============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 34 1.000 116.434 25.410 12.675 -99.200 -91.000 PHE 41 1.000 126.250 30.749 27.325 -99.200 -91.000 HIS 54 0.900 115.257 30.344 11.958 -99.200 -91.000 PHE 61 1.000 104.985 25.500 16.154 -99.200 -91.000 TYR 67 0.840 108.671 21.738 17.729 -99.200 -91.000 HIS 73 0.900 109.212 26.298 5.717 -99.200 -91.000 TYR 78 0.840 118.525 28.498 7.703 -99.200 -91.000 PHE 88 1.000 115.592 18.992 18.988 -99.200 -91.000 PHE 96 1.000 113.732 16.160 12.741 -99.200 -91.000 HIS 99 0.900 112.064 16.190 5.182 -99.200 -91.000 TYR 100 0.840 115.611 16.942 8.008 -99.200 -91.000 HIS 108 0.900 122.384 9.046 22.711 -99.200 -91.000 HIS 114 0.900 122.747 7.326 17.803 -99.200 -91.000 PHE 115 1.000 125.451 7.592 9.445 -99.200 -91.000 PHE 134 1.000 142.024 7.488 35.734 -99.200 -91.000 HIS 151 0.900 132.878 19.165 24.290 -99.200 -91.000 TYR 154 0.840 127.934 14.896 17.029 -99.200 -91.000 TRP 160 1.040 136.140 10.004 9.980 -99.200 -91.000 TRP6 160 1.020 135.358 8.391 11.486 -99.200 -91.000 PHE 161 1.000 127.236 12.877 6.259 -99.200 -91.000 HIS 169 0.900 125.765 3.044 1.130 -99.200 -91.000 TRP 174 1.040 127.376 0.883 4.447 -99.200 -91.000 TRP6 174 1.020 127.549 -1.263 3.664 -99.200 -91.000 TYR 185 0.840 138.792 -0.002 14.801 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cddA1 MET 1 HA 0.04 -0.04 0.49 -0.75 4.52 4.25 1cddA1 MET 1 HB2 0.05 -0.07 0.14 -0.04 2.15 2.22 1cddA1 MET 1 HB3 0.03 -0.05 0.03 -0.04 2.03 2.00 1cddA1 MET 1 HG2 0.02 -0.09 0.04 -0.04 2.63 2.56 1cddA1 MET 1 HG3 0.03 0.07 0.06 -0.04 2.56 2.68 1cddA1 MET 1 HE3 0.01 -0.04 -0.01 -0.04 2.10 2.02 1cddA1 ASN 2 H 0.06 0.12 0.16 -0.55 8.53 8.32 1cddA1 ASN 2 HA 0.04 0.18 1.18 -0.75 4.76 5.40 1cddA1 ASN 2 HB2 0.06 -0.06 0.35 -0.04 2.88 3.19 1cddA1 ASN 2 HB3 0.07 -0.01 0.13 -0.04 2.79 2.94 1cddA1 ASN 2 HD21 0.07 -0.15 0.10 -0.04 7.03 7.01 1cddA1 ASN 2 HD22 0.08 0.51 0.21 -0.04 7.74 8.50 1cddA1 ILE 3 H 0.01 0.67 0.35 -0.55 8.25 8.73 1cddA1 ILE 3 HA -0.01 0.23 0.73 -0.75 4.18 4.37 1cddA1 ILE 3 HB -0.04 -0.07 -0.06 -0.04 1.89 1.68 1cddA1 ILE 3 HG12 -0.01 0.05 -0.18 -0.04 1.49 1.31 1cddA1 ILE 3 HG13 0.00 0.09 -0.12 -0.04 1.21 1.14 1cddA1 ILE 3 HG23 -0.09 -0.03 -0.17 -0.04 0.93 0.60 1cddA1 ILE 3 HD13 -0.04 -0.02 -0.24 -0.04 0.88 0.53 1cddA1 VAL 4 H -0.05 0.41 0.34 -0.55 8.24 8.39 1cddA1 VAL 4 HA -0.03 0.19 0.51 -0.75 4.13 4.04 1cddA1 VAL 4 HB 0.04 0.00 -0.02 -0.04 2.12 2.10 1cddA1 VAL 4 HG13 0.04 0.04 -0.17 -0.04 0.97 0.84 1cddA1 VAL 4 HG23 -0.17 -0.03 -0.06 -0.04 0.95 0.65 1cddA1 VAL 5 H -0.04 0.35 0.20 -0.55 8.24 8.20 1cddA1 VAL 5 HA -0.10 0.36 1.28 -0.75 4.13 4.92 1cddA1 VAL 5 HB -0.11 0.03 0.02 -0.04 2.12 2.02 1cddA1 VAL 5 HG13 -0.09 0.02 -0.08 -0.04 0.97 0.78 1cddA1 VAL 5 HG23 -0.03 -0.04 -0.14 -0.04 0.95 0.69 1cddA1 LEU 6 H -0.11 0.56 0.29 -0.55 8.37 8.56 1cddA1 LEU 6 HA -0.06 0.11 0.83 -0.75 4.35 4.47 1cddA1 LEU 6 HB2 -0.31 -0.00 0.11 -0.04 1.64 1.41 1cddA1 LEU 6 HB3 -0.84 -0.08 -0.03 -0.04 1.64 0.65 1cddA1 LEU 6 HG -0.40 0.00 -0.09 -0.04 1.64 1.12 1cddA1 LEU 6 HD13 -0.30 0.03 -0.27 -0.04 0.93 0.35 1cddA1 LEU 6 HD23 -0.81 -0.01 -0.11 -0.04 0.89 -0.08 1cddA1 ILE 7 H 0.13 0.74 0.29 -0.55 8.25 8.86 1cddA1 ILE 7 HA 0.16 0.18 0.81 -0.75 4.18 4.58 1cddA1 ILE 7 HB 0.08 -0.33 0.12 -0.04 1.89 1.73 1cddA1 ILE 7 HG12 0.07 0.30 0.00 -0.04 1.49 1.82 1cddA1 ILE 7 HG13 0.10 -0.10 -0.28 -0.04 1.21 0.88 1cddA1 ILE 7 HG23 0.04 0.06 -0.17 -0.04 0.93 0.81 1cddA1 ILE 7 HD13 0.02 0.01 -0.23 -0.04 0.88 0.64 1cddA1 SER 8 H 0.11 0.06 0.13 -0.55 8.46 8.23 1cddA1 SER 8 HA 0.11 0.13 0.61 -0.75 4.49 4.58 1cddA1 SER 8 HB2 0.03 0.54 0.32 -0.04 3.95 4.80 1cddA1 SER 8 HB3 -0.00 0.03 0.25 -0.04 3.93 4.16 1cddA1 GLY 9 H 0.08 -0.03 0.13 -0.55 8.43 8.06 1cddA1 GLY 9 HA2 0.07 0.26 0.89 -0.51 4.01 4.72 1cddA1 GLY 9 HA3 0.06 0.02 0.31 -0.51 4.01 3.89 1cddA1 ASN 10 H 0.08 0.20 0.18 -0.55 8.53 8.44 1cddA1 ASN 10 HA 0.19 0.09 0.29 -0.75 4.76 4.58 1cddA1 ASN 10 HB2 0.07 0.10 0.16 -0.04 2.88 3.16 1cddA1 ASN 10 HB3 0.08 -0.08 0.21 -0.04 2.79 2.96 1cddA1 ASN 10 HD21 0.07 0.09 -0.02 -0.04 7.03 7.13 1cddA1 ASN 10 HD22 0.03 0.02 0.05 -0.04 7.74 7.80 1cddA1 GLY 11 H 0.08 0.02 -0.09 -0.55 8.43 7.89 1cddA1 GLY 11 HA2 0.05 0.02 0.30 -0.51 4.01 3.87 1cddA1 GLY 11 HA3 0.03 0.24 0.56 -0.51 4.01 4.34 1cddA1 SER 12 H 0.08 0.06 -0.12 -0.55 8.46 7.93 1cddA1 SER 12 HA -0.03 0.18 0.24 -0.75 4.49 4.13 1cddA1 SER 12 HB2 -0.09 0.12 0.04 -0.04 3.95 3.98 1cddA1 SER 12 HB3 0.06 0.01 0.04 -0.04 3.93 4.01 1cddA1 ASN 13 H 0.08 -0.08 -0.42 -0.55 8.53 7.56 1cddA1 ASN 13 HA 0.08 0.18 0.52 -0.75 4.76 4.78 1cddA1 ASN 13 HB2 0.13 -0.12 -0.02 -0.04 2.88 2.83 1cddA1 ASN 13 HB3 0.13 0.10 -0.13 -0.04 2.79 2.85 1cddA1 ASN 13 HD21 0.11 0.03 -0.08 -0.04 7.03 7.05 1cddA1 ASN 13 HD22 0.14 -0.07 -0.10 -0.04 7.74 7.66 1cddA1 LEU 14 H 0.01 -0.02 -0.15 -0.55 8.37 7.66 1cddA1 LEU 14 HA -0.05 0.07 0.30 -0.75 4.35 3.92 1cddA1 LEU 14 HB2 -0.01 -0.19 0.15 -0.04 1.64 1.56 1cddA1 LEU 14 HB3 -0.04 0.15 0.10 -0.04 1.64 1.81 1cddA1 LEU 14 HG -0.03 -0.03 -0.04 -0.04 1.64 1.51 1cddA1 LEU 14 HD13 -0.05 -0.03 -0.06 -0.04 0.93 0.75 1cddA1 LEU 14 HD23 -0.06 0.02 -0.06 -0.04 0.89 0.75 1cddA1 GLN 15 H -0.05 0.37 -0.39 -0.55 8.47 7.85 1cddA1 GLN 15 HA -0.06 0.06 0.13 -0.75 4.36 3.73 1cddA1 GLN 15 HB2 -0.05 -0.01 0.03 -0.04 2.15 2.08 1cddA1 GLN 15 HB3 -0.11 0.18 0.12 -0.04 2.02 2.16 1cddA1 GLN 15 HG2 -0.05 -0.02 -0.05 -0.04 2.40 2.24 1cddA1 GLN 15 HG3 -0.06 0.01 -0.17 -0.04 2.39 2.13 1cddA1 GLN 15 HE21 -0.04 0.09 -0.05 -0.04 6.97 6.93 1cddA1 GLN 15 HE22 -0.04 -0.07 -0.01 -0.04 7.69 7.53 1cddA1 ALA 16 H -0.14 0.32 -0.12 -0.55 8.40 7.92 1cddA1 ALA 16 HA -0.07 0.01 0.37 -0.75 4.34 3.90 1cddA1 ALA 16 HB3 -0.04 0.05 0.17 -0.04 1.41 1.55 1cddA1 ILE 17 H -0.07 0.37 -0.42 -0.55 8.25 7.57 1cddA1 ILE 17 HA -0.08 0.02 0.34 -0.75 4.18 3.70 1cddA1 ILE 17 HB -0.11 0.10 0.13 -0.04 1.89 1.97 1cddA1 ILE 17 HG12 -0.23 0.03 -0.15 -0.04 1.49 1.10 1cddA1 ILE 17 HG13 -0.14 -0.04 -0.16 -0.04 1.21 0.83 1cddA1 ILE 17 HG23 -0.12 -0.00 -0.20 -0.04 0.93 0.57 1cddA1 ILE 17 HD13 -0.41 -0.03 -0.20 -0.04 0.88 0.21 1cddA1 ILE 18 H -0.07 0.68 0.11 -0.55 8.25 8.42 1cddA1 ILE 18 HA -0.05 -0.01 0.39 -0.75 4.18 3.76 1cddA1 ILE 18 HB -0.05 0.04 0.10 -0.04 1.89 1.94 1cddA1 ILE 18 HG12 -0.06 0.04 -0.00 -0.04 1.49 1.43 1cddA1 ILE 18 HG13 -0.06 -0.02 -0.00 -0.04 1.21 1.09 1cddA1 ILE 18 HG23 -0.04 0.01 -0.11 -0.04 0.93 0.75 1cddA1 ILE 18 HD13 -0.06 -0.03 -0.20 -0.04 0.88 0.56 1cddA1 ASP 19 H -0.05 0.64 -0.24 -0.55 8.40 8.21 1cddA1 ASP 19 HA -0.03 0.02 0.38 -0.75 4.63 4.24 1cddA1 ASP 19 HB2 -0.03 0.10 0.15 -0.04 2.71 2.88 1cddA1 ASP 19 HB3 -0.02 -0.05 0.02 -0.04 2.70 2.61 1cddA1 ALA 20 H -0.04 0.58 -0.03 -0.55 8.40 8.37 1cddA1 ALA 20 HA -0.02 -0.03 0.28 -0.75 4.34 3.83 1cddA1 ALA 20 HB3 -0.04 0.02 0.05 -0.04 1.41 1.40 1cddA1 CYS 21 H -0.04 0.62 -0.05 -0.55 8.50 8.49 1cddA1 CYS 21 HA -0.01 0.13 0.69 -0.75 4.58 4.63 1cddA1 CYS 21 HB2 -0.03 -0.01 0.05 -0.04 2.97 2.94 1cddA1 