -0.04 2.03 1.48 2pcfB1 PRO 133 HG3 -0.56 0.04 -0.17 -0.04 2.03 1.29 2pcfB1 PRO 133 HD2 -1.21 0.08 0.10 -0.04 3.68 2.61 2pcfB1 PRO 133 HD3 -2.35 0.20 0.10 -0.04 3.65 1.55 2pcfB1 ASP 134 H -0.15 0.23 0.09 -0.55 8.40 8.02 2pcfB1 ASP 134 HA -0.10 0.22 0.85 -0.75 4.63 4.85 2pcfB1 ASP 134 HB2 -0.06 0.07 -0.09 -0.04 2.71 2.59 2pcfB1 ASP 134 HB3 -0.07 -0.03 0.03 -0.04 2.70 2.59 2pcfB1 PRO 135 HA -0.26 0.32 0.45 -0.51 4.44 4.44 2pcfB1 PRO 135 HB2 -0.29 0.04 -0.01 -0.04 2.28 1.98 2pcfB1 PRO 135 HB3 -0.56 0.08 -0.08 -0.04 2.02 1.42 2pcfB1 PRO 135 HG2 -0.21 -0.02 0.08 -0.04 2.03 1.84 2pcfB1 PRO 135 HG3 -1.76 0.08 -0.03 -0.04 2.03 0.28 2pcfB1 PRO 135 HD2 -0.07 0.08 0.20 -0.04 3.68 3.85 2pcfB1 PRO 135 HD3 -0.27 0.29 0.07 -0.04 3.65 3.70 2pcfB1 ALA 136 H -0.06 0.16 -0.05 -0.55 8.40 7.91 2pcfB1 ALA 136 HA -0.01 0.11 0.35 -0.75 4.34 4.03 2pcfB1 ALA 136 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 2pcfB1 THR 137 H -0.08 0.02 -1.37 -0.55 8.28 6.30 2pcfB1 THR 137 HA -0.03 0.17 0.79 -0.75 4.39 4.56 2pcfB1 THR 137 HB -0.07 0.07 -0.01 -0.04 4.32 4.27 2pcfB1 THR 137 HG23 -0.03 -0.00 0.07 -0.04 1.22 1.21 2pcfB1 ASN 138 H -0.10 0.37 -0.10 -0.55 8.53 8.16 2pcfB1 ASN 138 HA -0.07 0.07 0.73 -0.75 4.76 4.74 2pcfB1 ASN 138 HB2 -0.11 0.05 -0.13 -0.04 2.88 2.65 2pcfB1 ASN 138 HB3 -0.15 -0.07 0.19 -0.04 2.79 2.72 2pcfB1 ASN 138 HD21 -0.08 0.04 0.02 -0.04 7.03 6.97 2pcfB1 ASN 138 HD22 -0.06 -0.01 0.02 -0.04 7.74 7.65 2pcfB1 LYS 139 H -0.05 0.16 0.08 -0.55 8.42 8.05 2pcfB1 LYS 139 HA -0.04 0.16 0.43 -0.75 4.32 4.11 2pcfB1 LYS 139 HB2 -0.01 -0.04 0.10 -0.04 1.87 1.88 2pcfB1 LYS 139 HB3 0.03 0.02 0.10 -0.04 1.79 1.90 2pcfB1 LYS 139 HG2 0.02 0.04 0.04 -0.04 1.46 1.52 2pcfB1 LYS 139 HG3 -0.01 -0.00 -0.01 -0.04 1.46 1.40 2pcfB1 LYS 139 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 2pcfB1 LYS 139 HD3 0.02 -0.00 0.02 -0.04 1.68 1.68 2pcfB1 LYS 139 HE2 0.02 0.00 -0.00 -0.04 2.99 2.97 2pcfB1 LYS 139 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2pcfB1 ASP 140 H -0.13 -0.02 -0.54 -0.55 8.40 7.16 2pcfB1 ASP 140 HA 0.03 0.17 0.72 -0.75 4.63 4.80 2pcfB1 ASP 140 HB2 -0.06 -0.06 0.01 -0.04 2.71 2.56 2pcfB1 ASP 140 HB3 -0.03 0.02 -0.02 -0.04 2.70 2.64 2pcfB1 VAL 141 H -0.33 0.15 -0.09 -0.55 8.24 7.43 2pcfB1 VAL 141 HA -0.23 0.15 0.71 -0.75 4.13 4.00 2pcfB1 VAL 141 HB -0.27 0.03 -0.02 -0.04 2.12 1.82 2pcfB1 VAL 141 HG13 -0.22 0.01 -0.16 -0.04 0.97 0.56 2pcfB1 VAL 141 HG23 -0.17 -0.00 -0.05 -0.04 0.95 0.69 2pcfB1 HIS 142 H 0.04 0.25 0.14 -0.55 8.41 8.30 2pcfB1 HIS 142 HA -0.21 0.12 0.76 -0.75 4.63 4.55 2pcfB1 HIS 142 HB2 0.11 0.01 -0.19 -0.04 3.26 3.16 2pcfB1 HIS 142 HB3 0.03 -0.05 0.02 -0.04 3.20 3.16 2pcfB1 HIS 142 HD2 0.09 0.02 -0.20 -0.04 6.97 6.83 2pcfB1 HIS 142 HE1 -0.00 0.04 -0.05 -0.04 7.75 7.69 2pcfB1 PHE 143 H 0.01 0.10 0.10 -0.55 8.34 8.00 2pcfB1 PHE 143 HA 0.15 0.14 0.54 -0.75 4.62 4.69 2pcfB1 PHE 143 HB2 0.07 -0.06 0.19 -0.04 3.15 3.31 2pcfB1 PHE 143 HB3 0.06 0.08 0.08 -0.04 3.06 3.24 2pcfB1 PHE 143 HD2 0.06 0.10 -0.27 -0.04 7.28 7.13 2pcfB1 PHE 143 HE2 0.03 0.07 -0.10 -0.04 7.38 7.34 2pcfB1 PHE 143 HZ 0.02 -0.03 0.03 -0.04 7.32 7.30 2pcfB1 LEU 144 H 0.31 0.30 0.42 -0.55 8.37 8.85 2pcfB1 LEU 144 HA 0.02 0.02 0.43 -0.75 4.35 4.07 2pcfB1 LEU 144 HB2 0.01 -0.01 -0.55 -0.04 1.64 1.04 2pcfB1 LEU 144 HB3 -0.43 0.08 -0.02 -0.04 1.64 1.23 2pcfB1 LEU 144 HG 0.04 0.31 0.36 -0.04 1.64 2.30 2pcfB1 LEU 144 HD13 -0.00 -0.04 -0.06 -0.04 0.93 0.79 2pcfB1 LEU 144 HD23 -0.09 -0.02 0.12 -0.04 0.89 0.86 2pcfB1 LYS 145 H -0.18 0.11 0.18 -0.55 8.42 7.97 2pcfB1 LYS 145 HA -0.06 0.30 0.87 -0.75 4.32 4.67 2pcfB1 LYS 145 HB2 -0.12 -0.05 0.18 -0.04 1.87 1.83 2pcfB1 LYS 145 HB3 -0.10 0.03 -0.01 -0.04 1.79 1.67 2pcfB1 LYS 145 HG2 -0.05 0.06 -0.06 -0.04 1.46 1.37 2pcfB1 LYS 145 HG3 -0.04 -0.07 -0.06 -0.04 1.46 1.25 2pcfB1 LYS 145 HD2 -0.05 -0.03 0.02 -0.04 1.69 1.59 2pcfB1 LYS 145 HD3 -0.05 0.00 -0.00 -0.04 1.68 1.59 2pcfB1 LYS 145 HE2 -0.03 0.02 -0.05 -0.04 2.99 2.90 2pcfB1 LYS 145 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 2pcfB1 TYR 146 H 0.01 0.61 0.45 -0.55 8.29 8.82 2pcfB1 TYR 146 HA -0.05 0.18 0.97 -0.75 4.56 4.91 2pcfB1 TYR 146 HB2 -0.17 -0.03 0.11 -0.04 3.06 2.92 2pcfB1 TYR 146 HB3 -0.15 0.08 0.08 -0.04 2.98 2.95 2pcfB1 TYR 146 HD2 0.02 0.02 0.03 -0.04 7.15 7.18 2pcfB1 TYR 146 HE2 0.08 0.10 0.05 -0.04 6.85 7.03 2pcfB1 PRO 147 HA -0.21 0.19 0.71 -0.51 4.44 4.61 2pcfB1 PRO 147 HB2 -0.39 0.04 -0.06 -0.04 