CYS 21 HB3 -0.02 0.31 0.06 -0.04 2.97 3.27 1cddA1 LYS 22 H -0.02 0.56 -0.06 -0.55 8.42 8.34 1cddA1 LYS 22 HA -0.01 0.02 0.54 -0.75 4.32 4.12 1cddA1 LYS 22 HB2 -0.02 -0.01 0.18 -0.04 1.87 1.98 1cddA1 LYS 22 HB3 -0.02 0.09 0.29 -0.04 1.79 2.11 1cddA1 LYS 22 HG2 -0.01 -0.01 -0.26 -0.04 1.46 1.14 1cddA1 LYS 22 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.43 1cddA1 LYS 22 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 1cddA1 LYS 22 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.59 1cddA1 LYS 22 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1cddA1 LYS 22 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94 1cddA1 THR 23 H -0.01 0.69 0.02 -0.55 8.28 8.43 1cddA1 THR 23 HA -0.00 0.10 0.65 -0.75 4.39 4.38 1cddA1 THR 23 HB -0.00 -0.05 0.15 -0.04 4.32 4.37 1cddA1 THR 23 HG23 -0.00 -0.02 0.07 -0.04 1.22 1.22 1cddA1 ASN 24 H -0.00 0.41 -0.98 -0.55 8.53 7.41 1cddA1 ASN 24 HA 0.00 0.27 0.30 -0.75 4.76 4.58 1cddA1 ASN 24 HB2 0.00 -0.05 -0.12 -0.04 2.88 2.68 1cddA1 ASN 24 HB3 0.01 -0.03 0.03 -0.04 2.79 2.76 1cddA1 ASN 24 HD21 0.01 -0.11 0.10 -0.04 7.03 6.99 1cddA1 ASN 24 HD22 0.01 0.23 0.19 -0.04 7.74 8.13 1cddA1 LYS 25 H -0.00 0.16 -0.38 -0.55 8.42 7.65 1cddA1 LYS 25 HA 0.01 0.01 0.40 -0.75 4.32 3.99 1cddA1 LYS 25 HB2 -0.01 -0.04 0.07 -0.04 1.87 1.86 1cddA1 LYS 25 HB3 0.00 -0.09 0.02 -0.04 1.79 1.68 1cddA1 LYS 25 HG2 0.01 0.03 -0.02 -0.04 1.46 1.44 1cddA1 LYS 25 HG3 0.00 0.14 0.03 -0.04 1.46 1.60 1cddA1 LYS 25 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 1cddA1 LYS 25 HD3 0.01 -0.05 0.02 -0.04 1.68 1.61 1cddA1 LYS 25 HE2 0.02 0.04 0.00 -0.04 2.99 3.01 1cddA1 LYS 25 HE3 0.02 -0.06 0.01 -0.04 2.99 2.91 1cddA1 ILE 26 H -0.01 0.38 -0.42 -0.55 8.25 7.66 1cddA1 ILE 26 HA 0.01 0.15 0.81 -0.75 4.18 4.39 1cddA1 ILE 26 HB -0.02 -0.06 -0.14 -0.04 1.89 1.63 1cddA1 ILE 26 HG12 -0.04 0.09 -0.22 -0.04 1.49 1.28 1cddA1 ILE 26 HG13 -0.04 -0.11 -0.31 -0.04 1.21 0.71 1cddA1 ILE 26 HG23 -0.00 -0.00 -0.34 -0.04 0.93 0.55 1cddA1 ILE 26 HD13 -0.08 -0.02 -0.13 -0.04 0.88 0.61 1cddA1 LYS 27 H 0.03 0.24 0.03 -0.55 8.42 8.17 1cddA1 LYS 27 HA 0.02 0.17 0.93 -0.75 4.32 4.68 1cddA1 LYS 27 HB2 0.03 0.05 0.23 -0.04 1.87 2.14 1cddA1 LYS 27 HB3 0.03 -0.01 0.31 -0.04 1.79 2.07 1cddA1 LYS 27 HG2 0.02 -0.08 0.08 -0.04 1.46 1.43 1cddA1 LYS 27 HG3 0.02 -0.05 0.09 -0.04 1.46 1.48 1cddA1 LYS 27 HD2 0.02 -0.08 0.03 -0.04 1.69 1.61 1cddA1 LYS 27 HD3 0.02 0.13 -0.35 -0.04 1.68 1.43 1cddA1 LYS 27 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 1cddA1 LYS 27 HE3 0.02 -0.13 0.02 -0.04 2.99 2.86 1cddA1 GLY 28 H 0.01 0.53 -0.21 -0.55 8.43 8.21 1cddA1 GLY 28 HA2 0.02 0.06 0.53 -0.51 4.01 4.11 1cddA1 GLY 28 HA3 0.02 0.01 0.31 -0.51 4.01 3.84 1cddA1 THR 29 H 0.01 0.57 0.33 -0.55 8.28 8.64 1cddA1 THR 29 HA -0.01 0.09 0.84 -0.75 4.39 4.56 1cddA1 THR 29 HB 0.01 0.02 0.05 -0.04 4.32 4.36 1cddA1 THR 29 HG23 0.00 -0.01 -0.19 -0.04 1.22 0.98 1cddA1 VAL 30 H -0.03 0.18 0.08 -0.55 8.24 7.92 1cddA1 VAL 30 HA -0.04 0.14 0.79 -0.75 4.13 4.27 1cddA1 VAL 30 HB -0.05 0.03 0.15 -0.04 2.12 2.21 1cddA1 VAL 30 HG13 -0.06 -0.03 -0.15 -0.04 0.97 0.69 1cddA1 VAL 30 HG23 -0.06 -0.02 -0.14 -0.04 0.95 0.69 1cddA1 ARG 31 H -0.02 0.59 0.41 -0.55 8.46 8.89 1cddA1 ARG 31 HA -0.01 0.03 0.43 -0.75 4.34 4.04 1cddA1 ARG 31 HB2 0.03 0.08 0.16 -0.04 1.90 2.13 1cddA1 ARG 31 HB3 0.11 -0.04 0.07 -0.04 1.80 1.90 1cddA1 ARG 31 HG2 0.04 0.02 0.13 -0.04 1.67 1.83 1cddA1 ARG 31 HG3 0.09 0.19 0.07 -0.04 1.67 1.99 1cddA1 ARG 31 HD2 0.03 -0.06 -0.08 -0.04 3.22 3.07 1cddA1 ARG 31 HD3 0.05 -0.00 0.02 -0.04 3.22 3.25 1cddA1 ALA 32 H -0.10 0.23 0.10 -0.55 8.40 8.08 1cddA1 ALA 32 HA -0.25 0.19 0.74 -0.75 4.34 4.26 1cddA1 ALA 32 HB3 -0.68 0.01 -0.11 -0.04 1.41 0.59 1cddA1 VAL 33 H -0.21 0.72 0.20 -0.55 8.24 8.40 1cddA1 VAL 33 HA 0.03 0.22 0.91 -0.75 4.13 4.53 1cddA1 VAL 33 HB -0.10 0.02 -0.01 -0.04 2.12 1.99 1cddA1 VAL 33 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.76 1cddA1 VAL 33 HG23 -0.06 -0.02 -0.26 -0.04 0.95 0.57 1cddA1 PHE 34 H 0.24 0.36 0.27 -0.55 8.34 8.65 1cddA1 PHE 34 HA 0.03 0.43 1.18 -0.75 4.62 5.51 1cddA1 PHE 34 HB2 -0.12 -0.07 0.04 -0.04 3.15 2.97 1cddA1 PHE 34 HB3 -0.02 -0.08 0.03 -0.04 3.06 2.95 1cddA1 PHE 34 HD2 -0.06 -0.09 -0.25 -0.04 7.28 6.84 1cddA1 PHE 34 HE2 -0.15 -0.00 -0.20 -0.04 7.38 6.99 1cddA1 PHE 34 HZ -0.03 0.31 -0.53 -0.04 7.32 7.03 1cddA1 SER 35 H 0.23 0.34 0.38 -0.55 8.46 8.87 1cddA1 SER 35 HA 0.28 0.27 0.94 -0.75 4.49 5.22 1cddA1 SER 35 HB2 0.10 0.08 -0.25 -0.04 3.95 3.83 1cddA1 SER 35 HB3 0.09 0.02 -0.12 -0.04 3.93 3.88 1cddA1 ASN 36 H 0.30 0.33 0.27 -0.55 8.53 8.88 1cddA1 ASN 36 HA 0.31 0.36 0.82 -0.75 4.76 5.49 1cddA1 ASN 36 HB2 -0.10 -0.02 0.10 -0.04 2.88 2.82 1cddA1 ASN 36 HB3 -0.07 0.01 0.08 -0.04 2.79 2.76 1cddA1 ASN 36 HD21 -0.05 -0.11 0.21 -0.04 7.03 7.04 1cddA1 ASN 36 HD22 0.05 -0.01 0.38 -0.04 7.74 8.13 1cddA1 LYS 37 H 0.12 0.10 -0.14 -0.55 8.42 7.94 1cddA1 LYS 37 HA 0.06 0.18 1.16 -0.75 4.32 4.97 1cddA1 LYS 37 HB2 0.04 0.00 0.10 -0.04 1.87 1.97 1cddA1 LYS 37 HB3 0.04 -0.10 -0.06 -0.04 1.79 1.63 1cddA1 LYS 37 HG2 0.02 -0.05 0.02 -0.04 1.46 1.41 1cddA1 LYS 37 HG3 0.01 0.09 -0.08 -0.04 1.46 1.44 1cddA1 LYS 37 HD2 -0.00 0.01 0.07 -0.04 1.69 1.72 1cddA1 LYS 37 HD3 0.02 0.00 0.04 -0.04 1.68 1.70 1cddA1 LYS 37 HE2 -0.01 0.02 0.03 -0.04 2.99 2.98 1cddA1 LYS 37 HE3 -0.01 0.00 0.03 -0.04 2.99 2.97 1cddA1 ALA 38 H 0.05 0.20 0.08 -0.55 8.40 8.19 1cddA1 ALA 38 HA 0.04 0.10 0.16 -0.75 4.34 3.88 1cddA1 ALA 38 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 1cddA1 ASP 39 H 0.04 0.04 -0.21 -0.55 8.40 7.72 1cddA1 ASP 39 HA 0.04 0.23 0.74 -0.75 4.63 4.89 1cddA1 ASP 39 HB2 0.04 0.00 0.12 -0.04 2.71 2.84 1cddA1 ASP 39 HB3 0.03 0.04 0.02 -0.04 2.70 2.74 1cddA1 ALA 40 H 0.05 0.46 -0.15 -0.55 8.40 8.21 1cddA1 ALA 40 HA 0.08 -0.03 0.39 -0.75 4.34 4.02 1cddA1 ALA 40 HB3 0.06 0.05 -0.09 -0.04 1.41 1.39 1cddA1 PHE 41 H 0.21 0.15 0.21 -0.55 8.34 8.36 1cddA1 PHE 41 HA 0.00 0.03 0.35 -0.75 4.62 4.25 1cddA1 PHE 41 HB2 0.00 -0.00 0.18 -0.04 3.15 3.29 1cddA1 PHE 41 HB3 0.01 0.03 0.13 -0.04 3.06 3.18 1cddA1 PHE 41 HD2 -0.00 0.06 0.02 -0.04 7.28 7.32 1cddA1 PHE 41 HE2 -0.01 0.03 -0.01 -0.04 7.38 7.35 1cddA1 PHE 41 HZ -0.01 0.05 -0.03 -0.04 7.32 7.29 1cddA1 GLY 42 H 0.08 0.56 -0.30 -0.55 8.43 8.22 1cddA1 GLY 42 HA2 -0.09 0.04 0.40 -0.51 4.01 3.85 1cddA1 GLY 42 HA3 -0.01 -0.12 0.13 -0.51 4.01 3.50 1cddA1 LEU 43 H -0.06 0.63 -0.20 -0.55 8.37 8.20 1cddA1 LEU 43 HA -0.09 0.06 0.52 -0.75 4.35 4.08 1cddA1 LEU 43 HB2 -0.07 0.05 -0.05 -0.04 1.64 1.52 1cddA1 LEU 43 HB3 -0.07 -0.00 -0.07 -0.04 1.64 1.45 1cddA1 LEU 43 HG -0.01 0.01 -0.04 -0.04 1.64 1.56 1cddA1 LEU 43 HD13 -0.01 -0.00 -0.15 -0.04 0.93 0.73 1cddA1 LEU 43 HD23 -0.03 -0.02 -0.14 -0.04 0.89 0.66 1cddA1 GLU 44 H -0.30 0.28 -0.07 -0.55 8.60 7.96 1cddA1 GLU 44 HA -0.20 0.02 0.45 -0.75 4.29 3.80 1cddA1 GLU 44 HB2 -0.35 -0.04 0.12 -0.04 2.09 1.78 1cddA1 GLU 44 HB3 -1.34 0.15 0.20 -0.04 1.99 0.96 1cddA1 GLU 44 HG2 -0.30 -0.02 -0.04 -0.04 2.34 1.94 1cddA1 GLU 44 HG3 -0.30 -0.02 -0.27 -0.04 2.34 1.71 1cddA1 ARG 45 H -0.52 0.34 -0.08 -0.55 8.46 7.65 1cddA1 ARG 45 HA -0.19 -0.01 0.38 -0.75 4.34 3.77 1cddA1 ARG 45 HB2 -0.12 0.12 -0.02 -0.04 1.90 1.85 1cddA1 ARG 45 HB3 -0.09 -0.04 0.02 -0.04 1.80 1.65 1cddA1 ARG 45 HG2 -0.32 -0.02 -0.00 -0.04 1.67 1.29 1cddA1 ARG 45 HG3 -0.14 -0.09 0.14 -0.04 1.67 1.54 1cddA1 ARG 45 HD2 -0.02 0.02 -0.06 -0.04 3.22 3.11 1cddA1 ARG 45 HD3 -0.02 0.01 -0.05 -0.04 3.22 3.12 1cddA1 ALA 46 H -0.15 0.35 -0.39 -0.55 8.40 7.66 1cddA1 ALA 46 HA -0.09 -0.00 0.28 -0.75 4.34 3.78 1cddA1 ALA 46 HB3 -0.10 0.03 0.03 -0.04 1.41 1.34 1cddA1 ARG 47 H -0.12 0.44 -0.08 -0.55 8.46 8.14 1cddA1 ARG 47 HA -0.08 0.08 0.40 -0.75 4.34 3.99 1cddA1 ARG 47 HB2 -0.09 -0.02 0.08 -0.04 1.90 1.83 1cddA1 ARG 47 HB3 -0.10 0.03 0.22 -0.04 1.80 1.91 1cddA1 ARG 47 HG2 -0.06 0.02 -0.26 -0.04 1.67 1.34 1cddA1 ARG 47 HG3 -0.06 -0.00 -0.03 -0.04 1.67 1.54 1cddA1 ARG 47 HD2 -0.05 -0.02 -0.03 -0.04 3.22 3.07 1cddA1 ARG 47 HD3 -0.06 -0.04 -0.01 -0.04 3.22 3.07 1cddA1 GLN 48 H -0.10 0.48 0.05 -0.55 8.47 8.35 1cddA1 GLN 48 HA -0.04 -0.01 0.39 -0.75 4.36 3.94 1cddA1 GLN 48 HB2 -0.08 0.09 0.13 -0.04 2.15 2.26 1cddA1 GLN 48 HB3 -0.04 0.01 -0.05 -0.04 2.02 1.90 1cddA1 GLN 48 HG2 -0.01 -0.03 0.00 -0.04 2.40 2.31 1cddA1 GLN 48 HG3 -0.02 -0.01 0.06 -0.04 2.39 2.37 1cddA1 GLN 48 HE21 0.02 -0.06 -0.06 -0.04 6.97 6.82 1cddA1 GLN 48 HE22 0.04 -0.02 -0.04 -0.04 7.69 7.63 1cddA1 ALA 49 H -0.07 0.35 -0.49 -0.55 8.40 7.64 1cddA1 ALA 49 HA -0.04 0.13 0.68 -0.75 4.34 4.36 1cddA1 ALA 49 HB3 -0.05 -0.02 0.10 -0.04 1.41 1.40 1cddA1 GLY 50 H -0.05 0.52 -0.37 -0.55 8.43 7.98 1cddA1 GLY 50 HA2 -0.04 -0.04 0.32 -0.51 4.01 3.74 1cddA1 GLY 50 HA3 -0.03 0.05 0.49 -0.51 4.01 4.00 1cddA1 ILE 51 H -0.07 0.41 -0.15 -0.55 8.25 7.89 1cddA1 ILE 51 HA -0.07 0.11 0.50 -0.75 4.18 3.97 1cddA1 ILE 51 HB -0.08 -0.08 0.01 -0.04 1.89 1.70 1cddA1 ILE 51 HG12 -0.06 0.16 -0.03 -0.04 1.49 1.52 1cddA1 ILE 51 HG13 -0.05 0.04 -0.14 -0.04 1.21 1.02 1cddA1 ILE 51 HG23 -0.10 0.01 -0.49 -0.04 0.93 0.31 1cddA1 ILE 51 HD13 -0.05 -0.04 -0.07 -0.04 0.88 0.68 1cddA1 ALA 52 H -0.10 0.28 0.18 -0.55 8.40 8.21 1cddA1 ALA 52 HA -0.13 0.01 0.29 -0.75 4.34 3.75 1cddA1 ALA 52 HB3 -0.16 0.03 0.18 -0.04 1.41 1.43 1cddA1 THR 53 H -0.17 0.14 0.25 -0.55 8.28 7.96 1cddA1 THR 53 HA -0.21 0.25 0.85 -0.75 4.39 4.53 1cddA1 THR 53 HB -0.15 -0.02 0.12 -0.04 4.32 4.23 1cddA1 THR 53 HG23 -0.11 -0.05 -0.11 -0.04 1.22 0.91 1cddA1 HIS 54 H -0.23 0.35 0.25 -0.55 8.41 8.24 1cddA1 HIS 54 HA -0.19 0.09 0.25 -0.75 4.63 4.02 1cddA1 HIS 54 HB2 -1.44 0.01 0.02 -0.04 3.26 1.82 1cddA1 HIS 54 HB3 -0.40 -0.10 -0.08 -0.04 3.20 2.58 1cddA1 HIS 54 HD2 -0.52 0.03 -0.18 -0.04 6.97 6.26 1cddA1 HIS 54 HE1 0.03 -0.04 -0.00 -0.04 7.75 7.69 1cddA1 THR 55 H 0.04 0.25 0.05 -0.55 8.28 8.06 1cddA1 THR 55 HA 0.14 0.06 1.11 -0.75 4.39 4.94 1cddA1 THR 55 HB 0.07 -0.02 -0.15 -0.04 4.32 4.18 1cddA1 THR 55 HG23 -0.00 0.01 -0.16 -0.04 1.22 1.02 1cddA1 LEU 56 H 0.22 0.38 0.21 -0.55 8.37 8.63 1cddA1 LEU 56 HA 0.21 0.17 0.89 -0.75 4.35 4.86 1cddA1 LEU 56 HB2 0.02 -0.03 0.11 -0.04 1.64 1.70 1cddA1 LEU 56 HB3 -0.05 0.01 -0.06 -0.04 1.64 1.50 1cddA1 LEU 56 HG 0.15 -0.03 -0.36 -0.04 1.64 1.36 1cddA1 LEU 56 HD13 0.06 0.01 -0.10 -0.04 0.93 0.86 1cddA1 LEU 56 HD23 0.06 0.02 -0.11 -0.04 0.89 0.82 1cddA1 ILE 57 H 0.22 0.26 0.09 -0.55 8.25 8.26 1cddA1 ILE 57 HA 0.22 0.17 0.80 -0.75 4.18 4.62 1cddA1 ILE 57 HB 0.10 0.08 0.12 -0.04 1.89 2.15 1cddA1 ILE 57 HG12 0.06 -0.02 0.03 -0.04 1.49 1.52 1cddA1 ILE 57 HG13 0.10 0.15 0.11 -0.04 1.21 1.54 1cddA1 ILE 57 HG23 0.06 -0.02 0.01 -0.04 0.93 0.94 1cddA1 ILE 57 HD13 0.10 -0.05 -0.41 -0.04 0.88 0.47 1cddA1 ALA 58 H 0.25 0.30 0.16 -0.55 8.40 8.57 1cddA1 ALA 58 HA 0.46 0.05 0.46 -0.75 4.34 4.56 1cddA1 ALA 58 HB3 -0.06 0.02 0.12 -0.04 1.41 1.45 1cddA1 SER 59 H 0.10 0.09 -0.32 -0.55 8.46 7.78 1cddA1 SER 59 HA 0.07 0.09 0.40 -0.75 4.49 4.29 1cddA1 SER 59 HB2 0.02 0.06 0.14 -0.04 3.95 4.12 1cddA1 SER 59 HB3 0.03 0.01 0.08 -0.04 3.93 4.01 1cddA1 ALA 60 H 0.05 0.60 -0.39 -0.55 8.40 8.12 1cddA1 ALA 60 HA -0.15 0.14 0.76 -0.75 4.34 4.35 1cddA1 ALA 60 HB3 -0.37 0.01 0.11 -0.04 1.41 1.12 1cddA1 PHE 61 H 0.15 0.31 -0.20 -0.55 8.34 8.05 1cddA1 PHE 61 HA 0.06 0.36 1.20 -0.75 4.62 5.49 1cddA1 PHE 61 HB2 0.21 0.13 0.05 -0.04 3.15 3.50 1cddA1 PHE 61 HB3 0.14 -0.10 0.02 -0.04 3.06 3.08 1cddA1 PHE 61 HD2 0.19 -0.02 -0.10 -0.04 7.28 7.31 1cddA1 PHE 61 HE2 -0.03 -0.05 -0.09 -0.04 7.38 7.17 1cddA1 PHE 61 HZ -0.03 0.01 -0.06 -0.04 7.32 7.20 1cddA1 ASP 62 H 0.10 0.15 -0.04 -0.55 8.40 8.07 1cddA1 ASP 62 HA 0.07 0.02 0.39 -0.75 4.63 4.36 1cddA1 ASP 62 HB2 0.10 0.15 -0.28 -0.04 2.71 2.64 1cddA1 ASP 62 HB3 0.08 -0.04 0.02 -0.04 2.70 2.72 1cddA1 SER 63 H 0.14 0.50 0.23 -0.55 8.46 8.79 1cddA1 SER 63 HA 0.07 0.30 1.04 -0.75 4.49 5.14 1cddA1 SER 63 HB2 0.05 0.05 0.18 -0.04 3.95 4.19 1cddA1 SER 63 HB3 0.06 0.12 0.07 -0.04 3.93 4.15 1cddA1 ARG 64 H 0.05 0.27 0.08 -0.55 8.46 8.32 1cddA1 ARG 64 HA 0.07 0.04 0.45 -0.75 4.34 4.15 1cddA1 ARG 64 HB2 0.01 0.06 0.13 -0.04 1.90 2.06 1cddA1 ARG 64 HB3 0.03 0.02 0.14 -0.04 1.80 1.95 1cddA1 ARG 64 HG2 0.02 -0.01 -0.07 -0.04 1.67 1.57 1cddA1 ARG 64 HG3 -0.04 -0.01 0.08 -0.04 1.67 1.66 1cddA1 ARG 64 HD2 -0.00 -0.00 0.04 -0.04 3.22 3.21 1cddA1 ARG 64 HD3 0.00 0.04 -0.02 -0.04 3.22 3.21 1cddA1 GLU 65 H 0.05 0.06 -0.35 -0.55 8.60 7.82 1cddA1 GLU 65 HA 0.05 0.08 0.33 -0.75 4.29 3.99 1cddA1 GLU 65 HB2 0.05 -0.04 0.11 -0.04 2.09 2.16 1cddA1 GLU 65 HB3 0.04 0.08 0.06 -0.04 1.99 2.13 1cddA1 GLU 65 HG2 0.03 0.08 0.04 -0.04 2.34 2.45 1cddA1 GLU 65 HG3 0.04 0.06 0.04 -0.04 2.34 2.43 1cddA1 ALA 66 H 0.06 0.09 -0.19 -0.55 8.40 7.81 1cddA1 ALA 66 HA 0.01 0.04 0.25 -0.75 4.34 3.89 1cddA1 ALA 66 HB3 0.13 0.06 0.18 -0.04 1.41 1.74 1cddA1 TYR 67 H 0.08 0.33 -0.12 -0.55 8.29 8.03 1cddA1 TYR 67 HA -1.07 0.06 0.33 -0.75 4.56 3.12 1cddA1 TYR 67 HB2 -0.05 0.01 0.08 -0.04 3.06 3.07 1cddA1 TYR 67 HB3 -0.07 0.07 0.13 -0.04 2.98 3.07 1cddA1 TYR 67 HD2 0.13 0.04 -0.27 -0.04 7.15 7.01 1cddA1 TYR 67 HE2 0.16 -0.03 -0.37 -0.04 6.85 6.57 1cddA1 ASP 68 H 0.11 0.52 -0.17 -0.55 8.40 8.32 1cddA1 ASP 68 HA 0.20 -0.02 0.34 -0.75 4.63 4.39 1cddA1 ASP 68 HB2 0.11 0.18 0.14 -0.04 2.71 3.10 1cddA1 ASP 68 HB3 0.20 -0.06 -0.02 -0.04 2.70 2.77 1cddA1 ARG 69 H -0.00 0.58 -0.08 -0.55 8.46 8.41 1cddA1 ARG 69 HA -0.00 0.02 0.39 -0.75 4.34 3.99 1cddA1 ARG 69 HB2 -0.01 0.20 0.16 -0.04 1.90 2.22 1cddA1 ARG 69 HB3 -0.03 0.03 0.03 -0.04 1.80 1.79 1cddA1 ARG 69 HG2 -0.00 0.00 0.04 -0.04 1.67 1.67 1cddA1 ARG 69 HG3 0.01 -0.03 0.02 -0.04 1.67 1.63 1cddA1 ARG 69 HD2 -0.00 0.02 -0.03 -0.04 3.22 3.16 1cddA1 ARG 69 HD3 0.01 0.00 -0.02 -0.04 3.22 3.16 1cddA1 GLU 70 H -0.18 0.57 -0.14 -0.55 8.60 8.31 1cddA1 GLU 70 HA 0.00 0.03 0.47 -0.75 4.29 4.04 1cddA1 GLU 70 HB2 -0.24 0.03 0.12 -0.04 2.09 1.95 1cddA1 GLU 70 HB3 -0.57 0.10 0.15 -0.04 1.99 1.63 1cddA1 GLU 70 HG2 0.12 -0.02 -0.05 -0.04 2.34 2.35 1cddA1 GLU 70 HG3 -0.01 -0.04 -0.28 -0.04 2.34 1.97 1cddA1 LEU 71 H -0.24 0.70 0.06 -0.55 8.37 8.35 1cddA1 LEU 71 HA -0.07 -0.01 0.32 -0.75 4.35 3.84 1cddA1 LEU 71 HB2 -0.25 -0.02 0.05 -0.04 1.64 1.37 1cddA1 LEU 71 HB3 0.03 0.03 0.11 -0.04 1.64 1.77 1cddA1 LEU 71 HG -0.01 0.05 -0.24 -0.04 1.64 1.40 1cddA1 LEU 71 HD13 -0.11 -0.01 -0.06 -0.04 0.93 0.70 1cddA1 LEU 71 HD23 0.14 -0.03 -0.09 -0.04 0.89 0.87 1cddA1 ILE 72 H -0.01 0.59 -0.25 -0.55 8.25 8.03 1cddA1 ILE 72 HA -0.08 0.00 0.39 -0.75 4.18 3.74 1cddA1 ILE 72 HB -0.10 0.11 0.15 -0.04 1.89 2.01 1cddA1 ILE 72 HG12 -0.18 0.01 0.01 -0.04 1.49 1.28 1cddA1 ILE 72 HG13 0.07 -0.09 0.02 -0.04 1.21 1.17 1cddA1 ILE 72 HG23 -0.67 -0.00 -0.09 -0.04 0.93 0.13 1cddA1 ILE 72 HD13 -0.04 -0.02 -0.18 -0.04 0.88 0.60 1cddA1 HIS 73 H 0.05 0.55 -0.04 -0.55 8.41 8.43 1cddA1 HIS 73 HA -0.04 -0.01 0.39 -0.75 4.63 4.21 1cddA1 HIS 73 HB2 -0.03 0.02 0.15 -0.04 3.26 3.36 1cddA1 HIS 73 HB3 -0.03 0.16 0.25 -0.04 3.20 3.54 1cddA1 HIS 73 HD2 0.00 -0.03 -0.06 -0.04 6.97 6.84 1cddA1 HIS 73 HE1 -0.02 -0.00 -0.03 -0.04 7.75 7.65 1cddA1 GLU 74 H -0.04 0.58 -0.09 -0.55 8.60 8.51 1cddA1 GLU 74 HA -0.30 0.03 0.49 -0.75 4.29 3.75 1cddA1 GLU 74 HB2 0.14 0.04 0.02 -0.04 2.09 2.25 1cddA1 GLU 74 HB3 0.03 -0.02 -0.03 -0.04 1.99 1.93 1cddA1 GLU 74 HG2 -0.07 -0.01 -0.02 -0.04 2.34 2.21 1cddA1 GLU 74 HG3 0.06 0.07 0.00 -0.04 2.34 2.43 1cddA1 ILE 75 H -0.16 0.49 -0.19 -0.55 8.25 7.84 1cddA1 ILE 75 HA 0.01 0.01 0.46 -0.75 4.18 3.91 1cddA1 ILE 75 HB -0.21 0.08 0.15 -0.04 1.89 1.87 1cddA1 ILE 75 HG12 -1.29 -0.08 -0.08 -0.04 1.49 0.00 1cddA1 ILE 75 HG13 -0.94 0.13 0.02 -0.04 1.21 0.39 1cddA1 ILE 75 HG23 -0.27 -0.02 -0.12 -0.04 0.93 0.48 1cddA1 ILE 75 HD13 -0.48 -0.06 -0.15 -0.04 0.88 0.15 1cddA1 ASP 76 H -0.05 0.54 -0.20 -0.55 8.40 8.14 1cddA1 ASP 76 HA 0.06 0.05 0.19 -0.75 4.63 4.18 1cddA1 ASP 76 HB2 -0.02 0.16 0.18 -0.04 2.71 2.99 1cddA1 ASP 76 HB3 0.02 -0.05 0.05 -0.04 2.70 2.68 1cddA1 MET 77 H -0.20 0.31 -0.22 -0.55 8.47 7.82 1cddA1 MET 77 HA -0.15 0.02 0.25 -0.75 4.52 3.88 1cddA1 MET 77 HB2 -0.38 -0.02 0.07 -0.04 2.15 1.77 1cddA1 MET 77 HB3 -0.27 -0.05 0.10 -0.04 2.03 1.77 1cddA1 MET 77 HG2 -0.45 0.28 0.05 -0.04 2.63 2.47 1cddA1 MET 77 HG3 -1.07 -0.01 -0.06 -0.04 2.56 1.38 1cddA1 MET 77 HE3 -0.20 -0.00 0.00 -0.04 2.10 1.86 1cddA1 TYR 78 H -0.03 0.42 -0.55 -0.55 8.29 7.57 1cddA1 TYR 78 HA 0.03 0.06 0.38 -0.75 4.56 4.27 1cddA1 TYR 78 HB2 0.06 0.18 0.01 -0.04 3.06 3.26 1cddA1 TYR 78 HB3 0.05 -0.07 -0.01 -0.04 2.98 2.91 1cddA1 TYR 78 HD2 0.11 0.09 0.00 -0.04 7.15 7.31 1cddA1 TYR 78 HE2 -0.03 -0.03 -0.03 -0.04 6.85 6.72 1cddA1 ALA 79 H 0.03 0.45 -0.55 -0.55 8.40 7.78 1cddA1 ALA 79 HA 0.06 0.07 0.34 -0.75 4.34 4.04 1cddA1 ALA 79 HB3 0.03 -0.01 0.08 -0.04 1.41 1.47 1cddA1 PRO 80 HA 0.07 0.21 0.38 -0.51 4.44 4.60 1cddA1 PRO 80 HB2 0.04 0.00 -0.26 -0.04 2.28 2.02 1cddA1 PRO 80 HB3 0.05 -0.01 -0.15 -0.04 2.02 1.86 1cddA1 PRO 80 HG2 0.18 0.00 -0.06 -0.04 2.03 2.12 1cddA1 PRO 80 HG3 0.08 -0.05 -0.13 -0.04 2.03 1.88 1cddA1 PRO 80 HD2 0.11 0.05 0.08 -0.04 3.68 3.88 1cddA1 PRO 80 HD3 0.11 0.24 -0.04 -0.04 3.65 3.93 1cddA1 ASP 81 H 0.08 0.48 0.36 -0.55 8.40 8.78 1cddA1 ASP 81 HA 0.12 0.14 0.98 -0.75 4.63 5.12 1cddA1 ASP 81 HB2 0.16 0.05 0.06 -0.04 2.71 2.93 1cddA1 ASP 81 HB3 0.18 -0.01 0.09 -0.04 2.70 2.91 1cddA1 VAL 82 H 0.07 0.35 0.11 -0.55 8.24 8.22 1cddA1 VAL 82 HA -0.04 0.24 0.71 -0.75 4.13 4.28 1cddA1 VAL 82 HB -0.06 0.08 -0.10 -0.04 2.12 2.00 1cddA1 VAL 82 HG13 -0.04 -0.04 -0.08 -0.04 0.97 0.77 1cddA1 VAL 82 HG23 -0.47 -0.00 -0.11 -0.04 0.95 0.33 1cddA1 VAL 83 H -0.06 0.42 -0.05 -0.55 8.24 8.00 1cddA1 VAL 83 HA -0.12 0.14 0.95 -0.75 4.13 4.35 1cddA1 VAL 83 HB -0.25 0.04 0.05 -0.04 2.12 1.92 1cddA1 VAL 83 HG13 -0.16 0.01 -0.16 -0.04 0.97 0.62 1cddA1 VAL 83 HG23 -0.29 -0.04 -0.13 -0.04 0.95 0.45 1cddA1 VAL 84 H -0.14 0.43 0.12 -0.55 8.24 8.10 1cddA1 VAL 84 HA -0.10 0.16 1.14 -0.75 4.13 4.57 1cddA1 VAL 84 HB -0.30 0.03 -0.06 -0.04 2.12 1.75 1cddA1 VAL 84 HG13 -0.23 0.04 -0.17 -0.04 0.97 0.57 1cddA1 VAL 84 HG23 -0.32 -0.02 -0.28 -0.04 0.95 0.29 1cddA1 LEU 85 H -0.02 0.65 0.30 -0.55 8.37 8.76 1cddA1 LEU 85 HA -0.04 0.03 0.83 -0.75 4.35 4.42 1cddA1 LEU 85 HB2 0.04 -0.01 0.28 -0.04 1.64 1.91 1cddA1 LEU 85 HB3 0.10 -0.15 0.17 -0.04 1.64 1.72 1cddA1 LEU 85 HG -0.01 0.24 0.12 -0.04 1.64 1.95 1cddA1 LEU 85 HD13 0.09 -0.02 0.01 -0.04 0.93 0.96 1cddA1 LEU 85 HD23 -0.17 -0.02 -0.10 -0.04 0.89 0.56 1cddA1 ALA 86 H 0.07 0.67 0.18 -0.55 8.40 8.77 1cddA1 ALA 86 HA 0.20 0.10 0.51 -0.75 4.34 4.40 1cddA1 ALA 86 HB3 0.07 0.01 -0.01 -0.04 1.41 1.44 1cddA1 GLY 87 H 0.12 0.25 -0.00 -0.55 8.43 8.24 1cddA1 GLY 87 HA2 0.09 0.10 0.27 -0.51 4.01 3.96 1cddA1 GLY 87 HA3 0.09 -0.04 0.79 -0.51 4.01 4.35 1cddA1 PHE 88 H 0.22 0.11 -0.13 -0.55 8.34 7.98 1cddA1 PHE 88 HA 0.01 0.03 0.04 -0.75 4.62 3.94 1cddA1 PHE 88 HB2 -0.00 0.08 -0.17 -0.04 3.15 3.02 1cddA1 PHE 88 HB3 -0.02 0.02 0.10 -0.04 3.06 3.11 1cddA1 PHE 88 HD2 -0.05 0.06 -0.18 -0.04 7.28 7.06 1cddA1 PHE 88 HE2 -0.10 -0.03 -0.15 -0.04 7.38 7.06 1cddA1 PHE 88 HZ 0.02 0.02 -0.12 -0.04 7.32 7.20 1cddA1 MET 89 H -0.17 0.15 0.13 -0.55 8.47 8.03 1cddA1 MET 89 HA -0.13 0.18 0.80 -0.75 4.52 4.62 1cddA1 MET 89 HB2 -0.10 -0.04 0.21 -0.04 2.15 2.18 1cddA1 MET 89 HB3 -0.13 -0.00 0.20 -0.04 2.03 2.05 1cddA1 MET 89 HG2 -0.04 -0.02 0.01 -0.04 2.63 2.53 1cddA1 MET 89 HG3 -0.06 0.03 -0.01 -0.04 2.56 2.49 1cddA1 MET 89 HE3 0.00 -0.01 -0.04 -0.04 2.10 2.01 1cddA1 ARG 90 H -0.34 0.44 -0.09 -0.55 8.46 7.92 1cddA1 ARG 90 HA -0.31 0.17 0.59 -0.75 4.34 4.04 1cddA1 ARG 90 HB2 -0.75 0.01 -0.09 -0.04 1.90 1.04 1cddA1 ARG 90 HB3 -0.76 -0.05 -0.14 -0.04 1.80 0.80 1cddA1 ARG 90 HG2 -0.17 0.06 -0.54 -0.04 1.67 0.99 1cddA1 ARG 90 HG3 -0.27 -0.03 0.03 -0.04 1.67 1.35 1cddA1 ARG 90 HD2 -0.01 -0.02 -0.09 -0.04 3.22 3.06 1cddA1 ARG 90 HD3 -0.11 -0.02 -0.10 -0.04 3.22 2.95 1cddA1 ILE 91 H -0.14 0.15 0.06 -0.55 8.25 7.77 1cddA1 ILE 91 HA -0.05 0.14 0.92 -0.75 4.18 4.44 1cddA1 ILE 91 HB -0.06 -0.06 0.18 -0.04 1.89 1.91 1cddA1 ILE 91 HG12 -0.03 0.05 0.04 -0.04 1.49 1.51 1cddA1 ILE 91 HG13 -0.06 -0.06 -0.03 -0.04 1.21 1.01 1cddA1 ILE 91 HG23 -0.01 0.03 -0.07 -0.04 0.93 0.84 1cddA1 ILE 91 HD13 -0.03 0.01 0.02 -0.04 0.88 0.84 1cddA1 LEU 92 H -0.01 0.17 0.05 -0.55 8.37 8.03 1cddA1 LEU 92 HA -0.06 0.05 0.60 -0.75 4.35 4.19 1cddA1 LEU 92 HB2 0.05 -0.06 0.09 -0.04 1.64 1.67 1cddA1 LEU 92 HB3 0.05 0.01 0.05 -0.04 1.64 1.70 1cddA1 LEU 92 HG -0.01 0.10 -0.06 -0.04 1.64 1.62 1cddA1 LEU 92 HD13 0.05 -0.00 -0.02 -0.04 0.93 0.91 1cddA1 LEU 92 HD23 -0.55 -0.00 -0.07 -0.04 0.89 0.23 1cddA1 SER 93 H 0.09 0.04 0.14 -0.55 8.46 8.19 1cddA1 SER 93 HA 0.07 0.29 0.76 -0.75 4.49 4.85 1cddA1 SER 93 HB2 0.08 0.21 0.05 -0.04 3.95 4.25 1cddA1 SER 93 HB3 0.08 0.02 0.03 -0.04 3.93 4.02 1cddA1 PRO 94 HA 0.11 -0.11 0.56 -0.51 4.44 4.49 1cddA1 PRO 94 HB2 0.06 0.08 0.04 -0.04 2.28 2.42 1cddA1 PRO 94 HB3 0.07 0.09 0.05 -0.04 2.02 2.19 