2.28 1.83 2pcfB1 PRO 147 HB3 -0.09 0.00 0.08 -0.04 2.02 1.97 2pcfB1 PRO 147 HG2 0.14 0.03 0.07 -0.04 2.03 2.22 2pcfB1 PRO 147 HG3 0.09 0.02 0.08 -0.04 2.03 2.18 2pcfB1 PRO 147 HD2 0.19 0.08 0.27 -0.04 3.68 4.18 2pcfB1 PRO 147 HD3 0.04 0.19 0.28 -0.04 3.65 4.11 2pcfB1 ILE 148 H -0.45 0.52 0.39 -0.55 8.25 8.17 2pcfB1 ILE 148 HA -0.24 0.31 0.96 -0.75 4.18 4.46 2pcfB1 ILE 148 HB -0.19 -0.09 -0.01 -0.04 1.89 1.55 2pcfB1 ILE 148 HG12 -0.22 0.02 -0.12 -0.04 1.49 1.13 2pcfB1 ILE 148 HG13 -0.23 -0.01 -0.66 -0.04 1.21 0.27 2pcfB1 ILE 148 HG23 -0.11 -0.00 -0.25 -0.04 0.93 0.53 2pcfB1 ILE 148 HD13 -0.17 -0.02 -0.27 -0.04 0.88 0.38 2pcfB1 TYR 149 H -0.04 0.66 0.30 -0.55 8.29 8.66 2pcfB1 TYR 149 HA -0.04 0.27 1.10 -0.75 4.56 5.14 2pcfB1 TYR 149 HB2 -0.04 -0.04 0.13 -0.04 3.06 3.07 2pcfB1 TYR 149 HB3 -0.03 0.02 0.08 -0.04 2.98 3.01 2pcfB1 TYR 149 HD2 -0.03 0.10 0.00 -0.04 7.15 7.18 2pcfB1 TYR 149 HE2 -0.02 0.00 -0.07 -0.04 6.85 6.72 2pcfB1 VAL 150 H 0.07 0.48 0.29 -0.55 8.24 8.53 2pcfB1 VAL 150 HA -0.01 0.38 1.16 -0.75 4.13 4.91 2pcfB1 VAL 150 HB -0.05 -0.00 -0.30 -0.04 2.12 1.73 2pcfB1 VAL 150 HG13 -0.03 -0.00 -0.22 -0.04 0.97 0.68 2pcfB1 VAL 150 HG23 -0.05 0.01 -0.18 -0.04 0.95 0.69 2pcfB1 GLY 151 H 0.03 0.49 0.37 -0.55 8.43 8.77 2pcfB1 GLY 151 HA2 -0.16 0.30 1.16 -0.51 4.01 4.80 2pcfB1 GLY 151 HA3 0.28 -0.08 0.41 -0.51 4.01 4.11 2pcfB1 GLY 152 H -0.60 0.62 0.32 -0.55 8.43 8.22 2pcfB1 GLY 152 HA2 0.04 0.24 1.10 -0.51 4.01 4.87 2pcfB1 GLY 152 HA3 -0.07 0.03 0.32 -0.51 4.01 3.77 2pcfB1 ASN 153 H 0.06 0.53 0.35 -0.55 8.53 8.93 2pcfB1 ASN 153 HA 0.08 0.39 1.17 -0.75 4.76 5.64 2pcfB1 ASN 153 HB2 0.25 -0.06 -0.17 -0.04 2.88 2.86 2pcfB1 ASN 153 HB3 -0.10 -0.07 -0.01 -0.04 2.79 2.56 2pcfB1 ASN 153 HD21 0.21 0.04 -0.23 -0.04 7.03 7.00 2pcfB1 ASN 153 HD22 0.06 -0.06 -0.29 -0.04 7.74 7.41 2pcfB1 ARG 154 H -0.01 0.45 0.23 -0.55 8.46 8.58 2pcfB1 ARG 154 HA -0.08 0.37 1.00 -0.75 4.34 4.88 2pcfB1 ARG 154 HB2 -0.27 -0.07 -0.05 -0.04 1.90 1.47 2pcfB1 ARG 154 HB3 -0.08 0.08 -0.23 -0.04 1.80 1.53 2pcfB1 ARG 154 HG2 -0.05 -0.18 0.20 -0.04 1.67 1.60 2pcfB1 ARG 154 HG3 -0.09 0.03 -0.08 -0.04 1.67 1.49 2pcfB1 ARG 154 HD2 -0.01 0.07 0.14 -0.04 3.22 3.38 2pcfB1 ARG 154 HD3 0.02 -0.11 0.06 -0.04 3.22 3.15 2pcfB1 GLY 155 H -0.07 0.43 0.24 -0.55 8.43 8.49 2pcfB1 GLY 155 HA2 -0.02 -0.08 0.40 -0.51 4.01 3.79 2pcfB1 GLY 155 HA3 0.00 0.18 0.98 -0.51 4.01 4.66 2pcfB1 ARG 156 H 0.01 0.07 0.15 -0.55 8.46 8.13 2pcfB1 ARG 156 HA -0.03 0.05 0.53 -0.75 4.34 4.14 2pcfB1 ARG 156 HB2 0.00 0.03 0.11 -0.04 1.90 2.00 2pcfB1 ARG 156 HB3 -0.01 0.04 0.08 -0.04 1.80 1.86 2pcfB1 ARG 156 HG2 0.01 -0.06 -0.02 -0.04 1.67 1.56 2pcfB1 ARG 156 HG3 0.02 0.02 0.01 -0.04 1.67 1.69 2pcfB1 ARG 156 HD2 0.07 0.02 0.04 -0.04 3.22 3.31 2pcfB1 ARG 156 HD3 0.07 -0.06 0.01 -0.04 3.22 3.20 2pcfB1 GLY 157 H -0.12 0.07 0.12 -0.55 8.43 7.95 2pcfB1 GLY 157 HA2 -0.33 0.08 0.44 -0.51 4.01 3.69 2pcfB1 GLY 157 HA3 -0.63 0.05 0.23 -0.51 4.01 3.15 2pcfB1 GLN 158 H -0.28 0.48 0.28 -0.55 8.47 8.41 2pcfB1 GLN 158 HA -0.15 0.07 0.70 -0.75 4.36 4.23 2pcfB1 GLN 158 HB2 -0.12 0.07 0.16 -0.04 2.15 2.23 2pcfB1 GLN 158 HB3 -0.09 -0.06 0.02 -0.04 2.02 1.85 2pcfB1 GLN 158 HG2 -0.04 -0.10 0.07 -0.04 2.40 2.29 2pcfB1 GLN 158 HG3 -0.06 0.28 -0.14 -0.04 2.39 2.44 2pcfB1 GLN 158 HE21 -0.05 0.20 -0.15 -0.04 6.97 6.93 2pcfB1 GLN 158 HE22 -0.00 -0.08 0.02 -0.04 7.69 7.59 2pcfB1 ILE 159 H -0.27 0.14 0.18 -0.55 8.25 7.75 2pcfB1 ILE 159 HA -0.17 0.25 0.92 -0.75 4.18 4.42 2pcfB1 ILE 159 HB -0.15 -0.04 0.11 -0.04 1.89 1.76 2pcfB1 ILE 159 HG12 -0.09 0.03 -0.12 -0.04 1.49 1.26 2pcfB1 ILE 159 HG13 -0.12 -0.17 -0.23 -0.04 1.21 0.65 2pcfB1 ILE 159 HG23 -0.08 0.07 -0.13 -0.04 0.93 0.74 2pcfB1 ILE 159 HD13 -0.07 0.03 0.05 -0.04 0.88 0.84 2pcfB1 TYR 160 H -0.04 0.60 0.16 -0.55 8.29 8.45 2pcfB1 TYR 160 HA -0.26 0.17 0.57 -0.75 4.56 4.28 2pcfB1 TYR 160 HB2 -0.08 -0.03 0.12 -0.04 3.06 3.03 2pcfB1 TYR 160 HB3 -0.13 -0.06 0.15 -0.04 2.98 2.90 2pcfB1 TYR 160 HD2 -0.02 0.07 -0.20 -0.04 7.15 6.96 2pcfB1 TYR 160 HE2 0.11 -0.00 -0.09 -0.04 6.85 6.83 2pcfB1 PRO 161 HA -0.21 0.17 0.38 -0.51 4.44 4.27 2pcfB1 PRO 161 HB2 -0.10 0.06 -0.03 -0.04 2.28 2.18 2pcfB1 PRO 161 HB3 -0.37 0.07 0.07 -0.04 2.02 1.75 2pcfB1 PRO 161 HG2 -0.07 0.02 0.04 -0.04 2.03 1.98 2pcfB1 PRO 161 HG3 -0.26 0.07 0.05 -0.04 2.03 1.85 2pcfB1 PRO 161 HD2 -0.01 0.06 0.20 -0.04 3.68 3.88 2pcfB1 PRO 161 HD3 -0.65 0.19 0.17 -0.04 3.65 3.33 2pcfB1 