1cddA1 PRO 94 HG2 0.05 0.03 0.17 -0.04 2.03 2.25 1cddA1 PRO 94 HG3 0.05 0.11 0.07 -0.04 2.03 2.21 1cddA1 PRO 94 HD2 0.06 0.09 0.25 -0.04 3.68 4.04 1cddA1 PRO 94 HD3 0.06 0.23 0.04 -0.04 3.65 3.94 1cddA1 ALA 95 H 0.11 -0.08 -0.17 -0.55 8.40 7.72 1cddA1 ALA 95 HA 0.07 0.12 0.24 -0.75 4.34 4.02 1cddA1 ALA 95 HB3 0.09 0.03 0.10 -0.04 1.41 1.59 1cddA1 PHE 96 H 0.27 0.13 -0.28 -0.55 8.34 7.90 1cddA1 PHE 96 HA 0.15 0.18 0.48 -0.75 4.62 4.68 1cddA1 PHE 96 HB2 0.09 -0.03 0.12 -0.04 3.15 3.28 1cddA1 PHE 96 HB3 0.09 0.03 0.19 -0.04 3.06 3.34 1cddA1 PHE 96 HD2 0.07 -0.01 -0.14 -0.04 7.28 7.16 1cddA1 PHE 96 HE2 -0.16 0.04 -0.13 -0.04 7.38 7.08 1cddA1 PHE 96 HZ -0.45 0.04 -0.11 -0.04 7.32 6.76 1cddA1 VAL 97 H 0.32 0.42 0.03 -0.55 8.24 8.47 1cddA1 VAL 97 HA 0.26 0.12 0.20 -0.75 4.13 3.94 1cddA1 VAL 97 HB 0.15 0.20 -0.17 -0.04 2.12 2.26 1cddA1 VAL 97 HG13 0.21 -0.09 -0.03 -0.04 0.97 1.02 1cddA1 VAL 97 HG23 0.14 0.07 0.09 -0.04 0.95 1.21 1cddA1 SER 98 H 0.11 -0.27 -0.31 -0.55 8.46 7.44 1cddA1 SER 98 HA 0.03 0.13 0.28 -0.75 4.49 4.18 1cddA1 SER 98 HB2 0.02 0.13 -0.02 -0.04 3.95 4.05 1cddA1 SER 98 HB3 0.02 0.08 0.05 -0.04 3.93 4.04 1cddA1 HIS 99 H 0.05 0.28 -0.44 -0.55 8.41 7.76 1cddA1 HIS 99 HA -0.23 0.01 0.33 -0.75 4.63 3.98 1cddA1 HIS 99 HB2 -0.20 0.23 0.23 -0.04 3.26 3.47 1cddA1 HIS 99 HB3 -0.54 0.09 0.13 -0.04 3.20 2.84 1cddA1 HIS 99 HD2 -1.75 0.03 -0.21 -0.04 6.97 4.99 1cddA1 HIS 99 HE1 -0.13 -0.02 -0.02 -0.04 7.75 7.53 1cddA1 TYR 100 H 0.05 0.21 -0.14 -0.55 8.29 7.87 1cddA1 TYR 100 HA -0.01 0.34 1.08 -0.75 4.56 5.21 1cddA1 TYR 100 HB2 -0.14 -0.05 0.01 -0.04 3.06 2.84 1cddA1 TYR 100 HB3 -0.06 -0.06 0.07 -0.04 2.98 2.89 1cddA1 TYR 100 HD2 -0.46 0.11 -0.05 -0.04 7.15 6.70 1cddA1 TYR 100 HE2 -0.46 -0.01 -0.07 -0.04 6.85 6.27 1cddA1 ALA 101 H 0.02 0.32 -0.40 -0.55 8.40 7.80 1cddA1 ALA 101 HA 0.06 0.10 0.41 -0.75 4.34 4.15 1cddA1 ALA 101 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 1cddA1 GLY 102 H 0.08 0.18 0.03 -0.55 8.43 8.18 1cddA1 GLY 102 HA2 0.16 0.26 1.02 -0.51 4.01 4.94 1cddA1 GLY 102 HA3 0.06 -0.02 0.39 -0.51 4.01 3.93 1cddA1 ARG 103 H 0.15 0.50 -0.02 -0.55 8.46 8.54 1cddA1 ARG 103 HA 0.14 0.20 0.82 -0.75 4.34 4.74 1cddA1 ARG 103 HB2 0.17 0.14 0.07 -0.04 1.90 2.23 1cddA1 ARG 103 HB3 0.11 -0.17 -0.09 -0.04 1.80 1.62 1cddA1 ARG 103 HG2 0.30 0.23 0.17 -0.04 1.67 2.32 1cddA1 ARG 103 HG3 0.17 -0.23 -0.13 -0.04 1.67 1.44 1cddA1 ARG 103 HD2 0.15 0.10 -0.09 -0.04 3.22 3.35 1cddA1 ARG 103 HD3 0.12 -0.07 0.03 -0.04 3.22 3.26 1cddA1 LEU 104 H 0.13 0.26 -0.01 -0.55 8.37 8.20 1cddA1 LEU 104 HA -0.03 0.40 1.00 -0.75 4.35 4.97 1cddA1 LEU 104 HB2 0.13 -0.04 0.03 -0.04 1.64 1.73 1cddA1 LEU 104 HB3 0.13 0.16 0.12 -0.04 1.64 2.00 1cddA1 LEU 104 HG 0.06 -0.05 -0.14 -0.04 1.64 1.47 1cddA1 LEU 104 HD13 0.06 0.03 -0.01 -0.04 0.93 0.97 1cddA1 LEU 104 HD23 0.25 -0.02 -0.07 -0.04 0.89 1.01 1cddA1 LEU 105 H -0.11 0.40 0.34 -0.55 8.37 8.45 1cddA1 LEU 105 HA -0.23 0.26 0.91 -0.75 4.35 4.53 1cddA1 LEU 105 HB2 -0.04 -0.11 0.05 -0.04 1.64 1.49 1cddA1 LEU 105 HB3 -0.05 -0.03 0.02 -0.04 1.64 1.53 1cddA1 LEU 105 HG -0.35 0.10 -0.23 -0.04 1.64 1.11 1cddA1 LEU 105 HD13 -0.27 -0.01 -0.16 -0.04 0.93 0.46 1cddA1 LEU 105 HD23 -0.58 0.02 -0.23 -0.04 0.89 0.05 1cddA1 ASN 106 H -0.38 0.51 0.32 -0.55 8.53 8.44 1cddA1 ASN 106 HA -0.10 0.19 0.75 -0.75 4.76 4.85 1cddA1 ASN 106 HB2 -0.28 -0.01 -0.22 -0.04 2.88 2.33 1cddA1 ASN 106 HB3 -0.87 0.05 -0.06 -0.04 2.79 1.87 1cddA1 ASN 106 HD21 0.12 -0.04 0.01 -0.04 7.03 7.07 1cddA1 ASN 106 HD22 0.02 0.00 -0.06 -0.04 7.74 7.66 1cddA1 ILE 107 H -0.20 0.14 0.21 -0.55 8.25 7.85 1cddA1 ILE 107 HA -0.37 0.26 0.92 -0.75 4.18 4.24 1cddA1 ILE 107 HB -1.10 0.07 -0.06 -0.04 1.89 0.76 1cddA1 ILE 107 HG12 -0.13 -0.09 -0.09 -0.04 1.49 1.14 1cddA1 ILE 107 HG13 -0.16 -0.00 0.04 -0.04 1.21 1.04 1cddA1 ILE 107 HG23 -0.03 -0.02 -0.03 -0.04 0.93 0.81 1cddA1 ILE 107 HD13 -0.38 0.02 -0.05 -0.04 0.88 0.43 1cddA1 HIS 108 H -0.04 0.29 0.20 -0.55 8.41 8.31 1cddA1 HIS 108 HA -0.01 0.17 0.51 -0.75 4.63 4.54 1cddA1 HIS 108 HB2 -0.01 0.08 0.10 -0.04 3.26 3.40 1cddA1 HIS 108 HB3 -0.02 0.01 -0.03 -0.04 3.20 3.12 1cddA1 HIS 108 HD2 -0.08 0.03 -0.09 -0.04 6.97 6.79 1cddA1 HIS 108 HE1 0.08 -0.08 -0.01 -0.04 7.75 7.69 1cddA1 PRO 109 HA 0.00 0.03 0.50 -0.51 4.44 4.46 1cddA1 PRO 109 HB2 -0.01 0.07 0.21 -0.04 2.28 2.51 1cddA1 PRO 109 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 1cddA1 PRO 109 HG2 0.01 0.05 0.05 -0.04 2.03 2.10 1cddA1 PRO 109 HG3 0.03 -0.01 -0.04 -0.04 2.03 1.97 1cddA1 PRO 109 HD2 -0.03 0.17 0.13 -0.04 3.68 3.91 1cddA1 PRO 109 HD3 0.13 0.17 0.16 -0.04 3.65 4.07 1cddA1 GLY 133 H 0.01 0.31 0.34 -0.55 8.43 8.53 1cddA1 GLY 133 HA2 -0.01 0.04 0.04 -0.51 4.01 3.57 1cddA1 GLY 133 HA3 -0.01 0.08 0.48 -0.51 4.01 4.04 1cddA1 THR 134 H -0.01 -0.16 0.39 -0.55 8.28 7.95 1cddA1 THR 134 HA -0.01 0.08 0.65 -0.75 4.39 4.36 1cddA1 THR 134 HB -0.04 0.01 -0.07 -0.04 4.32 4.18 1cddA1 THR 134 HG23 -0.06 -0.04 0.02 -0.04 1.22 1.10 1cddA1 SER 135 H -0.01 0.19 0.20 -0.55 8.46 8.29 1cddA1 SER 135 HA -0.02 0.30 0.94 -0.75 4.49 4.95 1cddA1 SER 135 HB2 0.01 0.13 0.01 -0.04 3.95 4.06 1cddA1 SER 135 HB3 0.01 -0.01 -0.02 -0.04 3.93 3.87 1cddA1 VAL 136 H -0.08 0.45 0.26 -0.55 8.24 8.32 1cddA1 VAL 136 HA -0.19 0.27 1.14 -0.75 4.13 4.59 1cddA1 VAL 136 HB -0.58 -0.07 0.09 -0.04 2.12 1.51 1cddA1 VAL 136 HG13 -0.18 -0.01 -0.07 -0.04 0.97 0.67 1cddA1 VAL 136 HG23 -0.20 0.00 -0.09 -0.04 0.95 0.62 1cddA1 HIS 137 H -0.23 0.57 0.30 -0.55 8.41 8.51 1cddA1 HIS 137 HA -0.07 0.08 0.71 -0.75 4.63 4.58 1cddA1 HIS 137 HB2 0.01 0.14 -0.48 -0.04 3.26 2.90 1cddA1 HIS 137 HB3 -0.05 -0.03 -0.50 -0.04 3.20 2.58 1cddA1 HIS 137 HD2 0.03 0.07 -0.72 -0.04 6.97 6.31 1cddA1 HIS 137 HE1 -0.51 -0.09 -0.19 -0.04 7.75 6.91 1cddA1 PHE 138 H 0.26 0.60 0.02 -0.55 8.34 8.67 1cddA1 PHE 138 HA -0.04 0.18 0.75 -0.75 4.62 4.75 1cddA1 PHE 138 HB2 0.08 -0.03 0.08 -0.04 3.15 3.24 1cddA1 PHE 138 HB3 0.07 0.05 -0.10 -0.04 3.06 3.03 1cddA1 PHE 138 HD2 0.06 0.08 -0.12 -0.04 7.28 7.27 1cddA1 PHE 138 HE2 0.18 0.10 -0.17 -0.04 7.38 7.45 1cddA1 PHE 138 HZ 0.33 0.05 -0.31 -0.04 7.32 7.36 1cddA1 VAL 139 H -0.01 0.42 0.07 -0.55 8.24 8.18 1cddA1 VAL 139 HA 0.15 0.04 0.19 -0.75 4.13 3.76 1cddA1 VAL 139 HB 0.07 0.04 0.06 -0.04 2.12 2.25 1cddA1 VAL 139 HG13 0.13 -0.07 -0.14 -0.04 0.97 0.85 1cddA1 VAL 139 HG23 -0.11 0.01 -0.20 -0.04 0.95 0.60 1cddA1 THR 140 H 0.17 0.73 0.54 -0.55 8.28 9.17 1cddA1 THR 140 HA 0.12 0.33 1.05 -0.75 4.39 5.14 1cddA1 THR 140 HB 0.09 -0.07 0.01 -0.04 4.32 4.31 1cddA1 THR 140 HG23 0.07 -0.01 0.10 -0.04 1.22 1.34 1cddA1 ASP 141 H 0.12 0.02 0.00 -0.55 8.40 8.00 1cddA1 ASP 141 HA 0.09 0.16 0.50 -0.75 4.63 4.63 1cddA1 ASP 141 HB2 0.06 0.01 0.15 -0.04 2.71 2.89 1cddA1 ASP 141 HB3 0.07 0.21 -0.40 -0.04 2.70 2.53 1cddA1 GLU 142 H 0.11 0.13 -0.02 -0.55 8.60 8.27 1cddA1 GLU 142 HA 0.08 -0.01 0.25 -0.75 4.29 3.85 1cddA1 GLU 142 HB2 0.07 0.03 -0.25 -0.04 2.09 1.90 1cddA1 GLU 142 HB3 0.08 -0.11 -0.67 -0.04 1.99 1.25 1cddA1 GLU 142 HG2 0.05 0.05 -0.31 -0.04 2.34 2.09 1cddA1 GLU 142 HG3 0.04 -0.03 -0.01 -0.04 2.34 2.31 1cddA1 LEU 143 H 0.07 0.18 -0.92 -0.55 8.37 7.16 1cddA1 LEU 143 HA 0.04 0.16 0.41 -0.75 4.35 4.20 1cddA1 LEU 143 HB2 0.04 -0.02 0.17 -0.04 1.64 1.79 1cddA1 LEU 143 HB3 0.03 0.01 0.17 -0.04 1.64 1.80 1cddA1 LEU 143 HG 0.04 0.04 -0.33 -0.04 1.64 1.35 1cddA1 LEU 143 HD13 0.03 0.00 -0.02 -0.04 0.93 0.90 1cddA1 LEU 143 HD23 0.02 0.00 0.01 -0.04 0.89 0.88 1cddA1 ASP 144 H 0.10 0.04 -0.18 -0.55 8.40 7.82 1cddA1 ASP 144 HA 0.17 -0.07 0.19 -0.75 4.63 4.17 1cddA1 ASP 144 HB2 0.13 -0.06 -0.13 -0.04 2.71 2.62 1cddA1 ASP 144 HB3 0.18 0.11 -0.12 -0.04 2.70 2.83 1cddA1 GLY 145 H 0.11 -0.11 -0.37 -0.55 8.43 7.51 1cddA1 GLY 145 HA2 0.03 0.21 0.63 -0.51 4.01 4.37 1cddA1 GLY 145 HA3 0.06 0.06 0.23 -0.51 4.01 3.86 1cddA1 GLY 146 H 0.06 0.31 0.18 -0.55 8.43 8.43 1cddA1 GLY 146 HA2 0.12 -0.00 0.24 -0.51 4.01 3.86 1cddA1 GLY 146 HA3 0.23 0.58 0.68 -0.51 4.01 4.99 1cddA1 PRO 147 HA 0.08 0.07 0.58 -0.51 4.44 4.66 1cddA1 PRO 147 HB2 0.17 0.03 -0.12 -0.04 2.28 2.32 1cddA1 PRO 147 HB3 0.04 0.18 -0.09 -0.04 2.02 2.11 1cddA1 PRO 147 HG2 0.29 -0.02 -0.00 -0.04 2.03 2.26 1cddA1 PRO 147 HG3 0.03 -0.03 -0.36 -0.04 2.03 1.63 1cddA1 PRO 147 HD2 0.15 0.15 0.19 -0.04 3.68 4.13 1cddA1 PRO 147 HD3 0.08 0.20 0.04 -0.04 3.65 3.93 1cddA1 VAL 148 H 0.07 0.16 0.17 -0.55 8.24 8.09 1cddA1 VAL 148 HA 0.14 -0.01 0.54 -0.75 4.13 4.04 1cddA1 VAL 148 HB 0.05 0.03 -0.09 -0.04 2.12 2.06 1cddA1 VAL 148 HG13 0.01 0.01 0.04 -0.04 0.97 0.99 1cddA1 VAL 148 HG23 0.05 -0.04 -0.47 -0.04 0.95 0.45 1cddA1 ILE 149 H 0.07 0.56 0.35 -0.55 8.25 8.67 1cddA1 ILE 149 HA 0.18 0.19 0.75 -0.75 4.18 4.55 1cddA1 ILE 149 HB 0.02 -0.07 -0.10 -0.04 1.89 1.70 1cddA1 ILE 149 HG12 0.27 0.04 -0.17 -0.04 1.49 1.60 1cddA1 ILE 149 HG13 0.11 0.02 -0.17 -0.04 1.21 1.13 1cddA1 ILE 149 HG23 0.42 0.00 -0.20 -0.04 0.93 1.12 1cddA1 ILE 149 HD13 -0.73 -0.01 -0.27 -0.04 0.88 -0.17 1cddA1 LEU 150 H 0.05 0.39 0.22 -0.55 8.37 8.48 1cddA1 LEU 150 HA 0.14 0.01 0.54 -0.75 4.35 4.28 1cddA1 LEU 150 HB2 0.22 0.19 -0.22 -0.04 1.64 1.79 1cddA1 LEU 150 HB3 -0.03 -0.11 -0.03 -0.04 1.64 1.43 1cddA1 LEU 150 HG 0.05 0.03 -0.12 -0.04 1.64 1.56 1cddA1 LEU 150 HD13 0.25 -0.02 0.08 -0.04 0.93 1.20 1cddA1 LEU 150 HD23 -0.05 -0.00 -0.06 -0.04 0.89 0.74 1cddA1 GLN 151 H 0.09 0.20 0.24 -0.55 8.47 8.45 1cddA1 GLN 151 HA 0.01 0.18 0.99 -0.75 4.36 4.79 1cddA1 GLN 151 HB2 0.06 -0.03 0.10 -0.04 2.15 2.24 1cddA1 GLN 151 HB3 0.03 0.02 -0.01 -0.04 2.02 2.01 1cddA1 GLN 151 HG2 0.02 -0.06 0.06 -0.04 2.40 2.38 1cddA1 GLN 151 HG3 0.05 0.20 -0.13 -0.04 2.39 2.46 1cddA1 GLN 151 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.88 1cddA1 GLN 151 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 1cddA1 ALA 152 H 0.01 0.97 0.33 -0.55 8.40 9.15 1cddA1 ALA 152 HA 0.03 0.07 0.72 -0.75 4.34 4.42 1cddA1 ALA 152 HB3 0.00 -0.01 0.02 -0.04 1.41 1.38 1cddA1 LYS 153 H 0.01 0.15 0.16 -0.55 8.42 8.19 1cddA1 LYS 153 HA -0.01 0.38 1.17 -0.75 4.32 5.11 1cddA1 LYS 153 HB2 -0.02 0.02 0.08 -0.04 1.87 1.91 1cddA1 LYS 153 HB3 -0.01 0.00 -0.01 -0.04 1.79 1.73 1cddA1 LYS 153 HG2 -0.00 -0.02 0.02 -0.04 1.46 1.42 1cddA1 LYS 153 HG3 -0.01 -0.01 -0.12 -0.04 1.46 1.28 1cddA1 LYS 153 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.61 1cddA1 LYS 153 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 1cddA1 LYS 153 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.85 1cddA1 LYS 153 HE3 -0.04 -0.02 -0.11 -0.04 2.99 2.78 1cddA1 VAL 154 H -0.02 0.19 0.16 -0.55 8.24 8.03 1cddA1 VAL 154 HA -0.01 0.27 1.03 -0.75 4.13 4.67 1cddA1 VAL 154 HB 0.00 0.05 -0.06 -0.04 2.12 2.07 1cddA1 VAL 154 HG13 -0.01 0.03 -0.25 -0.04 0.97 0.70 1cddA1 VAL 154 HG23 -0.02 -0.02 -0.12 -0.04 0.95 0.74 1cddA1 PRO 155 HA -0.20 0.06 0.91 -0.51 4.44 4.69 1cddA1 PRO 155 HB2 -0.92 0.02 -0.14 -0.04 2.28 1.21 1cddA1 PRO 155 HB3 -0.28 0.03 0.06 -0.04 2.02 1.79 1cddA1 PRO 155 HG2 0.09 -0.01 0.11 -0.04 2.03 2.17 1cddA1 PRO 155 HG3 0.04 0.05 0.05 -0.04 2.03 2.12 1cddA1 PRO 155 HD2 0.00 0.13 0.25 -0.04 3.68 4.02 1cddA1 PRO 155 HD3 -0.04 0.17 -0.04 -0.04 3.65 3.70 1cddA1 VAL 156 H -0.21 0.19 0.16 -0.55 8.24 7.84 1cddA1 VAL 156 HA -0.05 0.08 0.74 -0.75 4.13 4.15 1cddA1 VAL 156 HB -0.05 0.01 0.06 -0.04 2.12 2.10 1cddA1 VAL 156 HG13 -0.10 0.01 0.07 -0.04 0.97 0.91 1cddA1 VAL 156 HG23 -0.02 -0.01 -0.05 -0.04 0.95 0.83 1cddA1 PHE 157 H 0.21 0.11 0.03 -0.55 8.34 8.13 1cddA1 PHE 157 HA -0.00 0.24 0.75 -0.75 4.62 4.86 1cddA1 PHE 157 HB2 -0.00 -0.01 -0.07 -0.04 3.15 3.03 1cddA1 PHE 157 HB3 -0.00 -0.00 0.09 -0.04 3.06 3.11 1cddA1 PHE 157 HD2 -0.00 -0.04 -0.06 -0.04 7.28 7.15 1cddA1 PHE 157 HE2 0.00 0.03 -0.06 -0.04 7.38 7.32 1cddA1 PHE 157 HZ 0.00 0.01 -0.05 -0.04 7.32 7.25 1cddA1 ALA 158 H 0.19 0.17 0.07 -0.55 8.40 8.28 1cddA1 ALA 158 HA 0.05 0.04 0.55 -0.75 4.34 4.23 1cddA1 ALA 158 HB3 0.06 0.03 0.13 -0.04 1.41 1.59 1cddA1 GLY 159 H 0.04 0.16 0.25 -0.55 8.43 8.34 1cddA1 GLY 159 HA2 0.03 -0.00 0.26 -0.51 4.01 3.78 1cddA1 GLY 159 HA3 0.03 0.13 0.19 -0.51 4.01 3.85 1cddA1 ASP 160 H 0.07 0.34 -0.09 -0.55 8.40 8.17 1cddA1 ASP 160 HA 0.05 0.08 0.52 -0.75 4.63 4.51 1cddA1 ASP 160 HB2 0.05 0.00 -0.02 -0.04 2.71 2.70 1cddA1 ASP 160 HB3 0.05 -0.05 0.03 -0.04 2.70 2.70 1cddA1 SER 161 H 0.02 0.05 0.21 -0.55 8.46 8.19 1cddA1 SER 161 HA 0.01 0.27 0.82 -0.75 4.49 4.84 1cddA1 SER 161 HB2 0.01 0.00 0.19 -0.04 3.95 4.11 1cddA1 SER 161 HB3 0.01 0.17 0.15 -0.04 3.93 4.22 1cddA1 GLU 162 H 0.01 0.21 0.15 -0.55 8.60 8.42 1cddA1 GLU 162 HA 0.00 0.12 0.48 -0.75 4.29 4.14 1cddA1 GLU 162 HB2 0.00 0.05 0.19 -0.04 2.09 2.29 1cddA1 GLU 162 HB3 0.00 -0.01 0.11 -0.04 1.99 2.05 1cddA1 GLU 162 HG2 -0.00 -0.02 0.06 -0.04 2.34 2.33 1cddA1 GLU 162 HG3 -0.00 0.05 0.08 -0.04 2.34 2.43 1cddA1 ASP 163 H 0.00 0.10 -0.11 -0.55 8.40 7.84 1cddA1 ASP 163 HA 0.00 0.08 0.42 -0.75 4.63 4.38 1cddA1 ASP 163 HB2 0.00 0.05 0.09 -0.04 2.71 2.81 1cddA1 ASP 163 HB3 0.01 -0.05 0.10 -0.04 2.70 2.72 1cddA1 ASP 164 H 0.01 0.02 -0.11 -0.55 8.40 7.77 1cddA1 ASP 164 HA 0.02 0.05 0.32 -0.75 4.63 4.26 1cddA1 ASP 164 HB2 0.03 0.05 0.18 -0.04 2.71 2.93 1cddA1 ASP 164 HB3 0.04 0.09 0.08 -0.04 2.70 2.87 1cddA1 ILE 165 H 0.02 0.45 -0.46 -0.55 8.25 7.71 1cddA1 ILE 165 HA 0.03 0.08 0.45 -0.75 4.18 3.98 1cddA1 ILE 165 HB 0.00 0.08 0.15 -0.04 1.89 2.08 1cddA1 ILE 165 HG12 0.02 0.16 -0.07 -0.04 1.49 1.56 1cddA1 ILE 165 HG13 0.00 -0.02 -0.05 -0.04 1.21 1.10 1cddA1 ILE 165 HG23 -0.00 -0.01 -0.19 -0.04 0.93 0.68 1cddA1 ILE 165 HD13 0.02 0.00 -0.02 -0.04 0.88 0.84 1cddA1 THR 166 H 0.00 0.63 0.16 -0.55 8.28 8.53 1cddA1 THR 166 HA -0.01 -0.01 0.35 -0.75 4.39 3.97 1cddA1 THR 166 HB 0.00 0.02 0.19 -0.04 4.32 4.50 1cddA1 THR 166 HG23 0.00 -0.03 -0.02 -0.04 1.22 1.13 1cddA1 ALA 167 H 0.01 0.66 -0.22 -0.55 8.40 8.29 1cddA1 ALA 167 HA -0.00 -0.02 0.56 -0.75 4.34 4.12 1cddA1 ALA 167 HB3 0.01 0.02 0.00 -0.04 1.41 1.40 1cddA1 ARG 168 H 0.01 0.44 -0.07 -0.55 8.46 8.30 1cddA1 ARG 168 HA 0.01 -0.00 0.46 -0.75 4.34 4.05 1cddA1 ARG 168 HB2 0.04 0.16 0.26 -0.04 1.90 2.32 1cddA1 ARG 168 HB3 0.02 -0.00 -0.02 -0.04 1.80 1.75 1cddA1 ARG 168 HG2 0.04 -0.04 0.05 -0.04 1.67 1.68 1cddA1 ARG 168 HG3 0.05 -0.04 0.08 -0.04 1.67 1.73 1cddA1 ARG 168 HD2 0.09 -0.01 0.03 -0.04 3.22 3.28 1cddA1 ARG 168 HD3 0.17 -0.05 0.04 -0.04 3.22 3.34 1cddA1 VAL 169 H -0.01 0.57 -0.19 -0.55 8.24 8.06 1cddA1 VAL 169 HA -0.03 0.06 0.47 -0.75 4.13 3.87 1cddA1 VAL 169 HB -0.02 0.18 0.13 -0.04 2.12 2.36 1cddA1 VAL 169 HG13 -0.03 -0.03 -0.25 -0.04 0.97 0.62 1cddA1 VAL 169 HG23 -0.02 0.03 -0.12 -0.04 0.95 0.81 1cddA1 GLN 170 H -0.06 0.73 0.10 -0.55 8.47 8.70 1cddA1 GLN 170 HA -0.19 -0.11 0.40 -0.75 4.36 3.71 1cddA1 GLN 170 HB2 -0.05 0.14 0.24 -0.04 2.15 2.43 1cddA1 GLN 170 HB3 -0.15 -0.02 -0.07 -0.04 2.02 1.74 1cddA1 GLN 170 HG2 -0.01 -0.10 0.05 -0.04 2.40 2.29 1cddA1 GLN 170 HG3 -0.00 0.10 0.02 -0.04 2.39 2.46 1cddA1 GLN 170 HE21 0.07 -0.02 -0.02 -0.04 6.97 6.96 1cddA1 GLN 170 HE22 0.04 0.01 -0.05 -0.04 7.69 7.66 1cddA1 THR 171 H -0.10 0.60 -0.34 -0.55 8.28 7.89 1cddA1 THR 171 HA -0.15 -0.02 0.27 -0.75 4.39 3.74 1cddA1 THR 171 HB 0.01 -0.02 -0.02 -0.04 4.32 4.25 1cddA1 THR 171 HG23 0.02 0.04 0.00 -0.04 1.22 1.25 1cddA1 GLN 172 H -0.07 0.47 -0.07 -0.55 8.47 8.26 1cddA1 GLN 172 HA -0.02 0.04 0.43 -0.75 4.36 4.05 1cddA1 GLN 172 HB2 -0.04 0.10 0.16 -0.04 2.15 2.33 1cddA1 GLN 172 HB3 -0.03 -0.07 -0.02 -0.04 2.02 1.85 1cddA1 GLN 172 HG2 -0.01 0.10 0.04 -0.04 2.40 2.49 1cddA1 GLN 172 HG3 -0.01 0.02 -0.11 -0.04 2.39 2.25 1cddA1 GLN 172 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 1cddA1 GLN 172 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.61 1cddA1 GLU 173 H -0.15 0.50 -0.21 -0.55 8.60 8.19 1cddA1 GLU 173 HA -0.06 -0.03 0.20 -0.75 4.29 3.65 1cddA1 GLU 173 HB2 -0.14 0.10 0.14 -0.04 2.09 2.15 1cddA1 GLU 173 HB3 0.00 -0.09 0.03 -0.04 1.99 1.89 1cddA1 GLU 173 HG2 -0.06 -0.04 -0.06 -0.04 2.34 2.14 1cddA1 GLU 173 HG3 -0.10 0.20 -0.13 -0.04 2.34 2.28 1cddA1 HIS 174 H -0.35 0.57 -0.11 -0.55 8.41 7.98 1cddA1 HIS 174 HA 0.03 -0.07 0.22 -0.75 4.63 4.06 1cddA1 HIS 174 HB2 0.01 0.16 0.03 -0.04 3.26 3.42 1cddA1 HIS 174 HB3 0.01 -0.04 0.11 -0.04 3.20 3.24 1cddA1 HIS 174 HD2 0.02 -0.00 -0.11 -0.04 6.97 6.83 1cddA1 HIS 174 HE1 0.04 -0.24 -0.21 -0.04 7.75 7.29 1cddA1 ALA 175 H 0.02 0.41 -0.48 -0.55 8.40 7.81 1cddA1 ALA 175 HA 0.03 0.16 0.98 -0.75 4.34 4.75 1cddA1 ALA 175 HB3 0.02 -0.01 0.06 -0.04 1.41 1.44 1cddA1 ILE 176 H -0.01 0.58 0.14 -0.55 8.25 8.41 1cddA1 ILE 176 HA -0.09 0.06 0.56 -0.75 4.18 3.96 1cddA1 ILE 176 HB -0.04 0.28 0.09 -0.04 1.89 2.18 1cddA1 ILE 176 HG12 -0.02 -0.02 -0.13 -0.04 1.49 1.28 1cddA1 ILE 176 HG13 -0.04 -0.03 -0.13 -0.04 1.21 0.98 1cddA1 ILE 176 HG23 -0.09 -0.03 -0.17 -0.04 0.93 0.60 1cddA1 ILE 176 HD13 -0.01 0.02 -0.13 -0.04 0.88 0.72 1cddA1 TYR 177 H 0.08 0.69 0.14 -0.55 8.29 8.65 1cddA1 TYR 177 HA -0.14 -0.04 -0.05 -0.75 4.56 3.57 1cddA1 TYR 177 HB2 -0.04 -0.00 0.08 -0.04 3.06 3.05 1cddA1 TYR 177 HB3 -0.05 0.06 -0.07 -0.04 2.98 2.88 1cddA1 TYR 177 HD2 -0.09 -0.04 -0.05 -0.04 7.15 6.93 1cddA1 TYR 177 HE2 -0.13 0.02 -0.08 -0.04 6.85 6.62 1cddA1 PRO 178 HA -0.11 0.02 0.30 -0.51 4.44 4.14 1cddA1 PRO 178 HB2 -0.04 0.06 -0.03 -0.04 2.28 2.23 1cddA1 PRO 178 HB3 -0.05 0.04 -0.07 -0.04 2.02 1.90 1cddA1 PRO 178 HG2 0.01 0.22 -0.06 -0.04 2.03 2.16 1cddA1 PRO 178 HG3 -0.04 -0.07 -0.23 -0.04 2.03 1.65 1cddA1 PRO 178 HD2 0.03 0.15 -0.62 -0.04 3.68 3.20 1cddA1 PRO 178 HD3 0.12 0.01 -0.03 -0.04 3.65 3.71 1cddA1 LEU 179 H -0.11 0.30 -0.25 -0.55 8.37 7.76 1cddA1 LEU 179 HA -0.20 0.03 0.31 -0.75 4.35 3.74 1cddA1 LEU 179 HB2 -0.13 0.11 0.16 -0.04 1.64 1.73 1cddA1 LEU 179 HB3 -0.30 0.13 0.16 -0.04 1.64 1.59 1cddA1 LEU 179 HG -0.61 -0.04 -0.13 -0.04 1.64 0.81 1cddA1 LEU 179 HD13 0.03 -0.00 0.03 -0.04 0.93 0.95 1cddA1 LEU 179 HD23 -0.10 -0.01 -0.02 -0.04 0.89 0.72 1cddA1 VAL 180 H -0.37 0.52 -0.29 -0.55 8.24 7.54 1cddA1 VAL 180 HA -1.20 0.01 0.25 -0.75 4.13 2.43 1cddA1 VAL 180 HB -0.14 0.10 -0.01 -0.04 2.12 2.03 1cddA1 VAL 180 HG13 -0.11 -0.02 -0.23 -0.04 0.97 0.57 1cddA1 VAL 180 HG23 -0.48 -0.00 -0.11 -0.04 0.95 0.32 1cddA1 ILE 181 H -0.15 0.48 -0.10 -0.55 8.25 7.93 1cddA1 ILE 181 HA -0.03 -0.02 0.37 -0.75 4.18 3.75 1cddA1 ILE 181 HB -0.13 0.14 0.10 -0.04 1.89 1.96 1cddA1 ILE 181 HG12 -0.25 -0.05 -0.09 -0.04 1.49 1.07 1cddA1 ILE 181 HG13 -0.19 0.01 -0.04 -0.04 1.21 0.95 1cddA1 ILE 181 HG23 -0.06 -0.02 -0.13 -0.04 0.93 0.67 1cddA1 ILE 181 HD13 -0.46 -0.04 -0.20 -0.04 0.88 0.14 1cddA1 SER 182 H -0.13 0.51 -0.25 -0.55 8.46 8.05 1cddA1 SER 182 HA 0.04 -0.02 0.33 -0.75 4.49 4.08 1cddA1 SER 182 HB2 -0.05 0.08 0.18 -0.04 3.95 4.12 1cddA1 SER 182 HB3 0.07 0.00 0.05 -0.04 3.93 4.01 1cddA1 TRP 183 H -0.10 0.49 -0.06 -0.55 7.97 7.76 1cddA1 TRP 183 HA 0.04 -0.02 0.09 -0.75 4.62 3.98 1cddA1 TRP 183 HB2 0.10 0.12 -0.05 -0.04 3.23 3.36 1cddA1 TRP 183 HB3 0.07 -0.07 -0.13 -0.04 3.23 3.06 1cddA1 TRP 183 HD1 0.03 -0.02 -0.05 -0.04 7.22 7.13 1cddA1 TRP 183 HE1 0.01 -0.05 -0.04 -0.04 10.20 10.08 1cddA1 TRP 183 HE3 0.07 0.03 -0.11 -0.04 7.59 7.54 1cddA1 TRP 183 HZ2 -0.02 -0.03 -0.05 -0.04 7.44 7.30 1cddA1 TRP 183 HZ3 0.02 0.08 -0.16 -0.04 7.13 7.03 1cddA1 TRP 183 HH2 -0.03 -0.06 -0.10 -0.04 7.19 6.97 1cddA1 PHE 184 H 0.32 0.34 -0.64 -0.55 8.34 7.81 1cddA1 PHE 184 HA 0.18 0.02 0.45 -0.75 4.62 4.52 1cddA1 PHE 184 HB2 0.10 -0.03 0.01 -0.04 3.15 3.19 1cddA1 PHE 184 HB3 0.05 0.12 0.13 -0.04 3.06 3.31 1cddA1 PHE 184 HD2 0.17 -0.02 -0.17 -0.04 7.28 7.22 1cddA1 PHE 184 HE2 0.21 0.03 -0.05 -0.04 7.38 7.53 1cddA1 PHE 184 HZ 0.13 0.04 0.18 -0.04 7.32 7.62 1cddA1 ALA 185 H 0.22 0.60 -0.03 -0.55 8.40 8.65 1cddA1 ALA 185 HA 0.07 0.05 0.50 -0.75 4.34 4.21 1cddA1 ALA 185 HB3 0.12 0.02 0.10 -0.04 1.41 1.60 1cddA1 ASP 186 H -0.02 -0.03 -0.05 -0.55 8.40 7.76 1cddA1 ASP 186 HA 0.03 0.06 0.63 -0.75 4.63 4.60 1cddA1 ASP 186 HB2 0.13 0.24 -0.36 -0.04 2.71 2.68 1cddA1 ASP 186 HB3 0.07 -0.19 -0.00 -0.04 2.70 2.54 1cddA1 GLY 187 H -0.09 0.37 0.17 -0.55 8.43 8.33 1cddA1 GLY 187 HA2 -0.13 0.07 0.47 -0.51 4.01 3.91 1cddA1 GLY 187 HA3 -0.05 -0.00 0.20 -0.51 4.01 3.65 1cddA1 ARG 188 H 0.03 0.29 -0.67 -0.55 8.46 7.56 1cddA1 ARG 188 HA -0.00 -0.04 0.48 -0.75 4.34 4.02 1cddA1 ARG 188 HB2 0.11 0.16 0.01 -0.04 1.90 2.13 1cddA1 ARG 188 HB3 -0.08 -0.16 -0.00 -0.04 1.80 1.52 1cddA1 ARG 188 HG2 -0.02 -0.09 0.05 -0.04 1.67 1.58 1cddA1 ARG 188 HG3 0.03 0.22 0.05 -0.04 1.67 1.92 1cddA1 ARG 188 HD2 0.02 -0.02 0.00 -0.04 3.22 3.19 1cddA1 ARG 188 HD3 0.10 0.02 -0.03 -0.04 3.22 3.26 1cddA1 LEU 189 H 0.06 0.20 -0.35 -0.55 8.37 7.73 1cddA1 LEU 189 HA 0.18 0.30 1.17 -0.75 4.35 5.25 1cddA1 LEU 189 HB2 0.44 -0.09 -0.27 -0.04 1.64 1.68 1cddA1 LEU 189 HB3 0.46 -0.05 -0.16 -0.04 1.64 1.85 1cddA1 LEU 189 HG 0.75 0.05 -0.32 -0.04 1.64 2.08 1cddA1 LEU 189 HD13 0.47 0.00 -0.15 -0.04 0.93 1.21 1cddA1 LEU 189 HD23 0.37 -0.03 -0.19 -0.04 0.89 1.01 1cddA1 LYS 190 H 0.18 0.72 0.43 -0.55 