ASP 162 H -0.03 0.04 -0.25 -0.55 8.40 7.61 2pcfB1 ASP 162 HA -0.03 0.22 0.65 -0.75 4.63 4.71 2pcfB1 ASP 162 HB2 -0.02 0.03 0.06 -0.04 2.71 2.74 2pcfB1 ASP 162 HB3 -0.02 0.04 0.04 -0.04 2.70 2.71 2pcfB1 GLY 163 H -0.02 0.25 -0.46 -0.55 8.43 7.65 2pcfB1 GLY 163 HA2 -0.03 0.08 0.21 -0.51 4.01 3.76 2pcfB1 GLY 163 HA3 -0.02 0.17 0.69 -0.51 4.01 4.34 2pcfB1 SER 164 H 0.05 -0.10 -0.19 -0.55 8.46 7.67 2pcfB1 SER 164 HA 0.03 0.12 0.60 -0.75 4.49 4.49 2pcfB1 SER 164 HB2 0.14 -0.13 0.04 -0.04 3.95 3.96 2pcfB1 SER 164 HB3 0.12 0.16 -0.00 -0.04 3.93 4.17 2pcfB1 LYS 165 H 0.03 0.09 0.21 -0.55 8.42 8.19 2pcfB1 LYS 165 HA -0.06 0.28 0.78 -0.75 4.32 4.57 2pcfB1 LYS 165 HB2 -0.08 -0.08 0.14 -0.04 1.87 1.80 2pcfB1 LYS 165 HB3 -0.06 0.13 0.07 -0.04 1.79 1.90 2pcfB1 LYS 165 HG2 -0.09 0.05 0.01 -0.04 1.46 1.39 2pcfB1 LYS 165 HG3 -0.08 -0.02 0.02 -0.04 1.46 1.35 2pcfB1 LYS 165 HD2 -0.20 -0.06 0.05 -0.04 1.69 1.44 2pcfB1 LYS 165 HD3 -0.20 0.08 0.02 -0.04 1.68 1.54 2pcfB1 LYS 165 HE2 -0.09 0.00 -0.01 -0.04 2.99 2.85 2pcfB1 LYS 165 HE3 -0.10 -0.02 0.01 -0.04 2.99 2.84 2pcfB1 SER 166 H -0.09 0.53 0.26 -0.55 8.46 8.61 2pcfB1 SER 166 HA 0.32 0.16 0.72 -0.75 4.49 4.94 2pcfB1 SER 166 HB2 0.01 -0.13 0.12 -0.04 3.95 3.91 2pcfB1 SER 166 HB3 -0.64 0.03 -0.13 -0.04 3.93 3.14 2pcfB1 ASN 167 H 0.13 0.16 0.09 -0.55 8.53 8.36 2pcfB1 ASN 167 HA 0.19 0.17 0.58 -0.75 4.76 4.95 2pcfB1 ASN 167 HB2 0.06 0.10 0.10 -0.04 2.88 3.09 2pcfB1 ASN 167 HB3 0.09 -0.04 0.05 -0.04 2.79 2.84 2pcfB1 ASN 167 HD21 0.05 0.01 -0.23 -0.04 7.03 6.82 2pcfB1 ASN 167 HD22 0.06 0.08 -0.38 -0.04 7.74 7.45 2pcfB1 ASN 168 H 0.03 0.02 -0.61 -0.55 8.53 7.42 2pcfB1 ASN 168 HA 0.04 0.19 0.66 -0.75 4.76 4.89 2pcfB1 ASN 168 HB2 0.01 -0.06 -0.03 -0.04 2.88 2.76 2pcfB1 ASN 168 HB3 -0.03 0.13 -0.04 -0.04 2.79 2.81 2pcfB1 ASN 168 HD21 0.03 0.13 0.07 -0.04 7.03 7.22 2pcfB1 ASN 168 HD22 0.02 -0.17 0.15 -0.04 7.74 7.70 2pcfB1 THR 169 H 0.09 0.31 -0.53 -0.55 8.28 7.60 2pcfB1 THR 169 HA 0.02 0.07 0.59 -0.75 4.39 4.32 2pcfB1 THR 169 HB -0.03 0.01 -0.17 -0.04 4.32 4.09 2pcfB1 THR 169 HG23 0.01 0.01 -0.14 -0.04 1.22 1.06 2pcfB1 VAL 170 H 0.02 0.10 0.11 -0.55 8.24 7.91 2pcfB1 VAL 170 HA 0.09 0.19 0.45 -0.75 4.13 4.11 2pcfB1 VAL 170 HB 0.01 -0.01 -0.04 -0.04 2.12 2.04 2pcfB1 VAL 170 HG13 0.04 0.05 -0.10 -0.04 0.97 0.92 2pcfB1 VAL 170 HG23 0.02 -0.01 0.01 -0.04 0.95 0.93 2pcfB1 TYR 171 H 0.18 0.14 0.13 -0.55 8.29 8.19 2pcfB1 TYR 171 HA 0.01 0.19 0.84 -0.75 4.56 4.85 2pcfB1 TYR 171 HB2 0.02 -0.01 0.09 -0.04 3.06 3.12 2pcfB1 TYR 171 HB3 0.02 -0.04 -0.06 -0.04 2.98 2.85 2pcfB1 TYR 171 HD2 0.02 0.01 -0.17 -0.04 7.15 6.97 2pcfB1 TYR 171 HE2 0.03 0.09 0.02 -0.04 6.85 6.95 2pcfB1 ASN 172 H -0.10 0.22 0.08 -0.55 8.53 8.18 2pcfB1 ASN 172 HA 0.02 0.19 0.77 -0.75 4.76 4.99 2pcfB1 ASN 172 HB2 -0.04 -0.03 -0.00 -0.04 2.88 2.76 2pcfB1 ASN 172 HB3 -0.01 -0.01 -0.17 -0.04 2.79 2.57 2pcfB1 ASN 172 HD21 -0.05 -0.01 -0.07 -0.04 7.03 6.87 2pcfB1 ASN 172 HD22 -0.02 -0.02 -0.11 -0.04 7.74 7.54 2pcfB1 ALA 173 H 0.02 0.74 0.06 -0.55 8.40 8.68 2pcfB1 ALA 173 HA 0.04 -0.01 0.37 -0.75 4.34 3.98 2pcfB1 ALA 173 HB3 0.02 0.04 0.02 -0.04 1.41 1.44 2pcfB1 THR 174 H 0.02 0.14 0.15 -0.55 8.28 8.05 2pcfB1 THR 174 HA -0.00 0.14 0.50 -0.75 4.39 4.27 2pcfB1 THR 174 HB 0.01 0.00 0.12 -0.04 4.32 4.41 2pcfB1 THR 174 HG23 0.01 0.03 0.04 -0.04 1.22 1.26 2pcfB1 ALA 175 H 0.01 0.09 -0.48 -0.55 8.40 7.48 2pcfB1 ALA 175 HA 0.00 0.06 0.48 -0.75 4.34 4.12 2pcfB1 ALA 175 HB3 0.01 0.01 -0.20 -0.04 1.41 1.19 2pcfB1 GLY 176 H 0.00 0.08 0.05 -0.55 8.43 8.01 2pcfB1 GLY 176 HA2 0.00 0.24 0.16 -0.51 4.01 3.91 2pcfB1 GLY 176 HA3 0.00 -0.07 0.35 -0.51 4.01 3.78 2pcfB1 GLY 177 H 0.00 0.59 0.35 -0.55 8.43 8.83 2pcfB1 GLY 177 HA2 0.00 -0.08 0.38 -0.51 4.01 3.81 2pcfB1 GLY 177 HA3 0.00 0.20 0.73 -0.51 4.01 4.43 2pcfB1 ILE 178 H 0.00 0.37 0.29 -0.55 8.25 8.37 2pcfB1 ILE 178 HA 0.00 0.37 1.05 -0.75 4.18 4.86 2pcfB1 ILE 178 HB 0.00 -0.03 -0.04 -0.04 1.89 1.78 2pcfB1 ILE 178 HG12 0.00 0.05 -0.26 -0.04 1.49 1.23 2pcfB1 ILE 178 HG13 0.00 0.09 -0.36 -0.04 1.21 0.90 2pcfB1 ILE 178 HG23 0.00 0.01 0.04 -0.04 0.93 0.94 2pcfB1 ILE 178 HD13 0.00 0.01 -0.07 -0.04 0.88 0.78 2pcfB1 ILE 179 H 0.00 0.64 0.27 -0.55 8.25 8.61 2pcfB1 ILE 179 HA 0.01 0.18 0.68 -0.75 4.18 4.29 2pcfB1 ILE 179 HB -0.00 -0.13 0.25 -0.04 1.89 1.97 2pcfB1 ILE 179 HG12 0.00 -0.00 -0.09 -0.04 1.49 1.35 2pcfB1 ILE 179 HG13 0.00 0.04 0.01 -0.04 1.21 1.23 2pcfB1 ILE 179 HG23 0.00 -0.00 -0.19 -0.04 0.93 0.70 2pcfB1 ILE 179 HD13 -0.01 0.02 -0.08 -0.04 0.88 0.77 2pcfB1 SER 180 H 0.01 0.61 0.43 -0.55 8.46 8.96 2pcfB1 SER 180 HA 0.00 0.12 0.71 -0.75 4.49 4.57 2pcfB1 SER 180 HB2 0.01 -0.00 0.02 -0.04 3.95 3.93 2pcfB1 SER 180 HB3 0.01 0.00 0.05 -0.04 3.93 3.94 2pcfB1 LYS 181 H 0.01 0.24 0.23 -0.55 8.42 8.35 2pcfB1 LYS 181 HA 0.01 0.14 0.64 -0.75 4.32 4.36 2pcfB1 LYS 181 HB2 0.01 0.03 -0.33 -0.04 1.87 1.54 2pcfB1 LYS 181 HB3 0.02 -0.04 -0.07 -0.04 1.79 1.65 2pcfB1 LYS 181 HG2 0.02 -0.12 0.06 -0.04 1.46 1.37 2pcfB1 LYS 181 HG3 0.01 0.08 0.06 -0.04 1.46 1.57 2pcfB1 LYS 181 HD2 0.02 -0.04 -0.13 -0.04 1.69 1.50 2pcfB1 LYS 181 HD3 0.02 0.02 -0.08 -0.04 1.68 1.60 2pcfB1 LYS 181 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2pcfB1 LYS 181 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 2pcfB1 ILE 182 H 0.02 0.23 0.08 -0.55 8.25 8.02 2pcfB1 ILE 182 HA 0.04 0.23 0.98 -0.75 4.18 4.67 2pcfB1 ILE 182 HB 0.01 -0.02 0.15 -0.04 1.89 1.99 2pcfB1 ILE 182 HG12 -0.01 0.05 -0.13 -0.04 1.49 1.36 2pcfB1 ILE 182 HG13 0.00 -0.13 -0.55 -0.04 1.21 0.49 2pcfB1 ILE 182 HG23 0.01 0.01 -0.13 -0.04 0.93 0.78 2pcfB1 ILE 182 HD13 -0.03 0.01 -0.22 -0.04 0.88 0.60 2pcfB1 LEU 183 H 0.06 0.74 0.22 -0.55 8.37 8.85 2pcfB1 LEU 183 HA 0.05 0.09 0.67 -0.75 4.35 4.40 2pcfB1 LEU 183 HB2 0.03 -0.02 0.06 -0.04 1.64 1.67 2pcfB1 LEU 183 HB3 0.03 -0.08 0.20 -0.04 1.64 1.75 2pcfB1 LEU 183 HG 0.01 0.15 -0.23 -0.04 1.64 1.54 2pcfB1 LEU 183 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 2pcfB1 LEU 183 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.76 2pcfB1 ARG 184 H 0.08 0.19 0.20 -0.55 8.46 8.37 2pcfB1 ARG 184 HA 0.15 0.08 0.54 -0.75 4.34 4.35 2pcfB1 ARG 184 HB2 0.06 -0.04 0.18 -0.04 1.90 2.05 2pcfB1 ARG 184 HB3 0.05 0.08 0.05 -0.04 1.80 1.94 2pcfB1 ARG 184 HG2 0.42 0.02 0.04 -0.04 1.67 2.12 2pcfB1 ARG 184 HG3 0.19 -0.01 0.02 -0.04 1.67 1.84 2pcfB1 ARG 184 HD2 0.07 -0.01 0.08 -0.04 3.22 3.31 2pcfB1 ARG 184 HD3 0.09 0.01 0.04 -0.04 3.22 3.32 2pcfB1 LYS 185 H -0.35 0.64 0.24 -0.55 8.42 8.38 2pcfB1 LYS 185 HA -0.08 -0.01 0.35 -0.75 4.32 3.83 2pcfB1 LYS 185 HB2 -0.29 0.13 -0.58 -0.04 1.87 1.09 2pcfB1 LYS 185 HB3 -0.13 -0.08 -0.15 -0.04 1.79 1.39 2pcfB1 LYS 185 HG2 -0.07 -0.02 -0.18 -0.04 1.46 1.14 2pcfB1 LYS 185 HG3 -0.12 -0.05 -0.40 -0.04 1.46 0.84 2pcfB1 LYS 185 HD2 -0.06 -0.10 -0.03 -0.04 1.69 1.46 2pcfB1 LYS 185 HD3 -0.04 -0.04 -0.08 -0.04 1.68 1.48 2pcfB1 LYS 185 HE2 -0.05 -0.02 -0.07 -0.04 2.99 2.80 2pcfB1 LYS 185 HE3 -0.09 0.24 0.03 -0.04 2.99 3.13 2pcfB1 GLU 186 H -0.05 0.12 0.12 -0.55 8.60 8.24 2pcfB1 GLU 186 HA -0.04 0.11 0.40 -0.75 4.29 4.01 2pcfB1 GLU 186 HB2 -0.03 0.00 0.16 -0.04 2.09 2.18 2pcfB1 GLU 186 HB3 -0.03 -0.03 0.09 -0.04 1.99 1.98 2pcfB1 GLU 186 HG2 -0.02 0.03 0.02 -0.04 2.34 2.33 2pcfB1 GLU 186 HG3 -0.02 0.00 0.04 -0.04 2.34 2.33 2pcfB1 LYS 187 H -0.06 0.07 -0.07 -0.55 8.42 7.81 2pcfB1 LYS 187 HA -0.04 0.17 0.68 -0.75 4.32 4.37 2pcfB1 LYS 187 HB2 -0.03 -0.08 0.09 -0.04 1.87 1.81 2pcfB1 LYS 187 HB3 -0.04 0.05 0.10 -0.04 1.79 1.86 2pcfB1 LYS 187 HG2 -0.02 -0.01 0.05 -0.04 1.46 1.44 2pcfB1 LYS 187 HG3 -0.02 0.03 0.12 -0.04 1.46 1.55 2pcfB1 LYS 187 HD2 -0.02 0.06 -0.14 -0.04 1.69 1.54 2pcfB1 LYS 187 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.55 2pcfB1 LYS 187 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 2pcfB1 LYS 187 HE3 -0.01 0.03 0.01 -0.04 2.99 2.97 2pcfB1 GLY 188 H -0.12 0.19 -0.86 -0.55 8.43 7.10 2pcfB1 GLY 188 HA2 -0.20 0.03 0.31 -0.51 4.01 3.64 2pcfB1 GLY 188 HA3 -0.11 0.16 0.81 -0.51 4.01 4.36 2pcfB1 GLY 189 H -0.46 0.09 0.12 -0.55 8.43 7.63 2pcfB1 GLY 189 HA2 -0.22 0.17 0.08 -0.51 4.01 3.53 2pcfB1 GLY 189 HA3 -0.21 0.19 0.82 -0.51 4.01 4.30 2pcfB1 TYR 190 H -0.03 0.72 0.36 -0.55 8.29 8.78 2pcfB1 TYR 190 HA -0.02 0.27 0.86 -0.75 4.56 4.92 2pcfB1 TYR 190 HB2 -0.04 -0.03 -0.08 -0.04 3.06 2.86 2pcfB1 TYR 190 HB3 -0.02 -0.03 -0.12 -0.04 2.98 2.77 2pcfB1 TYR 190 HD2 -0.04 0.01 -0.17 -0.04 7.15 6.91 2pcfB1 TYR 190 HE2 -0.02 0.11 0.05 -0.04 6.85 6.95 2pcfB1 GLU 191 H 0.12 0.46 0.19 -0.55 8.60 8.83 2pcfB1 GLU 191 HA 0.05 0.23 0.94 -0.75 4.29 4.75 2pcfB1 GLU 191 HB2 0.03 0.05 0.08 -0.04 2.09 2.21 2pcfB1 GLU 191 HB3 0.03 -0.06 0.01 -0.04 1.99 1.93 2pcfB1 GLU 191 HG2 0.02 0.00 -0.08 -0.04 2.34 2.24 2pcfB1 GLU 191 HG3 0.02 0.06 -0.08 -0.04 2.34 2.30 2pcfB1 ILE 192 H 0.05 0.81 0.24 -0.55 8.25 8.80 2pcfB1 ILE 192 HA 0.03 0.19 1.04 -0.75 4.18 