8.42 9.19 1cddA1 LYS 190 HA 0.09 0.19 0.93 -0.75 4.32 4.77 1cddA1 LYS 190 HB2 -0.04 0.09 -0.22 -0.04 1.87 1.65 1cddA1 LYS 190 HB3 -0.41 -0.10 -0.11 -0.04 1.79 1.13 1cddA1 LYS 190 HG2 0.04 -0.08 -0.01 -0.04 1.46 1.37 1cddA1 LYS 190 HG3 -0.03 -0.07 0.13 -0.04 1.46 1.45 1cddA1 LYS 190 HD2 -0.08 -0.08 0.06 -0.04 1.69 1.55 1cddA1 LYS 190 HD3 -0.14 0.31 0.09 -0.04 1.68 1.89 1cddA1 LYS 190 HE2 -0.09 0.09 0.07 -0.04 2.99 3.02 1cddA1 LYS 190 HE3 -0.02 -0.02 -0.22 -0.04 2.99 2.69 1cddA1 MET 191 H -0.18 0.20 0.13 -0.55 8.47 8.08 1cddA1 MET 191 HA -0.07 0.33 1.11 -0.75 4.52 5.13 1cddA1 MET 191 HB2 -1.72 0.04 -0.22 -0.04 2.15 0.20 1cddA1 MET 191 HB3 -0.52 -0.02 0.17 -0.04 2.03 1.62 1cddA1 MET 191 HG2 -0.24 0.16 -0.27 -0.04 2.63 2.24 1cddA1 MET 191 HG3 -0.71 -0.01 -0.15 -0.04 2.56 1.64 1cddA1 MET 191 HE3 0.02 0.02 -0.10 -0.04 2.10 2.00 1cddA1 HIS 192 H 0.15 0.33 0.11 -0.55 8.41 8.45 1cddA1 HIS 192 HA 0.01 0.08 0.85 -0.75 4.63 4.81 1cddA1 HIS 192 HB2 -0.17 0.04 0.09 -0.04 3.26 3.18 1cddA1 HIS 192 HB3 -0.16 -0.03 0.07 -0.04 3.20 3.04 1cddA1 HIS 192 HD2 -2.38 0.02 -0.03 -0.04 6.97 4.54 1cddA1 HIS 192 HE1 -0.19 0.04 -0.06 -0.04 7.75 7.49 1cddA1 GLU 193 H 0.14 0.13 0.11 -0.55 8.60 8.44 1cddA1 GLU 193 HA 0.09 -0.06 0.38 -0.75 4.29 3.95 1cddA1 GLU 193 HB2 0.11 -0.02 0.07 -0.04 2.09 2.21 1cddA1 GLU 193 HB3 0.17 0.07 0.08 -0.04 1.99 2.27 1cddA1 GLU 193 HG2 0.08 0.05 -0.22 -0.04 2.34 2.20 1cddA1 GLU 193 HG3 0.06 -0.03 0.01 -0.04 2.34 2.35 1cddA1 ASN 194 H 0.06 0.10 -0.04 -0.55 8.53 8.11 1cddA1 ASN 194 HA 0.04 0.02 0.23 -0.75 4.76 4.29 1cddA1 ASN 194 HB2 0.04 0.09 -0.16 -0.04 2.88 2.81 1cddA1 ASN 194 HB3 0.04 -0.02 0.20 -0.04 2.79 2.97 1cddA1 ASN 194 HD21 0.05 0.03 -0.01 -0.04 7.03 7.06 1cddA1 ASN 194 HD22 0.05 -0.14 -0.08 -0.04 7.74 7.53 1cddA1 ALA 195 H 0.09 0.19 -0.60 -0.55 8.40 7.53 1cddA1 ALA 195 HA -0.15 0.13 1.05 -0.75 4.34 4.62 1cddA1 ALA 195 HB3 -0.29 0.07 0.02 -0.04 1.41 1.16 1cddA1 ALA 196 H -0.15 0.18 0.11 -0.55 8.40 7.99 1cddA1 ALA 196 HA -0.02 0.18 0.81 -0.75 4.34 4.56 1cddA1 ALA 196 HB3 0.28 0.02 -0.06 -0.04 1.41 1.61 1cddA1 TRP 197 H 0.32 0.76 0.40 -0.55 7.97 8.90 1cddA1 TRP 197 HA 0.00 0.21 1.00 -0.75 4.62 5.08 1cddA1 TRP 197 HB2 -0.11 0.00 -0.01 -0.04 3.23 3.07 1cddA1 TRP 197 HB3 0.00 -0.02 -0.46 -0.04 3.23 2.72 1cddA1 TRP 197 HD1 -0.33 0.16 0.10 -0.04 7.22 7.11 1cddA1 TRP 197 HE1 -0.04 0.38 0.23 -0.04 10.20 10.73 1cddA1 TRP 197 HE3 0.05 0.24 -0.10 -0.04 7.59 7.74 1cddA1 TRP 197 HZ2 0.08 0.08 -0.04 -0.04 7.44 7.52 1cddA1 TRP 197 HZ3 0.04 -0.04 0.06 -0.04 7.13 7.15 1cddA1 TRP 197 HH2 0.04 -0.04 -0.00 -0.04 7.19 7.15 1cddA1 LEU 198 H 0.08 0.32 0.03 -0.55 8.37 8.24 1cddA1 LEU 198 HA 0.07 0.16 0.98 -0.75 4.35 4.80 1cddA1 LEU 198 HB2 -0.13 0.04 0.18 -0.04 1.64 1.69 1cddA1 LEU 198 HB3 -0.17 -0.40 0.31 -0.04 1.64 1.33 1cddA1 LEU 198 HG -0.39 0.09 -0.02 -0.04 1.64 1.28 1cddA1 LEU 198 HD13 -0.32 0.00 -0.05 -0.04 0.93 0.52 1cddA1 LEU 198 HD23 -0.97 -0.03 0.00 -0.04 0.89 -0.14 1cddA1 ASP 199 H -0.07 0.07 0.10 -0.55 8.40 7.95 1cddA1 ASP 199 HA -0.01 0.20 0.44 -0.75 4.63 4.51 1cddA1 ASP 199 HB2 -0.06 -0.06 0.24 -0.04 2.71 2.79 1cddA1 ASP 199 HB3 -0.04 -0.00 0.18 -0.04 2.70 2.80 1cddA1 GLY 200 H 0.09 0.51 -0.05 -0.55 8.43 8.44 1cddA1 GLY 200 HA2 0.07 -0.00 0.32 -0.51 4.01 3.89 1cddA1 GLY 200 HA3 0.06 0.08 0.59 -0.51 4.01 4.23 1cddA1 GLN 201 H 0.10 0.30 -0.59 -0.55 8.47 7.73 1cddA1 GLN 201 HA 0.22 0.04 0.61 -0.75 4.36 4.46 1cddA1 GLN 201 HB2 0.03 0.15 -0.29 -0.04 2.15 2.00 1cddA1 GLN 201 HB3 0.06 -0.03 0.04 -0.04 2.02 2.06 1cddA1 GLN 201 HG2 0.02 -0.13 -0.00 -0.04 2.40 2.24 1cddA1 GLN 201 HG3 -0.01 0.08 0.02 -0.04 2.39 2.44 1cddA1 GLN 201 HE21 0.00 -0.03 0.04 -0.04 6.97 6.93 1cddA1 GLN 201 HE22 -0.02 -0.04 0.04 -0.04 7.69 7.63 1cddA1 ARG 202 H 0.25 0.12 0.20 -0.55 8.46 8.48 1cddA1 ARG 202 HA -0.81 0.11 0.53 -0.75 4.34 3.41 1cddA1 ARG 202 HB2 -1.14 -0.01 0.14 -0.04 1.90 0.85 1cddA1 ARG 202 HB3 -0.24 -0.09 0.16 -0.04 1.80 1.60 1cddA1 ARG 202 HG2 -0.34 -0.01 -0.13 -0.04 1.67 1.15 1cddA1 ARG 202 HG3 -0.78 0.10 0.03 -0.04 1.67 0.98 1cddA1 ARG 202 HD2 -1.47 0.00 0.02 -0.04 3.22 1.74 1cddA1 ARG 202 HD3 -0.29 -0.08 0.02 -0.04 3.22 2.83 1cddA1 LEU 203 H -0.28 0.73 0.45 -0.55 8.37 8.72 1cddA1 LEU 203 HA -0.05 0.10 0.80 -0.75 4.35 4.45 1cddA1 LEU 203 HB2 -0.05 -0.03 0.23 -0.04 1.64 1.75 1cddA1 LEU 203 HB3 0.01 0.08 0.22 -0.04 1.64 1.91 1cddA1 LEU 203 HG -0.01 -0.06 0.05 -0.04 1.64 1.58 1cddA1 LEU 203 HD13 0.10 -0.03 -0.00 -0.04 0.93 0.97 1cddA1 LEU 203 HD23 -0.03 0.05 0.09 -0.04 0.89 0.95 1cddA1 PRO 204 HA -0.04 0.13 0.61 -0.51 4.44 4.63 1cddA1 PRO 204 HB2 0.01 -0.14 0.05 -0.04 2.28 2.16 1cddA1 PRO 204 HB3 0.00 0.03 0.13 -0.04 2.02 2.14 1cddA1 PRO 204 HG2 0.07 -0.07 0.04 -0.04 2.03 2.03 1cddA1 PRO 204 HG3 0.08 0.01 0.07 -0.04 2.03 2.15 1cddA1 PRO 204 HD2 0.05 0.35 0.39 -0.04 3.68 4.43 1cddA1 PRO 204 HD3 0.03 0.12 0.25 -0.04 3.65 4.01 1cddA1 PRO 205 HA -0.00 0.12 0.50 -0.51 4.44 4.54 1cddA1 PRO 205 HB2 -0.01 -0.02 0.05 -0.04 2.28 2.26 1cddA1 PRO 205 HB3 -0.01 0.01 0.14 -0.04 2.02 2.12 1cddA1 PRO 205 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 1cddA1 PRO 205 HG3 -0.03 0.10 0.09 -0.04 2.03 2.15 1cddA1 PRO 205 HD2 -0.02 0.07 0.22 -0.04 3.68 3.91 1cddA1 PRO 205 HD3 -0.04 0.23 0.25 -0.04 3.65 4.04 1cddA1 GLN 206 H 0.02 0.06 -0.48 -0.55 8.47 7.52 1cddA1 GLN 206 HA 0.02 0.14 0.75 -0.75 4.36 4.52 1cddA1 GLN 206 HB2 0.02 -0.04 0.01 -0.04 2.15 2.11 1cddA1 GLN 206 HB3 0.01 -0.03 -0.07 -0.04 2.02 1.90 1cddA1 GLN 206 HG2 0.00 -0.03 -0.08 -0.04 2.40 2.24 1cddA1 GLN 206 HG3 0.04 0.09 -0.19 -0.04 2.39 2.28 1cddA1 GLN 206 HE21 -0.12 -0.04 -0.13 -0.04 6.97 6.64 1cddA1 GLN 206 HE22 0.03 0.10 -0.18 -0.04 7.69 7.60 1cddA1 GLY 207 H 0.05 0.54 -0.18 -0.55 8.43 8.29 1cddA1 GLY 207 HA2 0.09 0.16 0.32 -0.51 4.01 4.07 1cddA1 GLY 207 HA3 0.11 -0.06 0.22 -0.51 4.01 3.77 1cddA1 TYR 208 H 0.18 0.01 0.06 -0.55 8.29 7.99 1cddA1 TYR 208 HA 0.09 -0.05 0.37 -0.75 4.56 4.22 1cddA1 TYR 208 HB2 0.03 -0.05 -0.06 -0.04 3.06 2.95 1cddA1 TYR 208 HB3 0.02 0.25 0.03 -0.04 2.98 3.24 1cddA1 TYR 208 HD2 0.02 0.09 -0.06 -0.04 7.15 7.16 1cddA1 TYR 208 HE2 0.01 -0.06 -0.28 -0.04 6.85 6.49 1cddA1 ALA 209 H -0.85 0.07 0.02 -0.55 8.40 7.09 1cddA1 ALA 209 HA -0.46 0.19 0.71 -0.75 4.34 4.02 1cddA1 ALA 209 HB3 -0.32 0.03 -0.00 -0.04 1.41 1.07 1cddA1 ALA 210 H -0.52 0.35 -0.14 -0.55 8.40 7.54 1cddA1 ALA 210 HA -0.16 0.07 0.31 -0.75 4.34 3.80 1cddA1 ALA 210 HB3 -0.04 0.04 0.17 -0.04 1.41 1.54 1cddA1 ASP 211 H 0.21 0.26 0.06 -0.55 8.40 8.38 1cddA1 ASP 211 HA 0.22 0.12 0.57 -0.75 4.63 4.78 1cddA1 ASP 211 HB2 0.06 -0.01 -0.01 -0.04 2.71 2.71 1cddA1 ASP 211 HB3 0.06 0.14 0.08 -0.04 2.70 2.94 1cddA1 GLU 212 H 0.08 0.32 0.02 -0.55 8.60 8.48 1cddA1 GLU 212 HA -0.02 0.20 0.56 -0.75 4.29 4.28 1cddA1 GLU 212 HB2 -0.05 0.02 0.07 -0.04 2.09 2.09 1cddA1 GLU 212 HB3 -0.00 0.01 -0.05 -0.04 1.99 1.90 1cddA1 GLU 212 HG2 -0.03 -0.00 0.01 -0.04 2.34 2.28 1cddA1 GLU 212 HG3 -0.01 0.03 0.01 -0.04 2.34 2.32