4.69 2pcfB1 ILE 192 HB 0.04 0.04 0.15 -0.04 1.89 2.08 2pcfB1 ILE 192 HG12 0.00 0.01 -0.08 -0.04 1.49 1.38 2pcfB1 ILE 192 HG13 0.04 -0.05 -0.29 -0.04 1.21 0.87 2pcfB1 ILE 192 HG23 0.02 -0.01 -0.20 -0.04 0.93 0.70 2pcfB1 ILE 192 HD13 -0.01 0.00 -0.13 -0.04 0.88 0.70 2pcfB1 THR 193 H 0.02 0.67 0.35 -0.55 8.28 8.77 2pcfB1 THR 193 HA 0.02 0.25 0.90 -0.75 4.39 4.80 2pcfB1 THR 193 HB 0.01 -0.23 0.22 -0.04 4.32 4.28 2pcfB1 THR 193 HG23 0.01 0.02 -0.10 -0.04 1.22 1.11 2pcfB1 ILE 194 H 0.02 0.79 0.40 -0.55 8.25 8.91 2pcfB1 ILE 194 HA 0.01 0.16 0.94 -0.75 4.18 4.54 2pcfB1 ILE 194 HB 0.01 -0.05 0.07 -0.04 1.89 1.89 2pcfB1 ILE 194 HG12 0.01 0.03 -0.26 -0.04 1.49 1.23 2pcfB1 ILE 194 HG13 0.02 -0.06 -0.46 -0.04 1.21 0.66 2pcfB1 ILE 194 HG23 0.01 0.04 -0.47 -0.04 0.93 0.46 2pcfB1 ILE 194 HD13 0.02 0.04 -0.11 -0.04 0.88 0.79 2pcfB1 VAL 195 H 0.01 0.69 0.25 -0.55 8.24 8.64 2pcfB1 VAL 195 HA 0.01 0.19 0.87 -0.75 4.13 4.44 2pcfB1 VAL 195 HB 0.00 0.01 0.29 -0.04 2.12 2.38 2pcfB1 VAL 195 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.80 2pcfB1 VAL 195 HG23 0.01 -0.00 -0.06 -0.04 0.95 0.85 2pcfB1 ASP 196 H 0.01 0.72 0.24 -0.55 8.40 8.82 2pcfB1 ASP 196 HA 0.00 0.13 0.67 -0.75 4.63 4.68 2pcfB1 ASP 196 HB2 0.01 0.11 0.09 -0.04 2.71 2.88 2pcfB1 ASP 196 HB3 0.00 -0.17 0.26 -0.04 2.70 2.75 2pcfB1 ALA 197 H 0.00 0.45 0.28 -0.55 8.40 8.59 2pcfB1 ALA 197 HA 0.00 0.07 0.33 -0.75 4.34 3.98 2pcfB1 ALA 197 HB3 0.00 0.02 0.09 -0.04 1.41 1.49 2pcfB1 SER 198 H 0.00 0.01 -0.44 -0.55 8.46 7.48 2pcfB1 SER 198 HA 0.00 0.13 0.46 -0.75 4.49 4.32 2pcfB1 SER 198 HB2 0.00 -0.06 0.03 -0.04 3.95 3.88 2pcfB1 SER 198 HB3 0.00 0.06 -0.02 -0.04 3.93 3.93 2pcfB1 ASN 199 H 0.00 0.10 -0.14 -0.55 8.53 7.95 2pcfB1 ASN 199 HA 0.00 0.22 0.77 -0.75 4.76 5.00 2pcfB1 ASN 199 HB2 0.00 -0.04 0.05 -0.04 2.88 2.85 2pcfB1 ASN 199 HB3 0.00 0.04 0.09 -0.04 2.79 2.88 2pcfB1 ASN 199 HD21 0.00 -0.07 -0.05 -0.04 7.03 6.87 2pcfB1 ASN 199 HD22 0.00 0.02 -0.07 -0.04 7.74 7.65 2pcfB1 GLU 200 H 0.00 0.14 -0.46 -0.55 8.60 7.73 2pcfB1 GLU 200 HA 0.00 -0.03 0.24 -0.75 4.29 3.75 2pcfB1 GLU 200 HB2 0.00 0.16 -0.26 -0.04 2.09 1.96 2pcfB1 GLU 200 HB3 0.00 -0.06 0.19 -0.04 1.99 2.08 2pcfB1 GLU 200 HG2 0.00 -0.03 0.01 -0.04 2.34 2.28 2pcfB1 GLU 200 HG3 0.00 0.08 -0.18 -0.04 2.34 2.20 2pcfB1 ARG 201 H 0.00 0.30 -0.12 -0.55 8.46 8.10 2pcfB1 ARG 201 HA 0.00 0.20 0.91 -0.75 4.34 4.70 2pcfB1 ARG 201 HB2 0.00 0.14 -0.24 -0.04 1.90 1.76 2pcfB1 ARG 201 HB3 0.00 -0.10 -0.09 -0.04 1.80 1.58 2pcfB1 ARG 201 HG2 0.01 0.07 -0.10 -0.04 1.67 1.61 2pcfB1 ARG 201 HG3 0.00 0.03 0.10 -0.04 1.67 1.76 2pcfB1 ARG 201 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 2pcfB1 ARG 201 HD3 0.00 0.03 -0.04 -0.04 3.22 3.17 2pcfB1 GLN 202 H 0.01 0.22 0.16 -0.55 8.47 8.31 2pcfB1 GLN 202 HA 0.01 0.29 1.10 -0.75 4.36 5.00 2pcfB1 GLN 202 HB2 0.01 -0.02 -0.03 -0.04 2.15 2.06 2pcfB1 GLN 202 HB3 0.01 -0.00 0.05 -0.04 2.02 2.04 2pcfB1 GLN 202 HG2 0.01 0.03 -0.09 -0.04 2.40 2.30 2pcfB1 GLN 202 HG3 0.01 -0.02 -0.09 -0.04 2.39 2.24 2pcfB1 GLN 202 HE21 0.01 -0.01 -0.09 -0.04 6.97 6.84 2pcfB1 GLN 202 HE22 0.01 0.01 -0.07 -0.04 7.69 7.59 2pcfB1 VAL 203 H 0.01 0.57 0.36 -0.55 8.24 8.63 2pcfB1 VAL 203 HA 0.01 0.20 0.92 -0.75 4.13 4.51 2pcfB1 VAL 203 HB 0.02 0.01 -0.06 -0.04 2.12 2.05 2pcfB1 VAL 203 HG13 0.01 0.01 -0.25 -0.04 0.97 0.70 2pcfB1 VAL 203 HG23 0.01 -0.00 -0.05 -0.04 0.95 0.87 2pcfB1 ILE 204 H 0.02 0.21 0.12 -0.55 8.25 8.05 2pcfB1 ILE 204 HA 0.03 0.31 1.04 -0.75 4.18 4.80 2pcfB1 ILE 204 HB 0.02 0.00 0.14 -0.04 1.89 2.02 2pcfB1 ILE 204 HG12 0.02 0.01 -0.16 -0.04 1.49 1.31 2pcfB1 ILE 204 HG13 0.02 -0.10 -0.34 -0.04 1.21 0.75 2pcfB1 ILE 204 HG23 0.03 -0.00 -0.22 -0.04 0.93 0.70 2pcfB1 ILE 204 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 2pcfB1 ASP 205 H 0.04 0.71 0.28 -0.55 8.40 8.89 2pcfB1 ASP 205 HA 0.07 0.11 0.75 -0.75 4.63 4.82 2pcfB1 ASP 205 HB2 0.05 0.02 0.13 -0.04 2.71 2.87 2pcfB1 ASP 205 HB3 0.10 0.06 -0.10 -0.04 2.70 2.72 2pcfB1 ILE 206 H 0.10 0.18 0.19 -0.55 8.25 8.17 2pcfB1 ILE 206 HA 0.04 0.20 0.93 -0.75 4.18 4.60 2pcfB1 ILE 206 HB 0.08 -0.01 0.14 -0.04 1.89 2.07 2pcfB1 ILE 206 HG12 0.03 -0.00 -0.05 -0.04 1.49 1.42 2pcfB1 ILE 206 HG13 0.05 -0.03 -0.18 -0.04 1.21 1.01 2pcfB1 ILE 206 HG23 0.01 0.01 -0.11 -0.04 0.93 0.80 2pcfB1 ILE 206 HD13 0.04 0.01 0.01 -0.04 0.88 0.89 2pcfB1 ILE 207 H 0.01 0.74 0.36 -0.55 8.25 8.80 2pcfB1 ILE 207 HA -0.66 0.21 0.87 -0.75 4.18 3.85 2pcfB1 ILE 207 HB 0.09 -0.09 0.07 -0.04 1.89 1.92 2pcfB1 ILE 207 HG12 -0.14 0.02 -0.12 -0.04 1.49 1.22 2pcfB1 ILE 207 HG13 -0.01 -0.02 -0.47 -0.04 1.21 0.67 2pcfB1 ILE 207 HG23 -0.05 0.01 -0.16 -0.04 0.93 0.70 2pcfB1 ILE 207 HD13 -0.00 -0.02 -0.20 -0.04 0.88 0.62 2pcfB1 PRO 208 HA -0.09 0.06 0.44 -0.51 4.44 4.35 2pcfB1 PRO 208 HB2 -0.03 0.15 0.02 -0.04 2.28 2.37 2pcfB1 PRO 208 HB3 -0.03 0.02 0.05 -0.04 2.02 2.01 2pcfB1 PRO 208 HG2 -0.18 0.09 0.01 -0.04 2.03 1.91 2pcfB1 PRO 208 HG3 -0.10 0.08 -0.00 -0.04 2.03 1.96 2pcfB1 PRO 208 HD2 -0.93 0.07 0.17 -0.04 3.68 2.95 2pcfB1 PRO 208 HD3 -1.33 0.25 0.20 -0.04 3.65 2.73 2pcfB1 ARG 209 H -0.04 0.13 0.09 -0.55 8.46 8.08 2pcfB1 ARG 209 HA -0.04 0.00 0.58 -0.75 4.34 4.14 2pcfB1 ARG 209 HB2 -0.03 0.03 0.08 -0.04 1.90 1.94 2pcfB1 ARG 209 HB3 -0.07 0.03 -0.07 -0.04 1.80 1.65 2pcfB1 ARG 209 HG2 -0.01 -0.10 0.04 -0.04 1.67 1.55 2pcfB1 ARG 209 HG3 -0.00 0.03 -0.29 -0.04 1.67 1.36 2pcfB1 ARG 209 HD2 -0.03 -0.01 -0.05 -0.04 3.22 3.08 2pcfB1 ARG 209 HD3 -0.01 -0.02 -0.08 -0.04 3.22 3.07 2pcfB1 GLY 210 H 0.02 0.12 0.20 -0.55 8.43 8.23 2pcfB1 GLY 210 HA2 0.03 0.08 0.39 -0.51 4.01 4.00 2pcfB1 GLY 210 HA3 0.03 0.17 0.75 -0.51 4.01 4.45 2pcfB1 LEU 211 H 0.05 0.11 -0.19 -0.55 8.37 7.79 2pcfB1 LEU 211 HA 0.03 0.17 0.88 -0.75 4.35 4.68 2pcfB1 LEU 211 HB2 -0.01 0.14 -0.04 -0.04 1.64 1.69 2pcfB1 LEU 211 HB3 0.01 -0.07 -0.15 -0.04 1.64 1.39 2pcfB1 LEU 211 HG 0.04 0.07 -0.17 -0.04 1.64 1.53 2pcfB1 LEU 211 HD13 0.01 0.02 -0.07 -0.04 0.93 0.85 2pcfB1 LEU 211 HD23 0.07 0.00 0.01 -0.04 0.89 0.93 2pcfB1 GLU 212 H 0.02 0.22 0.15 -0.55 8.60 8.44 2pcfB1 GLU 212 HA -0.03 0.12 0.88 -0.75 4.29 4.51 2pcfB1 GLU 212 HB2 -0.02 0.08 0.01 -0.04 2.09 2.11 2pcfB1 GLU 212 HB3 0.02 0.02 -0.01 -0.04 1.99 1.98 2pcfB1 GLU 212 HG2 0.02 0.03 0.12 -0.04 2.34 2.46 2pcfB1 GLU 212 HG3 -0.00 -0.11 0.12 -0.04 2.34 2.31 2pcfB1 LEU 213 H -0.23 0.14 0.16 -0.55 8.37 7.89 2pcfB1 LEU 213 HA -0.07 0.10 0.86 -0.75 4.35 4.48 2pcfB1 LEU 213 HB2 -0.16 -0.10 0.01 -0.04 1.64 1.34 2pcfB1 LEU 213 HB3 -0.14 0.11 0.04 -0.04 1.64 1.60 2pcfB1 LEU 213 HG -0.49 -0.08 0.19 -0.04 1.64 1.22 2pcfB1 LEU 213 HD13 -0.52 0.00 -0.03 -0.04 0.93 0.34 2pcfB1 LEU 213 HD23 -0.40 0.03 -0.14 -0.04 0.89 0.34 2pcfB1 LEU 214 H -0.04 0.61 0.18 -0.55 8.37 8.57 2pcfB1 LEU 214 HA -0.04 0.17 0.80 -0.75 4.35 4.53 2pcfB1 LEU 214 HB2 -0.01 0.07 -0.03 -0.04 1.64 1.63 2pcfB1 LEU 214 HB3 -0.01 -0.02 0.11 -0.04 1.64 1.68 2pcfB1 LEU 214 HG -0.02 -0.06 -0.36 -0.04 1.64 1.16 2pcfB1 LEU 214 HD13 -0.00 0.00 -0.23 -0.04 0.93 0.66 2pcfB1 LEU 214 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 2pcfB1 VAL 215 H -0.07 0.14 -0.35 -0.55 8.24 7.41 2pcfB1 VAL 215 HA -0.02 0.18 0.88 -0.75 4.13 4.42 2pcfB1 VAL 215 HB -0.02 -0.02 -0.07 -0.04 2.12 1.97 2pcfB1 VAL 215 HG13 -0.01 0.01 -0.13 -0.04 0.97 0.79 2pcfB1 VAL 215 HG23 -0.06 0.01 -0.01 -0.04 0.95 0.85 2pcfB1 SER 216 H -0.02 0.18 0.12 -0.55 8.46 8.19 2pcfB1 SER 216 HA -0.03 0.18 0.90 -0.75 4.49 4.79 2pcfB1 SER 216 HB2 -0.01 -0.01 -0.01 -0.04 3.95 3.88 2pcfB1 SER 216 HB3 -0.01 0.05 0.02 -0.04 3.93 3.95 2pcfB1 GLU 217 H -0.01 0.13 0.10 -0.55 8.60 8.27 2pcfB1 GLU 217 HA -0.00 -0.00 0.31 -0.75 4.29 3.84 2pcfB1 GLU 217 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.15 2pcfB1 GLU 217 HB3 0.00 0.11 -0.06 -0.04 1.99 2.00 2pcfB1 GLU 217 HG2 0.00 -0.06 -0.24 -0.04 2.34 2.01 2pcfB1 GLU 217 HG3 -0.00 -0.00 -0.00 -0.04 2.34 2.30 2pcfB1 GLY 218 H -0.00 0.61 0.31 -0.55 8.43 8.80 2pcfB1 GLY 218 HA2 0.00 0.01 0.36 -0.51 4.01 3.87 2pcfB1 GLY 218 HA3 -0.00 0.08 0.58 -0.51 4.01 4.15 2pcfB1 GLU 219 H -0.00 0.19 -0.05 -0.55 8.60 8.20 2pcfB1 GLU 219 HA -0.00 0.13 0.76 -0.75 4.29 4.43 2pcfB1 GLU 219 HB2 -0.01 0.14 0.07 -0.04 2.09 2.25 2pcfB1 GLU 219 HB3 -0.01 -0.06 0.02 -0.04 1.99 1.90 2pcfB1 GLU 219 HG2 -0.00 0.08 0.04 -0.04 2.34 2.42 2pcfB1 GLU 219 HG3 -0.00 0.01 0.06 -0.04 2.34 2.36 2pcfB1 SER 220 H -0.00 0.16 0.20 -0.55 8.46 8.27 2pcfB1 SER 220 HA 0.00 0.18 0.81 -0.75 4.49 4.73 2pcfB1 SER 220 HB2 -0.00 -0.02 0.20 -0.04 3.95 4.09 2pcfB1 SER 220 HB3 0.00 0.00 0.00 -0.04 3.93 3.90 2pcfB1 ILE 221 H 0.00 0.85 0.46 -0.55 8.25 9.01 2pcfB1 ILE 221 HA 0.00 0.18 0.96 -0.75 4.18 4.58 2pcfB1 ILE 221 HB 0.00 -0.02 -0.12 -0.04 1.89 1.72 2pcfB1 ILE 221 HG12 0.01 -0.01 -0.08 -0.04 1.49 1.36 2pcfB1 ILE 221 HG13 0.00 -0.12 0.11 -0.04 1.21 1.16 2pcfB1 ILE 221 HG23 0.01 0.02 -0.19 -0.04 0.93 0.72 2pcfB1 ILE 221 HD13 0.00 0.03 -0.12 -0.04 0.88 0.75 2pcfB1 LYS 222 H 0.00 0.17 0.14 -0.55 8.42 8.18 2pcfB1 LYS 222 HA 0.00 0.06 0.85 -0.75 4.32 4.48 2pcfB1 LYS 222 HB2 0.00 0.06 0.01 -0.04 1.87 1.90 2pcfB1 LYS 222 HB3 0.00 -0.01 0.11 -0.04 1.79 1.85 2pcfB1 LYS 222 HG2 0.00 -0.00 -0.04 -0.04 1.46 1.37 2pcfB1 LYS 222 HG3 0.00 -0.05 -0.17 -0.04 1.46 1.19 2pcfB1 LYS 222 HD2 0.00 0.03 -0.00 -0.04 1.69 1.68 2pcfB1 LYS 222 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 2pcfB1 LYS 222 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2pcfB1 LYS 222 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 2pcfB1 LEU 223 H 0.00 0.09 0.10 -0.55 8.37 8.01 2pcfB1 LEU 223 HA 0.00 0.05 0.10 -0.75 4.35 3.75 2pcfB1 LEU 223 HB2 0.00 -0.13 0.04 -0.04 1.64 1.52 2pcfB1 LEU 223 HB3 -0.00 0.00 0.09 -0.04 1.64 1.69 2pcfB1 LEU 223 HG -0.00 0.11 -0.41 -0.04 1.64 1.30 2pcfB1 LEU 223 HD13 -0.00 -0.01 -0.25 -0.04 0.93 0.63 2pcfB1 LEU 223 HD23 -0.00 -0.00 -0.06 -0.04 0.89 0.79 2pcfB1 ASP 224 H -0.00 0.61 0.13 -0.55 8.40 8.60 2pcfB1 ASP 224 HA -0.01 0.02 0.24 -0.75 4.63 4.13 2pcfB1 ASP 224 HB2 -0.01 -0.09 -0.51 -0.04 2.71 2.07 2pcfB1 ASP 224 HB3 -0.00 0.05 0.14 -0.04 2.70 2.84 2pcfB1 GLN 225 H 0.00 0.26 -0.66 -0.55 8.47 7.54 2pcfB1 GLN 225 HA 0.00 0.09 0.36 -0.75 4.36 4.06 2pcfB1 GLN 225 HB2 0.00 -0.01 0.09 -0.04 2.15 2.19 2pcfB1 GLN 225 HB3 0.01 -0.04 -0.03 -0.04 2.02 1.92 2pcfB1 GLN 225 HG2 0.00 0.18 0.02 -0.04 2.40 2.56 2pcfB1 GLN 225 HG3 0.00 0.01 0.08 -0.04 2.39 2.44 2pcfB1 GLN 225 HE21 0.00 0.10 0.04 -0.04 6.97 7.07 2pcfB1 GLN 225 HE22 0.00 0.18 0.18 -0.04 7.69 8.00 2pcfB1 PRO 226 HA 0.02 0.06 0.43 -0.51 4.44 4.45 2pcfB1 PRO 226 HB2 0.01 0.09 0.00 -0.04 2.28 2.34 2pcfB1 PRO 226 HB3 0.01 0.02 0.09 -0.04 2.02 2.11 2pcfB1 PRO 226 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 2pcfB1 PRO 226 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 2pcfB1 PRO 226 HD2 0.00 0.03 0.21 -0.04 3.68 3.89 2pcfB1 PRO 226 HD3 0.00 0.20 0.22 -0.04 3.65 4.03 2pcfB1 LEU 227 H 0.05 0.77 0.45 -0.55 8.37 9.10 2pcfB1 LEU 227 HA 0.01 0.09 0.63 -0.75 4.35 4.33 2pcfB1 LEU 227 HB2 0.10 0.19 0.01 -0.04 1.64 1.89 2pcfB1 LEU 227 HB3 0.03 -0.09 -0.08 -0.04 1.64 1.46 2pcfB1 LEU 227 HG 0.04 0.06 -0.16 -0.04 1.64 1.54 2pcfB1 LEU 227 HD13 0.08 -0.03 -0.37 -0.04 0.93 0.58 2pcfB1 LEU 227 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 2pcfB1 THR 228 H 0.05 0.16 0.16 -0.55 8.28 8.11 2pcfB1 THR 228 HA -0.02 -0.04 0.98 -0.75 4.39 4.56 2pcfB1 THR 228 HB -0.00 0.15 -0.12 -0.04 4.32 4.31 2pcfB1 THR 228 HG23 -0.03 0.01 -0.38 -0.04 1.22 0.79 2pcfB1 SER 229 H 0.00 0.47 0.23 -0.55 8.46 8.62 2pcfB1 SER 229 HA 0.02 0.08 0.51 -0.75 4.49 4.33 2pcfB1 SER 229 HB2 0.01 -0.00 -0.01 -0.04 3.95 3.91 2pcfB1 SER 229 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 2pcfB1 ASN 230 H 0.02 0.13 0.12 -0.55 8.53 8.25 2pcfB1 ASN 230 HA 0.04 0.18 0.55 -0.75 4.76 4.77 2pcfB1 ASN 230 HB2 0.02 -0.00 0.10 -0.04 2.88 2.95 2pcfB1 ASN 230 HB3 0.02 0.03 0.20 -0.04 2.79 3.00 2pcfB1 ASN 230 HD21 0.01 0.01 0.03 -0.04 7.03 7.05 2pcfB1 ASN 230 HD22 0.01 0.03 0.01 -0.04 7.74 7.76 2pcfB1 PRO 231 HA 0.03 0.11 0.40 -0.51 4.44 4.47 2pcfB1 PRO 231 HB2 0.03 -0.05 0.16 -0.04 2.28 2.39 2pcfB1 PRO 231 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 2pcfB1 PRO 231 HG2 0.05 0.01 -0.05 -0.04 2.03 2.00 2pcfB1 PRO 231 HG3 0.05 0.06 0.01 -0.04 2.03 2.10 2pcfB1 PRO 231 HD2 0.05 -0.03 -0.18 -0.04 3.68 3.48 2pcfB1 PRO 231 HD3 0.05 0.55 0.23 -0.04 3.65 4.43 2pcfB1 ASN 232 H 0.03 0.06 -0.63 -0.55 8.53 7.44 2pcfB1 ASN 232 HA 0.02 0.04 0.69 -0.75 4.76 4.76 2pcfB1 ASN 232 HB2 0.02 0.08 0.01 -0.04 2.88 2.95 2pcfB1 ASN 232 HB3 0.02 -0.00 0.09 -0.04 2.79 2.86 2pcfB1 ASN 232 HD21 0.02 -0.03 -0.06 -0.04 7.03 6.93 2pcfB1 ASN 232 HD22 0.04 -0.05 -0.12 -0.04 7.74 7.57 2pcfB1 VAL 233 H 0.03 0.11 0.19 -0.55 8.24 8.02 2pcfB1 VAL 233 HA 0.04 0.24 0.90 -0.75 4.13 4.55 2pcfB1 VAL 233 HB 0.05 -0.04 0.09 -0.04 2.12 2.17 2pcfB1 VAL 233 HG13 0.03 0.02 -0.16 -0.04 0.97 0.83 2pcfB1 VAL 233 HG23 0.03 -0.00 -0.21 -0.04 0.95 0.73 2pcfB1 GLY 234 H 0.03 -0.06 -0.05 -0.55 8.43 7.81 2pcfB1 GLY 234 HA2 0.02 0.19 0.83 -0.51 4.01 4.55 2pcfB1 GLY 234 HA3 0.02 0.08 0.49 -0.51 4.01 4.10 2pcfB1 GLY 235 H 0.04 0.49 0.30 -0.55 8.43 8.71 2pcfB1 GLY 235 HA2 0.10 -0.02 0.32 -0.51 4.01 3.90 2pcfB1 GLY 235 HA3 0.06 0.06 0.05 -0.51 4.01 3.67 2pcfB1 PHE 236 H 0.18 0.91 0.36 -0.55 8.34 9.24 2pcfB1 PHE 236 HA -0.03 0.30 1.15 -0.75 4.62 5.28 2pcfB1 PHE 236 HB2 0.02 -0.10 -0.01 -0.04 3.15 3.03 2pcfB1 PHE 236 HB3 0.02 0.12 0.12 -0.04 3.06 3.28 2pcfB1 PHE 236 HD2 -0.05 0.00 -0.19 -0.04 7.28 7.00 2pcfB1 PHE 236 HE2 -0.03 -0.07 -0.18 -0.04 7.38 7.06 2pcfB1 PHE 236 HZ -0.02 -0.08 0.04 -0.04 7.32 7.21 2pcfB1 GLY 237 H -0.88 0.56 0.44 -0.55 8.43 8.00 2pcfB1 GLY 237 HA2 -0.23 0.09 0.99 -0.51 4.01 4.35 2pcfB1 GLY 237 HA3 -0.25 0.20 0.40 -0.51 4.01 3.84 2pcfB1 GLN 238 H -0.16 0.21 0.28 -0.55 8.47 8.25 2pcfB1 GLN 238 HA -0.19 0.27 1.14 -0.75 4.36 4.82 2pcfB1 GLN 238 HB2 0.00 0.07 0.13 -0.04 2.15 2.31 2pcfB1 GLN 238 HB3 -0.01 -0.06 0.05 -0.04 2.02 1.96 2pcfB1 GLN 238 HG2 -0.06 -0.08 0.19 -0.04 2.40 2.41 2pcfB1 GLN 238 HG3 -0.01 0.02 0.05 -0.04 2.39 2.41 2pcfB1 GLN 238 HE21 0.02 0.06 0.01 -0.04 6.97 7.02 2pcfB1 GLN 238 HE22 0.03 -0.02 -0.04 -0.04 7.69 7.62 2pcfB1 GLY 239 H -0.02 0.57 0.40 -0.55 8.43 8.84 2pcfB1 GLY 239 HA2 -0.01 0.18 0.89 -0.51 4.01 4.55 2pcfB1 GLY 239 HA3 -0.03 0.01 0.24 -0.51 4.01 3.73 2pcfB1 ASP 240 H -0.02 0.23 0.25 -0.55 8.40 8.30 2pcfB1 ASP 240 HA -0.12 0.33 0.97 -0.75 4.63 5.06 2pcfB1 ASP 240 HB2 -0.09 0.01 0.06 -0.04 2.71 2.64 2pcfB1 ASP 240 HB3 0.09 0.05 -0.05 -0.04 2.70 2.75 2pcfB1 ALA 241 H -0.25 0.55 0.42 -0.55 8.40 8.58 2pcfB1 ALA 241 HA -0.08 0.13 0.80 -0.75 4.34 4.43 2pcfB1 ALA 241 HB3 -0.09 0.03 -0.11 -0.04 1.41 1.20 2pcfB1 GLU 242 H -0.08 0.22 0.20 -0.55 8.60 8.40 2pcfB1 GLU 242 HA -0.12 0.32 1.07 -0.75 4.29 4.80 2pcfB1 GLU 242 HB2 -0.08 -0.06 -0.07 -0.04 2.09 1.84 2pcfB1 GLU 242 HB3 -0.06 -0.01 0.03 -0.04 1.99 1.91 2pcfB1 GLU 242 HG2 -0.07 0.04 -0.06 -0.04 2.34 2.21 2pcfB1 GLU 242 HG3 -0.09 0.00 -0.16 -0.04 2.34 2.06 2pcfB1 ILE 243 H -0.08 0.69 0.37 -0.55 8.25 8.67 2pcfB1 ILE 243 HA -0.09 0.33 0.96 -0.75 4.18 4.63 2pcfB1 ILE 243 HB -0.20 -0.01 -0.18 -0.04 1.89 1.46 2pcfB1 ILE 243 HG12 -0.13 -0.06 -0.28 -0.04 1.49 0.98 2pcfB1 ILE 243 HG13 -0.16 0.11 -0.12 -0.04 1.21 1.00 2pcfB1 ILE 243 HG23 -0.18 0.01 -0.07 -0.04 0.93 0.65 2pcfB1 ILE 243 HD13 -0.56 -0.02 -0.17 -0.04 0.88 0.09 2pcfB1 VAL 244 H -0.04 0.39 0.19 -0.55 8.24 8.23 2pcfB1 VAL 244 HA 0.05 0.21 1.04 -0.75 4.13 4.67 2pcfB1 VAL 244 HB 0.00 -0.08 0.26 -0.04 2.12 2.27 2pcfB1 VAL 244 HG13 0.03 -0.02 -0.26 -0.04 0.97 0.68 2pcfB1 VAL 244 HG23 -0.02 0.05 -0.12 -0.04 0.95 0.82 2pcfB1 LEU 245 H 0.22 0.59 0.24 -0.55 8.37 8.88 2pcfB1 LEU 245 HA 0.19 0.13 0.58 -0.75 4.35 4.50 2pcfB1 LEU 245 HB2 0.37 0.03 0.14 -0.04 1.64 2.14 2pcfB1 LEU 245 HB3 0.35 -0.18 0.33 -0.04 1.64 2.09 2pcfB1 LEU 245 HG 0.26 0.07 -0.16 -0.04 1.64 1.78 2pcfB1 LEU 245 HD13 0.10 0.02 -0.10 -0.04 0.93 0.91 2pcfB1 LEU 245 HD23 -0.11 -0.03 -0.29 -0.04 0.89 0.43 2pcfB1 GLN 246 H 0.13 0.72 0.38 -0.55 8.47 9.16 2pcfB1 GLN 246 HA 0.02 0.03 0.73 -0.75 4.36 4.39 2pcfB1 GLN 246 HB2 0.02 0.00 -0.03 -0.04 2.15 2.10 2pcfB1 GLN 246 HB3 -0.01 -0.01 -0.17 -0.04 2.02 1.79 2pcfB1 GLN 246 HG2 -0.11 0.15 -0.03 -0.04 2.40 2.37 2pcfB1 GLN 246 HG3 -0.04 -0.06 -0.04 -0.04 2.39 2.22 2pcfB1 GLN 246 HE21 -0.02 -0.02 -0.07 -0.04 6.97 6.82 2pcfB1 GLN 246 HE22 -0.02 -0.04 -0.06 -0.04 7.69 7.53 2pcfB1 ASP 247 H -0.42 0.11 0.13 -0.55 8.40 7.68 2pcfB1 ASP 247 HA -1.45 0.11 0.52 -0.75 4.63 3.06 2pcfB1 ASP 247 HB2 -1.24 0.03 0.11 -0.04 2.71 1.57 2pcfB1 ASP 247 HB3 -0.44 0.02 0.01 -0.04 2.70 2.25 2pcfB1 PRO 248 HA -0.06 0.12 0.37 -0.51 4.44 4.37 2pcfB1 PRO 248 HB2 -0.01 -0.00 0.08 -0.04 2.28 2.30 2pcfB1 PRO 248 HB3 0.00 0.06 0.15 -0.04 2.02 2.19 2pcfB1 PRO 248 HG2 -0.00 -0.02 0.05 -0.04 2.03 2.01 2pcfB1 PRO 248 HG3 0.06 0.05 0.11 -0.04 2.03 2.21 2pcfB1 PRO 248 HD2 -0.22 0.01 0.22 -0.04 3.68 3.66 2pcfB1 PRO 248 HD3 -0.03 0.25 0.30 -0.04 3.65 4.12 2pcfB1 LEU 249 H -0.16 -0.06 -0.73 -0.55 8.37 6.88 2pcfB1 LEU 249 HA -0.05 0.23 0.82 -0.75 4.35 4.60 2pcfB1 LEU 249 HB2 -0.08 0.00 0.08 -0.04 1.64 1.61 2pcfB1 LEU 249 HB3 -0.04 -0.04 0.14 -0.04 1.64 1.66 2pcfB1 LEU 249 HG -0.05 -0.07 -0.22 -0.04 1.64 1.26 2pcfB1 LEU 249 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.87 2pcfB1 LEU 249 HD23 -0.02 0.04 -0.06 -0.04 0.89 0.81 2pcfB1 ARG 250 H -0.06 0.05 0.01 -0.55 8.46 7.92 2pcfB1 ARG 250 HA -0.07 0.16 0.26 -0.75 4.34 3.94 2pcfB1 ARG 250 HB2 -0.04 -0.02 -0.40 -0.04 1.90 1.40 2pcfB1 ARG 250 HB3 -0.03 -0.03 0.01 -0.04 1.80 1.71 2pcfB1 ARG 250 HG2 -0.04 -0.05 0.06 -0.04 1.67 1.60 2pcfB1 ARG 250 HG3 -0.05 0.28 0.12 -0.04 1.67 1.97 2pcfB1 ARG 250 HD2 -0.03 0.03 -0.03 -0.04 3.22 3.15 2pcfB1 ARG 250 HD3 -0.02 -0.05 -0.04 -0.04 3.22 3.06